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Tutorial Docking and ADMET notebook

Welcome to deeporigin docking and ADMET prediction tutorial. For details on each function, please refer to the Documentation page. If anything in this tutorial or the documentation is unclear, please reach out to support@deeporigin.com.

Please refer to this documentation or use help() buil-in Python function which provides help and detailed documentation on each function, e.g., help(docking client), help(Ligand), etc.

This tutorial combines the key steps for molecular docking using the deeporigin package into one streamlined workflow. It covers fetching a PDB structure, preparing the protein (filling missing sidechains, building missing loops, protonating), preparing ligands (protonating), defining the docking site, performing docking, and predicting ADMET properties through proprietary models.

There are four main directories in this workflow:

  1. docking_results: This directory stores the combined docking outputs, including the prepared protein used in docking, SDF files of docked ligands, and predicted ADMET properties.
  2. example_files: Contains example files to help you get started.
  3. pocket_results: Holds the pocket information, such as CSV files with pocket data and PDB coordinates for each identified pocket.
  4. working_dir: Stores the more granular files generated at each step of the workflow.

We start by importing deeporigin package and setting the primary interface objects including docking client and pocket_finder_client.

from deeporigin import *

docking_client = DockingClient()
pocket_finder_client = PocketFinderClient()

Protein Loading​

We load the protein structure using one of three options: (1) fetching it via a known PDB ID from the RCSB PDB; (2) using a user-uploaded protein structure (e.g., one prepared elsewhere, a predicted model, or an unpublished structure); or (3) using a protein block.

For example, here we use option (1) to fetch the co-crystal structure of an FDA-approved TYK2 inhibitor BMS-986165 bound to the pseudokinase domain of protein available under PDB ID 6NZP. We then proceed to visualize the protein using the integrated Molstar viewer and review the relevant sections of the 6NZP entry from the PDB database. Note that this step is optional and primarily intended for initial analysis; the protein can also be loaded directly into docking_client below.

PDB_ID = "6NZP"
protein = Protein(pdb_id=PDB_ID)   ## Option 1: protein   from PDB ID

# protein = Protein(file_path=protein_path)   ## Option 2: protein   from file

# protein = Protein(block_content=protein_content, block_type="pdb")   ## Option 3: protein   from string

protein.visualize()
protein
Moving forward with extracted file format pdb.

Ligand(s) Loading​

We then load the ligands for docking using one of six methods: (1) an SDF file with one or more ligands, (2) a CSV file with one or more ligands in a column named “smiles,” (3) a PDB ligand identifier (e.g., “ATP”), (4) a MOL2 file containing one or more ligands, (5) a SMILES strings for one or more ligands, or (6) a ligand block.

In this example we load a csv file with SMILES for a preliminarily prepared set of 20 drug-like TYK2 inhibitors curated from Binding DB.

# ligands = Ligand.create_ligands_from_sdf('/home/bench-user/example-files/ligands/compounds.sdf')   ## Option 1: ligands   from sdf

ligands = Ligand.create_ligands_from_csv('tyk2-20-actives.csv')   ## Option 2: ligands   from csv

# ligand = Ligand(identifier="ATP")   ## Option 3: ligand   from identifier

# ligand = Ligand(file_path=ligand_mol2)   ## Option 4: ligand   from mol2

# ligand = Ligand(smiles="CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1")   ## Option 5: ligand   from smiles

# ligand = Ligand(block_content=ligand_block_content, block_type=ligand_block_type)   ## Option 6: ligand   from block

Ligand(s) Preparation for Docking​

The uploaded ligands are charged and protonated at pH 7.4. This method assumes that the input ligand SMILES already include predefined tautomers and stereochemical configurations. We are actively working on adding tautomer and stereoisomer enumeration to expand the scope of supported ligand variations in the future.

ligands = Ligand.protonate_molecules(ligands)
Protonating Molecules: 100% 20/20 [00:28<00:00,  1.44s/it]

Protein and Crystal Ligand Preparation for Docking​

We now return to processing the protein structure. Previously, we optionally fetched and reviewed the 6NZP structure; now, it is directly loaded into docking_client.prepare() to prepare the protein and, optionally, the crystal ligand for docking. This step cleans HETATM records (while optionally retaining selected residue names via keep_resnames, such as cofactor molecules), fills in missing atoms and sidechains, and, when model_loops is set to True, builds missing loops. It also adds endcaps, assigns charges, and protonates sidechains. By default, metal ions (e.g., Mg, Ca, Zn, Fe, Cu, Na, K, Hg, Co, U, Cd, Ni) are preserved, though selected metals can be removed using the remove_metals option.

Subsequently, protein and crystal_ligand objects are created from the docking_data object for use in docking.

