FAIRMol

Z56772918

ID 3661

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: N#C/C(=C/c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1

Formula: C21H12BrN3O2S | MW: 450.31700000000006

LogP: 5.670280000000003 | TPSA: 78.77

HBA/HBD: 5/1 | RotB: 4

InChIKey: NBBLYDLYKQYOPP-KAMYIIQDSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Nitrile Clear highlight

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Nitrile Bromine Aryl ether Ether Alkene

Ring system

Benzene ×2 Benzimidazole Imidazole Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.884001-
DOCK_BASE_INTER_RANK-0.836326-
DOCK_BASE_INTER_RANK-1.144730-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.827766-
DOCK_FINAL_RANK0.820719-
DOCK_FINAL_RANK1.789900-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLN4391-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE4381-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.639138-
DOCK_MAX_CLASH_OVERLAP0.639178-
DOCK_MAX_CLASH_OVERLAP0.640317-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.813869-
DOCK_PRE_RANK0.800330-
DOCK_PRE_RANK1.760844-
DOCK_PRIMARY_POSE_ID7158-
DOCK_PRIMARY_POSE_ID9212-
DOCK_PRIMARY_POSE_ID12559-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ARG50;A:ASN20;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLN439;C:GLY56;C:ILE438;C:LEU334;C:LYS60;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDO=C(Oc1ccc(C=Cc2nc3ccccc3[nH]2)cc1)c1cccs1-
DOCK_SCAFFOLDO=C(Oc1ccc(C=Cc2nc3ccccc3[nH]2)cc1)c1cccs1-
DOCK_SCAFFOLDO=C(Oc1ccc(C=Cc2nc3ccccc3[nH]2)cc1)c1cccs1-
DOCK_SCORE-22.337900-
DOCK_SCORE-19.773000-
DOCK_SCORE-29.439300-
DOCK_SCORE_INTER-24.752000-
DOCK_SCORE_INTER-23.417100-
DOCK_SCORE_INTER-32.052500-
DOCK_SCORE_INTER_KCAL-5.911916-
DOCK_SCORE_INTER_KCAL-5.593081-
DOCK_SCORE_INTER_KCAL-7.655611-
DOCK_SCORE_INTER_NORM-0.884001-
DOCK_SCORE_INTER_NORM-0.836326-
DOCK_SCORE_INTER_NORM-1.144730-
DOCK_SCORE_INTRA2.414180-
DOCK_SCORE_INTRA3.644140-
DOCK_SCORE_INTRA1.098630-
DOCK_SCORE_INTRA_KCAL0.576617-
DOCK_SCORE_INTRA_KCAL0.870388-
DOCK_SCORE_INTRA_KCAL0.262403-
DOCK_SCORE_INTRA_NORM0.086221-
DOCK_SCORE_INTRA_NORM0.130148-
DOCK_SCORE_INTRA_NORM0.039237-
DOCK_SCORE_KCAL-5.335318-
DOCK_SCORE_KCAL-4.722702-
DOCK_SCORE_KCAL-7.031459-
DOCK_SCORE_NORM-0.797781-
DOCK_SCORE_NORM-0.706178-
DOCK_SCORE_NORM-1.051400-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.514560-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.054092-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H12BrN3O2S-
DOCK_SOURCE_FORMULAC21H12BrN3O2S-
DOCK_SOURCE_FORMULAC21H12BrN3O2S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP5.670280-
DOCK_SOURCE_LOGP5.670280-
DOCK_SOURCE_LOGP5.670280-
DOCK_SOURCE_MW450.317000-
DOCK_SOURCE_MW450.317000-
DOCK_SOURCE_MW450.317000-
DOCK_SOURCE_NAMEZ56772918-
DOCK_SOURCE_NAMEZ56772918-
DOCK_SOURCE_NAMEZ56772918-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA78.770000-
DOCK_SOURCE_TPSA78.770000-
DOCK_SOURCE_TPSA78.770000-
DOCK_STRAIN_DELTA9.700446-
DOCK_STRAIN_DELTA16.284239-
DOCK_STRAIN_DELTA22.916477-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT19-
EXACT_MASS448.9833597240001Da
FORMULAC21H12BrN3O2S-
HBA5-
HBD1-
LOGP5.670280000000003-
MOL_WEIGHT450.31700000000006g/mol
QED_SCORE0.246916219922284-
ROTATABLE_BONDS4-
TPSA78.77A^2

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
T14 T14 selection_import_t14 1
native pose available
 0.8207185216231806 -19.773 9 0.60 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.789900415573445 -29.4393 5 0.19 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.8277656698694202 -22.3379 13 0.72 - Best pose
T14 — T14 1 poses · report selection_import_t14
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
404 0.8207185216231806 -0.836326 -19.773 5 16 9 0.60 0.33 0.40 0.40 - no geometry warning; 10 clashes; 3 protein contact clashes Open pose
T19 — T19 1 poses · report selection_import_t19
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
358 1.789900415573445 -1.14473 -29.4393 4 17 5 0.19 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 22.9 Open pose
T11 — T11 1 poses · report selection_import_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
384 1.8277656698694202 -0.884001 -22.3379 3 16 13 0.72 0.40 0.40 0.50 - no geometry warning; 10 clashes; 1 protein clash Open pose
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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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