FAIRMol

Z28654383

ID 1840

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1ccc(CN2C[C@H](C(=O)Nc3nnc(SCc4c(Cl)cccc4Cl)s3)CC2=O)cc1

Formula: C22H20Cl2N4O2S2 | MW: 507.4680000000002

LogP: 5.432820000000003 | TPSA: 75.19

HBA/HBD: 6/1 | RotB: 7

InChIKey: ZQEHNVOWJYUAQY-OAHLLOKOSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Tertiary amine Lactam Chlorine ×2 Sulfide

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.817983-
DOCK_BASE_INTER_RANK-0.679337-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK3.602401-
DOCK_FINAL_RANK4.948252-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:THR711-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.651342-
DOCK_MAX_CLASH_OVERLAP0.613366-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.248602-
DOCK_PRE_RANK4.080615-
DOCK_PRIMARY_POSE_ID16723-
DOCK_PRIMARY_POSE_ID21887-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU226;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(Nc1nnc(SCc2ccccc2)s1)C1CC(=O)N(Cc2ccccc2)C1-
DOCK_SCAFFOLDO=C1CC(C=Nc2nnc(SCc3ccccc3)s2)CN1Cc1ccccc1-
DOCK_SCORE-25.327600-
DOCK_SCORE-32.951400-
DOCK_SCORE_INTER-26.175500-
DOCK_SCORE_INTER-21.738800-
DOCK_SCORE_INTER_KCAL-6.251913-
DOCK_SCORE_INTER_KCAL-5.192225-
DOCK_SCORE_INTER_NORM-0.817983-
DOCK_SCORE_INTER_NORM-0.679337-
DOCK_SCORE_INTRA0.847859-
DOCK_SCORE_INTRA-11.212600-
DOCK_SCORE_INTRA_KCAL0.202508-
DOCK_SCORE_INTRA_KCAL-2.678085-
DOCK_SCORE_INTRA_NORM0.026496-
DOCK_SCORE_INTRA_NORM-0.350393-
DOCK_SCORE_KCAL-6.049396-
DOCK_SCORE_KCAL-7.870310-
DOCK_SCORE_NORM-0.791487-
DOCK_SCORE_NORM-1.029730-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC22H20Cl2N4O2S2-
DOCK_SOURCE_FORMULAC22H20Cl2N4O2S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP5.432820-
DOCK_SOURCE_LOGP6.082320-
DOCK_SOURCE_MW507.468000-
DOCK_SOURCE_MW507.468000-
DOCK_SOURCE_NAMEZ28654383-
DOCK_SOURCE_NAMEZ28654383-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA75.190000-
DOCK_SOURCE_TPSA78.680000-
DOCK_STRAIN_DELTA17.896658-
DOCK_STRAIN_DELTA26.460617-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT11-
EXACT_MASS506.04047324Da
FORMULAC22H20Cl2N4O2S2-
HBA6-
HBD1-
LOGP5.432820000000003-
MOL_WEIGHT507.4680000000002g/mol
QED_SCORE0.34095607719430365-
ROTATABLE_BONDS7-
TPSA75.19A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 3.6024014167823415 -25.3276 15 0.71 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 4.948251793480359 -32.9514 15 0.83 - Best pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1526 3.6024014167823415 -0.817983 -25.3276 2 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 17.9 Open pose
1525 5.720043080675628 -0.870847 -26.3462 2 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 13.1 Open pose
1527 7.104858498364513 -0.844226 -30.6162 3 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.1 Open pose
1528 9.072260256760076 -0.877524 -35.2038 3 17 16 0.76 0.29 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1371 4.948251793480359 -0.679337 -32.9514 4 16 15 0.83 0.00 0.00 0.00 - no geometry warning; 9 clashes; 9 protein contact clashes; very favorable intra outlier; high strain Δ 26.5 Open pose
1368 5.247296742616033 -0.768878 -25.955 1 19 14 0.78 0.20 0.20 0.25 - no geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 20.7 Open pose
1370 6.853436383596272 -0.724526 -27.4841 6 16 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.8 Open pose
1369 12.198361611765153 -0.811457 -24.4787 4 17 15 0.83 0.40 0.40 0.75 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 16.3 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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