In this example, we extract only chain A of 6NZP and optionally prepare the crystal ligand by specifying ligand_res_name="LB7". An empty string for ligand_res_name prepares only the protein; however, including the crystal ligand offers the advantage of directly defining the docking site in the next step or performing self-docking with RMSD of docked vs crystal calculation.

docking_data = docking_client.prepare(
    pdb_id="6NZP",           ## Or pdb_file_path="structure.pdb" or protein=protein_obj
    chains=["A"],       ## Optional, can be removed and full assembly will be selected
    ligand_res_name="LB7",   ## Prepare the selected crystal ligand for docking
    keep_resnames=[],        ## Define strings of residue names (cofactors) to retain
    remove_metals=[],         ## Define strings of the metals to exclude from the default list
    # model_loops=True,      ## Add missing loops during protein preparation; default is False. This requires manually providing the protein's PDB ID for execution.
)
: File /home/bench-user/working_dir/proteins/6nzp_chains_A.pdb already exists. Overwriting.
: SMILES for LB7: CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C
: File /home/bench-user/working_dir/proteins/6nzp_chains_A_no_hetatm.pdb already exists. Overwriting.
print(docking_data)
{'ligand_res_name': 'LB7', 'raw_protein_path': PosixPath('/home/bench-user/working_dir/proteins/6nzp.pdb'), 'prepared_protein_path': '/home/bench-user/working_dir/proteins/prepared_for_LB7/6nzp_chains_A_no_hetatm_aligned.pdb', 'prepared_ligand_path': '/home/bench-user/working_dir/proteins/prepared_for_LB7/LB7_aligned.pdb'}
protein = Protein(file_path=docking_data["prepared_protein_path"])   # update with prepared protein object
crystal_ligand = Ligand(file_path=docking_data["prepared_ligand_path"])   # update with prepared crystal ligand object

Pocket Finder (Optional)​

In this step, using our proprietary Pocket Finder we optionally search for pockets that are potentially druggable by small drug-like ligands. In this example, the method identifies five pockets in the previously prepared 6NZP chain A structure, displays them in different colors, and generates a dataframe containing pocket information such as druggability score, volume, hydrophobicity, etc. The associated CSV file and PDB coordinates of the pocket points are also saved in the pocket_results directory.

Following pocket search in the next step of this workflow, a selected pocket identified by pocket search can be directly loaded in the pocket_data for docking site definition. Note that this step is optional.

protein, pockets_report = pocket_finder_client.find_pockets(protein)
Output()
pocket_finder_client.show_pockets(protein=protein, pockets=pockets_report.pockets)
Moving forward with extracted file format pdb.
Moving forward with extracted file format pdb.
Moving forward with extracted file format pdb.
Moving forward with extracted file format pdb.
Moving forward with extracted file format pdb.
pockets_report
 Pocket IDColorDrugability ScoreVolumeTotal SASAPolar SASAPolar/Apolar SASA RatioHydrophobicityPolarity
01red0.915845.0001466.769810.0851.23423.59622.000
12green0.85954.000333.878101.3480.53550.4442.000
23blue0.76788.000372.603138.8980.61828.6434.000
34yellow0.10670.000475.577245.2411.06535.6365.000
45magenta0.01271.000739.905318.1810.75431.2005.000

Creating Pocket Data​

To define the docking site, we create a pocket_data object. Four methods are available: (1) using a crystal structure ligand, (2) specifying protein residue ID(s), (3) selecting a pocket index from Pocket Finder, or (4) providing the pocket’s center via xyz coordinates. By default, box_size sets a 24 Å grid box for ligand sampling. If defined by a crystal ligand or pocket points, optional padding (with fit_box=True) places the box walls 5 Å from the outermost points. All methods use PCA to align the pocket’s longest dimension with the grid box, ensuring optimal ligand sampling in docking.

# Option 1: Pocket data based on crystal structure
pocket_data = PocketData(
    xref_protein=protein,
    pocket=crystal_ligand,
    fit_box=False, box_size=[24, 24, 24], # fit_box=True, padding=5.0
)

# Option 2: Pocket data based on residue ids
# pocket_data = PocketData.create_from_residues(
#     xref_protein=protein,
#     residue_ids=[805],
#     fit_box=False, box_size=[24, 24, 24],
# )

# Option 3: Pocket data based on identified novel pocket
# pocket_data = PocketData(
#     xref_protein=protein,
#     pocket=pockets_report.pockets[0],
#     fit_box=False, box_size=[24, 24, 24], # fit_box=True, padding=5.0
# )

# Option 4: Pocket data based on xyz coordinates
# pocket_data = PocketData(
#     xref_protein=protein,
#     pocket=[12.76, 23.27, 5.47],
#     fit_box=False, box_size=[24, 24, 24],
# )

Docking Grid Box Visualization​

Let's visualize the docking grid box from pocket_data placed over our protein and crystal_ligand (or pocket points or protein residues) created in the previous steps.

pocket_data.show_box()

# Option: Display the box using manually provided protein data, which may differ from the xref protein.
# Setting raise_for_protein_mismatch=False ensures that any mismatches will be ignored.

# pocket_data.show_box(protein=protein, raise_for_protein_mismatch=False)

Docking​

Now that we have prepared our ligands, protein, crystal_ligand, and pocket_data, it’s time to start the docking! For this we use docking_client.dock().

First, we will dock the crystal_ligand and compute the RMSD between its docked and crystal poses to verify pose reproducibility (aiming for < 2.0 Å). By default, the docking step generates 16 poses, so calculate_rmsds_from_crystal will report the RMSD for each of those 16 results.

Once the crystal pose is validated, we will proceed to dock the 20 active ligands. Because the ligands were already protonated in an earlier step, we’ll set protonate_ligands=False. Keep in mind that you can pass [crystal_ligand] or ligands to the docking function as appropriate.

report = docking_client.dock(
    protein=protein, ligands=[crystal_ligand], pocket_data=pocket_data,
    protonate_ligands=False,    ## protonate_ligands=True if ligands haven't been protonated above
    # progress_only=True,      ## Shows only progress bar
)

report.visualize(
    crystal_ligand_path=crystal_ligand.file_path, crystal_ligand_format=crystal_ligand.block_type
)
: Docking request initiated. Request Info: {'request_id': 'docking_jl_jUvQNAXSDg', 'run_folder_path': '/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_10_20250403180022', 'protein_file_path': '/home/bench-user/working_dir/proteins/6nzp_chains_A_no_hetatm_aligned.pdb'}



Output()



Output()


Completed: 100% | Elapsed Time: 00:28
report.results[0].calculate_rmsds_from_crystal(crystal_ligand)
[0.644979,
 1.07075,
 1.16899,
 0.808348,
 2.64066,
 1.47574,
 1.4391,
 8.07531,
 7.14763,
 6.98756,
 3.38308,
 3.70625,
 2.59157,
 2.68066,
 7.63127,
 2.26155]

We successfully reproduced the crystal pose (green) with a docked pose (magenta) at an RMSD of ~0.65 Å, an excellent result that confirms the reliability of our docking setup. Having validated the protocol with the crystal ligand, we can now proceed to dock the 20 active ligands, setting ligands=ligands as the input.

report = docking_client.dock(
    protein=protein, ligands=ligands, pocket_data=pocket_data,
    protonate_ligands=False,    ## protonate_ligands=True if ligands haven't been protonated above
    # progress_only=True,      ## Shows only progress bar
)
: Docking request initiated. Request Info: {'request_id': 'docking_jl_DY1exAF4tE', 'run_folder_path': '/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050', 'protein_file_path': '/home/bench-user/working_dir/proteins/6nzp_chains_A_no_hetatm_aligned.pdb'}



Output()


Completed: 100% | Elapsed Time: 03:32ime: 00:45

Docking Scores and Poses​

Once the docking is complete, we can review the scores and poses for each ligand in the report. For each ligand, the highest-scoring pose is displayed alongside two primary metrics:

Ranking Score This score reflects each ligand’s relative position (rank) among all ligands in a particular docking run. It does not necessarily indicate the absolute best pose or conformation for that ligand in isolation but helps compare ligands against each other.

Binding Energy This value (in kcal/mol) estimates the interaction strength between the ligand and the protein. More negative values typically imply stronger binding affinity, suggesting a more favorable interaction.

report

# include other properties of the top ligand
# report.generate_custom_report(include_props=True)
 ImageSMILESRanking ScoreBinding EnergyPath To Docked Pose
0CNc1cc(Nc2cccn(-c3cccnc3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1250.579-9.357/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_1/candidate_solution_1.sdf
1CNc1cc(Nc2cccn([C@H]3CC[C@@H](OC)CC3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1250.388-8.771/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_17/candidate_solution_1.sdf
2CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1250.276-8.127/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_14/candidate_solution_1.sdf
3CNc1cc(Nc2cccn(-c3ocnc3C)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1249.950-9.013/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_5/candidate_solution_1.sdf
4CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1249.832-8.063/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_3/candidate_solution_1.sdf
5CNc1cc(Nc2cccn([C@H]3C[C@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.547-9.450/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_6/candidate_solution_1.sdf
6CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1249.390-9.108/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_12/candidate_solution_1.sdf
7CNc1cc(Nc2cccn(C3CC[NH+](CCF)CC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.221-7.188/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_11/candidate_solution_1.sdf
8CNc1cc(Nc2cccn([C@H]3C[C@@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.191-7.732/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_7/candidate_solution_1.sdf
9CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N249.183-9.014/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_8/candidate_solution_1.sdf
10CNc1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.179-9.481/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_16/candidate_solution_1.sdf
11CNc1cc(Nc2cccn(C3CCOCC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.103-9.324/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_15/candidate_solution_1.sdf
12CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.087-7.206/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_13/candidate_solution_1.sdf
13CNC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC49.064-10.073/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_19/candidate_solution_1.sdf
14CNc1cc(Nc2cccn(-c3nc(C)co3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.051-8.115/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_4/candidate_solution_1.sdf
15CNc1cc(Nc2cccn(-c3cncc(F)c3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.019-8.047/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_20/candidate_solution_1.sdf
16CNc1cc2nn3c(cnc13)C(=O)N[C@@H]1CCC[C@H]1OCc1cc(c3nnn(C)c3c1)N248.941-9.282/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_9/candidate_solution_1.sdf
17CNc1cc(Nc2cccn(-c3cnc(C)o3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1248.931-8.309/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_2/candidate_solution_1.sdf
18CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1248.930-7.715/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_10/candidate_solution_1.sdf
19CNc1cc(Nc2cccn(-c3ncco3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1248.916-9.176/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_18/candidate_solution_1.sdf

We then visualize the poses of the 20 ligands together with or separstely from the crystal ligand.

# report.visualize()

report.visualize(crystal_ligand_path=crystal_ligand.file_path, crystal_ligand_format=crystal_ligand.block_type)   ## crystal ligand overlayed

ADMET predictions and Append to Docking Results​

Now advance the docked molecules to ADMET properties prediction using proprietary deeporigin models through admet_properties()

for result in report.results:
    result.top_ligand.admet_properties()
# Docking report with calculated admet properties
report.generate_custom_report(include_props=True)
 ImageSMILESRanking ScoreBinding Energycyp2c9hERGlogPcyp1a2cyp3a4cyp2d6logScyp2c19ameslogDPath To Docked PosePose ScoreSCOREBindingDB Reactant_set_idpAffinityligands_per_articleArticle DOIKd (nM)Ligand InChILigand InChI KeyBindingDB MonomerIDBindingDB Ligand NameTarget NameTarget Source Organism According to Curator or DataSourceCuration/DataSourceBindingDB Entry DOIPMIDLink to Ligand in BindingDBLink to Target in BindingDBLink to Ligand-Target Pair in BindingDBPubChem CIDPubChem SIDNumber of Protein Chains in Target (BindingDB Target Chain SequencePDB ID(s) of Target ChainUniProt_NameUniProt_IDUniProt (SwissProt) Secondary ID(s) of Target ChainSmiles (Canonical) (Murcko)SlogPSMRLabuteASATPSAAMWExactMWNumLipinskiHBANumLipinskiHBDNumRotatableBondsNumHBDNumHBANumAmideBondsNumHeteroAtomsNumHeavyAtomsNumAtomsNumStereocentersNumUnspecifiedStereocentersNumRingsNumAromaticRingsNumSaturatedRingsNumAliphaticRingsNumAromaticHeterocyclesNumSaturatedHeterocyclesNumAliphaticHeterocyclesNumAromaticCarbocyclesNumSaturatedCarbocyclesNumAliphaticCarbocyclesFractionCSP3UniProt (SwissProt) Recommended Name of Target ChainRacemate (Smiles (Canonical))ProtonatedSMILESLigand HET ID in PDBPDB ID(s) for Ligand-Target Complex
0CNc1cc(Nc2cccn(-c3cccnc3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1250.579-9.3570.6240.5861.8280.3930.7080.374-4.2720.4670.0001.660/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_1/candidate_solution_1.sdf0.813-11.7635153844012.0004410.1021/acs.jmedchem.3c006000.001InChI=1S/C23H24N8O3/c1-24-20-11-19(27-17-6-4-10-30(23(17)33)14-5-3-9-25-12-14)29-21-15(13-26-31(20)21)22(32)28-16-7-8-18(16)34-2/h3-6,9-13,16,18,24H,7-8H2,1-2H3,(H,27,29)(H,28,32)/t16-,18-/m0/s1BAJDVLSQXRMOPJ-WMZOPIPTSA-N424409US10508120, Compound I-864::US10508120, Compound I-922::US10577373, Compound I-922::US11046698, Compound I-922Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424409http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424409&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137449680.000434150110.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC211.968126.936194.356127.470460.498460.197113731011134582054114000110.261Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3cccnc3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3cccnc3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
1CNc1cc(Nc2cccn([C@H]3CC[C@@H](OC)CC3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1250.388-8.7710.7150.8792.5430.5800.6940.594-3.9810.5300.0002.103/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_17/candidate_solution_1.sdf0.767-13.1885153845111.3984410.1021/acs.jmedchem.3c006000.004InChI=1S/C25H33N7O4/c1-26-22-13-21(28-19-5-4-12-31(25(19)34)15-6-8-16(35-2)9-7-15)30-23-17(14-27-32(22)23)24(33)29-18-10-11-20(18)36-3/h4-5,12-16,18,20,26H,6-11H2,1-3H3,(H,28,30)(H,29,33)/t15-,16+,18-,20-/m1/s1RWTRNTPHYFRFAB-YNVMFWSZSA-N50618789CHEMBL5438635Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618789http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618789&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchnannan1MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC212.714136.106208.741123.810495.584495.259113831011136692053223000220.520Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn([CH]3CC[CH](OC)CC3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn([C@H]3CC[C@@H](OC)CC3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12nannan
2CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1250.276-8.1270.6100.8982.0410.5400.5800.397-4.2760.4600.0002.063/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_14/candidate_solution_1.sdf0.682-11.2195153843811.3984410.1021/acs.jmedchem.3c006000.004InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m0/s1BWINBHTTZLVXGT-RDJZCZTQSA-N424454US10508120, Compound I-1183::US10508120, Compound I-909::US10577373, Compound I-1183::US11046698, Compound I-1183::US11414431, Compound I-263Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424454http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424454&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137441496.000434150143.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC211.968126.936194.356127.470460.498460.197113731011134582054114000110.261Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
3CNc1cc(Nc2cccn(-c3ocnc3C)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1249.950-9.0130.5960.8871.5910.5130.5340.497-4.1610.3410.0002.065/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_5/candidate_solution_1.sdf0.732-12.6155153844711.6994410.1021/acs.jmedchem.3c006000.002InChI=1S/C22H24N8O4/c1-12-22(34-11-24-12)29-8-4-5-15(21(29)32)26-17-9-18(23-2)30-19(28-17)13(10-25-30)20(31)27-14-6-7-16(14)33-3/h4-5,8-11,14,16,23H,6-7H2,1-3H3,(H,26,28)(H,27,31)/t14-,16-/m1/s1FOMVODDBRHPISP-GDBMZVCRSA-N424815US10508120, Compound I-1319::US10577373, Compound I-1319::US11046698, Compound I-1319Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424815http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424815&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search146383391.000434150439.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCC4)C3C)CC211.869123.939193.515140.610464.486464.192123731111234582054114000110.318Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3ocnc3C)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3ocnc3C)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12nannan
4CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1249.832-8.0630.6700.9662.4770.5550.5970.624-4.3200.5460.0002.251/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_3/candidate_solution_1.sdf0.691-11.1615153843911.6994410.1021/acs.jmedchem.3c006000.002InChI=1S/C23H23FN8O3/c1-25-20-10-18(28-16-4-3-9-31(23(16)34)19-8-5-13(24)11-26-19)30-21-14(12-27-32(20)21)22(33)29-15-6-7-17(15)35-2/h3-5,8-12,15,17,25H,6-7H2,1-2H3,(H,28,30)(H,29,33)/t15-,17-/m1/s1SBIHNURLSLKECO-NVXWUHKLSA-N424362US10508120, Compound I-817::US10508120, Compound I-927::US10577373, Compound I-927::US11046698, Compound I-817Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424362http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424362&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search146383348.000434150072.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC212.107126.894198.521127.470478.488478.188113731011235582054114000110.261Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12nannan
5CNc1cc(Nc2cccn([C@H]3C[C@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.547-9.4500.7220.9431.6740.4830.6940.586-4.3330.6050.0001.656/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_6/candidate_solution_1.sdf0.836-13.4985153845311.6994410.1021/acs.jmedchem.3c006000.002InChI=1S/C23H29N7O4/c1-24-20-11-19(26-17-5-4-8-29(23(17)32)13-9-14(10-13)33-2)28-21-15(12-25-30(20)21)22(31)27-16-6-7-18(16)34-3/h4-5,8,11-14,16,18,24H,6-7,9-10H2,1-3H3,(H,26,28)(H,27,31)/t13-,14-,16-,18-/m0/s1JKRUNZGYOLBZSN-DNUAJFIVSA-N565687US11414431, Compound I-255Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=565687http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=565687&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search146560353.000472627433.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCC4)C3C)CC211.933126.872196.011123.810467.530467.228113831011134632053223000220.478Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn([CH]3C[CH](OC)C3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn([C@H]3C[C@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
6CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1249.390-9.1080.5730.8982.3440.5510.5630.413-4.2840.4220.0002.008/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_12/candidate_solution_1.sdf0.739-12.6545156181611.5231010.1021/acs.jmedchem.3c009260.003InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1BWINBHTTZLVXGT-NVXWUHKLSA-N424361US10508120, Compound I-816::US10508120, Compound I-908::US10577373, Compound I-908::US11046698, Compound I-816::US11414431, Compound I-264Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2D50SCH37578217http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424361http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424361&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137441492.000434150071.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC211.968126.936194.356127.470460.498460.197113731011134582054114000110.261Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12ZSB8S9A
7CNc1cc(Nc2cccn(C3CC[NH+](CCF)CC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.221-7.1880.5520.9731.7370.2710.8490.660-2.4360.5680.7500.704/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_11/candidate_solution_1.sdf0.729-11.3905153845211.5234410.1021/acs.jmedchem.3c006000.003InChI=1S/C25H33FN8O3/c1-27-22-14-21(31-23-17(15-28-34(22)23)24(35)30-18-5-6-20(18)37-2)29-19-4-3-10-33(25(19)36)16-7-11-32(12-8-16)13-9-26/h3-4,10,14-16,18,20,27H,5-9,11-13H2,1-2H3,(H,29,31)(H,30,35)/t18-,20-/m0/s1QQDCXJUNZPNBHD-ICSRJNTNSA-N424662US10508120, Compound I-1117::US10577373, Compound I-1117::US11046698, Compound I-1117Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424662http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424662&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137449801.000434150313.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC212.190138.490213.553117.820512.590512.266113931011237702053223110110.520Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(C3CCN(CCF)CC3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(C3CC[NH+](CCF)CC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
8CNc1cc(Nc2cccn([C@H]3C[C@@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.191-7.7320.7220.9431.6740.4830.6940.586-4.3330.6050.0001.656/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_7/candidate_solution_1.sdf0.749-11.8815153845411.6994410.1021/acs.jmedchem.3c006000.002InChI=1S/C23H29N7O4/c1-24-20-11-19(26-17-5-4-8-29(23(17)32)13-9-14(10-13)33-2)28-21-15(12-25-30(20)21)22(31)27-16-6-7-18(16)34-3/h4-5,8,11-14,16,18,24H,6-7,9-10H2,1-3H3,(H,26,28)(H,27,31)/t13-,14+,16-,18-/m0/s1JKRUNZGYOLBZSN-KPEUIFRASA-N565685US11414431, Compound I-253Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=565685http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=565685&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search146560353.000472627431.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCC4)C3C)CC211.933126.872196.011123.810467.530467.228113831011134632053223000220.478Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn([CH]3C[CH](OC)C3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn([C@H]3C[C@@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
9CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N249.183-9.0140.6960.1111.6080.6340.6710.549-3.6840.5610.1542.179/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_8/candidate_solution_1.sdf0.760-10.2175157276611.6992710.1021/acs.jmedchem.2c018000.002InChI=1S/C19H22N6O3/c1-11-9-28-10-12-4-5-16(27-3)13(6-12)23-17-7-14(20-2)18-21-8-15(19(26)22-11)25(18)24-17/h4-8,11,20H,9-10H2,1-3H3,(H,22,26)(H,23,24)/t11-/m1/s1ZOLAUNOTNQPHOB-LLVKDONJSA-N50632579CHEMBL5424894Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2BP078336951608http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50632579http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50632579&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchnannan1MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC1CCCCCC2CCCC(C2)CC2CCC3CCC1C3C22.172105.395161.601101.810382.424382.175932381928501043012011000.316Non-receptor tyrosine-protein kinase TYK2CNc1cc2nn3c(cnc13)C(=O)N[CH](C)COCc1ccc(OC)c(c1)N2CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2nannan
10CNc1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.179-9.4810.7200.7941.8110.5780.6910.594-4.6710.5070.0001.673/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_16/candidate_solution_1.sdf0.783-12.0835153845011.3984410.1021/acs.jmedchem.3c006000.004InChI=1S/C23H29N7O4/c1-24-20-11-19(26-17-6-3-9-29(23(17)32)14-5-4-10-34-13-14)28-21-15(12-25-30(20)21)22(31)27-16-7-8-18(16)33-2/h3,6,9,11-12,14,16,18,24H,4-5,7-8,10,13H2,1-2H3,(H,26,28)(H,27,31)/t14-,16+,18+/m1/s1XEMJIVRAXNWOMV-HFTRVMKXSA-N424448US10508120, Compound I-903::US10577373, Compound I-903::US11046698, Compound I-903Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424448http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424448&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137441491.000434150140.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC211.935126.894196.011123.810467.530467.228113731011134633053223110110.478Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn([CH]3CCCOC3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
11CNc1cc(Nc2cccn(C3CCOCC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.103-9.3240.7410.8132.0140.5230.7120.579-4.6440.6330.0001.574/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_15/candidate_solution_1.sdf0.797-12.8665153844811.3984410.1021/acs.jmedchem.3c006000.004InChI=1S/C23H29N7O4/c1-24-20-12-19(26-17-4-3-9-29(23(17)32)14-7-10-34-11-8-14)28-21-15(13-25-30(20)21)22(31)27-16-5-6-18(16)33-2/h3-4,9,12-14,16,18,24H,5-8,10-11H2,1-2H3,(H,26,28)(H,27,31)/t16-,18-/m0/s1FRAVSOXFUNLDOW-WMZOPIPTSA-N424559US10508120, Compound I-1014::US10508120, Compound I-1353::US10577373, Compound I-1014::US11046698, Compound I-1353Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424559http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424559&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137449271.000434150230.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC211.935126.894196.011123.810467.530467.228113731011134632053223110110.478Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(C3CCOCC3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(C3CCOCC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
12CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.087-7.2060.7050.5221.8440.5510.6520.537-2.7580.5520.0001.991/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_13/candidate_solution_1.sdf0.771-10.4265153843711.3984410.1021/acs.jmedchem.3c006000.004InChI=1S/C21H27N7O3/c1-12(2)27-9-5-6-15(21(27)30)24-17-10-18(22-3)28-19(26-17)13(11-23-28)20(29)25-14-7-8-16(14)31-4/h5-6,9-12,14,16,22H,7-8H2,1-4H3,(H,24,26)(H,25,29)/t14-,16-/m0/s1JVISIDUCQNAVTF-HOCLYGCPSA-N424525US10508120, Compound I-980::US10577373, Compound I-980::US11046698, Compound I-980Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424525http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424525&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137449741.000434150201.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC1CCCCC1CC1CCC2CCC(C(C)CC3CCC3)C2C12.164118.189179.174114.580425.493425.21810373911031582043113000110.429Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
13CNC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC49.064-10.0730.8150.3892.9150.6000.7290.657-2.3670.7670.0032.084/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_19/candidate_solution_1.sdf0.648-13.4285157273011.3012710.1021/acs.jmedchem.2c018000.005InChI=1S/C24H26N10O3/c1-25-24(36)21-18(28-17-6-4-5-16(22(17)37-3)23-27-13-33(2)32-23)9-20(30-31-21)29-19-8-7-14(10-26-19)34-11-15(35)12-34/h4-10,13,15,35H,11-12H2,1-3H3,(H,25,36)(H2,26,28,29,30)/i1D3MKCRMYBGJIPMII-FIBGUPNXSA-N50632576CHEMBL5439447Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2BP078336951608http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50632576http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50632576&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchnannan1MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0C1CC(CC2CCC(C3CCC3)CC2)CC(CC2CCCC(C3CCCC3)C2)C11.703137.435216.299155.240505.557505.238134941211337630054113111000.250Non-receptor tyrosine-protein kinase TYK2[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OCCNC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OCnannan
14CNc1cc(Nc2cccn(-c3nc(C)co3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.051-8.1150.5620.6701.0400.5230.5160.396-4.1210.3470.0001.934/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_4/candidate_solution_1.sdf0.698-11.0535153844511.6994410.1021/acs.jmedchem.3c006000.002InChI=1S/C22H24N8O4/c1-12-11-34-22(25-12)29-8-4-5-15(21(29)32)26-17-9-18(23-2)30-19(28-17)13(10-24-30)20(31)27-14-6-7-16(14)33-3/h4-5,8-11,14,16,23H,6-7H2,1-3H3,(H,26,28)(H,27,31)/t14-,16-/m0/s1XHBUSPMQECXZAQ-HOCLYGCPSA-N424435US10508120, Compound I-890::US10508120, Compound I-975::US10577373, Compound I-975::US11046698, Compound I-890Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424435http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424435&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137450011.000434150130.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCC4)C3C)CC211.869123.939193.515140.610464.486464.192123731111234582054114000110.318Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3nc(C)co3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3nc(C)co3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
15CNc1cc(Nc2cccn(-c3cncc(F)c3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1249.019-8.0470.7000.8571.8930.4210.6790.562-4.3090.5740.0002.020/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_20/candidate_solution_1.sdf0.701-11.3605153844311.2224410.1021/acs.jmedchem.3c006000.006InChI=1S/C23H23FN8O3/c1-25-20-9-19(28-17-4-3-7-31(23(17)34)14-8-13(24)10-26-11-14)30-21-15(12-27-32(20)21)22(33)29-16-5-6-18(16)35-2/h3-4,7-12,16,18,25H,5-6H2,1-2H3,(H,28,30)(H,29,33)/t16-,18-/m0/s1ZZNBYQLHUDAQNR-WMZOPIPTSA-N424529US10508120, Compound I-1084::US10508120, Compound I-984::US10577373, Compound I-1084::US11046698, Compound I-1084Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424529http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424529&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137449220.000434150204.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC212.107126.894198.521127.470478.488478.188113731011235582054114000110.261Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3cncc(F)c3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3cncc(F)c3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan
16CNc1cc2nn3c(cnc13)C(=O)N[C@@H]1CCC[C@H]1OCc1cc(c3nnn(C)c3c1)N248.941-9.2820.3310.0781.4020.6090.4850.287-4.4540.1760.3882.238/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_9/candidate_solution_1.sdf0.698-9.8855157276711.6992710.1021/acs.jmedchem.2c018000.002InChI=1S/C21H23N9O2/c1-22-14-8-18-24-13-6-11(7-15-19(13)26-28-29(15)2)10-32-17-5-3-4-12(17)25-21(31)16-9-23-20(14)30(16)27-18/h6-9,12,17,22H,3-5,10H2,1-2H3,(H,24,27)(H,25,31)/t12-,17-/m1/s1/i2D3SXYCXSLUFMWJMT-ZLPYKLTMSA-N50632583CHEMBL5403297Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2BP078336951608http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50632583http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50632583&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchnannan1MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC1C[C@@H]2CCC[C@H]2CCC2CC3CCCC3C(C2)CC2CCC3CCC1C3C21.977118.008186.904123.290436.494436.216113231011132552064123011110.381Non-receptor tyrosine-protein kinase TYK2[2H]C([2H])([2H])n1nnc2c3cc(cc21)CO[CH]1CCC[CH]1NC(=O)c1cnc2c(NC)cc(nn12)N3CNc1cc2nn3c(cnc13)C(=O)N[C@@H]1CCC[C@H]1OCc1cc(c3nnn(C)c3c1)N2nannan
17CNc1cc(Nc2cccn(-c3cnc(C)o3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1248.931-8.3090.6530.6981.7440.5720.5910.597-4.1690.4420.0002.129/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_2/candidate_solution_1.sdf0.720-12.4865153844612.0004410.1021/acs.jmedchem.3c006000.001InChI=1S/C22H24N8O4/c1-12-24-11-19(34-12)29-8-4-5-15(22(29)32)26-17-9-18(23-2)30-20(28-17)13(10-25-30)21(31)27-14-6-7-16(14)33-3/h4-5,8-11,14,16,23H,6-7H2,1-3H3,(H,26,28)(H,27,31)/t14-,16-/m1/s1UKWRWROHRKULGZ-GDBMZVCRSA-N424440US10508120, Compound I-1074::US10508120, Compound I-895::US10577373, Compound I-1074::US11046698, Compound I-1074Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424440http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424440&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search139425638.000434150135.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCC4)C3C)CC211.869123.939193.515140.610464.486464.192123731111234582054114000110.318Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3cnc(C)o3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3cnc(C)o3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12nannan
18CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn1248.930-7.7150.6480.8862.1270.4240.5880.546-4.3200.5400.0002.344/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_10/candidate_solution_1.sdf0.748-10.3285153842511.5234410.1021/acs.jmedchem.3c006000.003InChI=1S/C23H23FN8O3/c1-25-19-11-18(28-16-6-4-10-31(23(16)34)21-14(24)5-3-9-26-21)30-20-13(12-27-32(19)20)22(33)29-15-7-8-17(15)35-2/h3-6,9-12,15,17,25H,7-8H2,1-2H3,(H,28,30)(H,29,33)/t15-,17-/m1/s1ONNBUGHQPXRHTD-NVXWUHKLSA-N424408US10508120, Compound I-863::US10508120, Compound I-904::US10577373, Compound I-904::US11046698, Compound I-904::US11414431, Compound I-266Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424408http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424408&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137441576.000434150109.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCCC4)C3C)CC212.107126.894198.521127.470478.488478.188113731011235582054114000110.261Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12nannan
19CNc1cc(Nc2cccn(-c3ncco3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn1248.916-9.1760.7950.9050.7290.6890.6850.700-4.2790.6740.0001.792/home/bench-user/docking_results/6nzp_chains_A_no_hetatm_aligned_run_11_20250403180050/smiles_18/candidate_solution_1.sdf0.730-11.8195153844411.3014410.1021/acs.jmedchem.3c006000.005InChI=1S/C21H22N8O4/c1-22-17-10-16(25-14-4-3-8-28(20(14)31)21-23-7-9-33-21)27-18-12(11-24-29(17)18)19(30)26-13-5-6-15(13)32-2/h3-4,7-11,13,15,22H,5-6H2,1-2H3,(H,25,27)(H,26,30)/t13-,15-/m0/s1URVRBHORVICRSW-ZFWWWQNUSA-N424893US10508120, Compound I-1397::US10577373, Compound I-1397::US11046698, Compound I-1397Non-receptor tyrosine-protein kinase TYK2Homo sapiensChEMBL10.7270/Q2FB579X37427891http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=424893http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=4916&target=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Searchhttp://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=424893&enzyme=Non-receptor+tyrosine-protein+kinase+TYK2&column=ki&startPg=0&Increment=50&submit=Search137450193.000434150485.0001MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC4PO6,3ZON,5C03,5C01,8TB6,8TB5,3NZ0,7UYU,7UYT,7UYS,7UYR,8S9A,8S99,8S98,7AX4TYK2_HUMANP29597Q6QB10 Q96CH0CC(CC1CCC1)C1CCC2CCC(CC3CCCC(C4CCCC4)C3C)CC211.561119.202187.150140.610450.459450.176123731111233552054114000110.286Non-receptor tyrosine-protein kinase TYK2CNc1cc(Nc2cccn(-c3ncco3)c2=O)nc2c(C(=O)N[CH]3CC[CH]3OC)cnn12CNc1cc(Nc2cccn(-c3ncco3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12nannan

Save Docking and ADMET Results to SDF​

Save all docked ligand poses—including their scores and predicted ADMET properties—into a single SDF file. By consolidating everything into a single file, you ensure that all relevant data is easily accessible for future reference, reproducibility, or further analysis. The save function also saves the prepared protein used for docking and the coordinates of the docking grid box.

report.save("docking_report")
'docking_report/docking_report_04-03-2025|18:04:32'