FAIRMol

Z19223273

ID 705

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1

Formula: C21H15N3OS2 | MW: 389.5050000000001

LogP: 5.242100000000003 | TPSA: 55.74

HBA/HBD: 6/- | RotB: 6

InChIKey: SBQJOSKLQDHQPJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O Gatekeeper aromatic ×2

Functional group

Carbonyl Ketone Sulfide

Ring system

Benzene ×2 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.950560-
DOCK_BASE_INTER_RANK-0.921897-
DOCK_BASE_INTER_RANK-0.923206-
DOCK_BASE_INTER_RANK-0.771777-
DOCK_BASE_INTER_RANK-1.160830-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK0.763390-
DOCK_FINAL_RANK0.369817-
DOCK_FINAL_RANK2.525823-
DOCK_FINAL_RANK0.885641-
DOCK_FINAL_RANK2.353859-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.722256-
DOCK_MAX_CLASH_OVERLAP0.722226-
DOCK_MAX_CLASH_OVERLAP0.722234-
DOCK_MAX_CLASH_OVERLAP0.722176-
DOCK_MAX_CLASH_OVERLAP0.722214-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.743907-
DOCK_PRE_RANK0.356172-
DOCK_PRE_RANK2.507616-
DOCK_PRE_RANK0.863422-
DOCK_PRE_RANK2.335254-
DOCK_PRIMARY_POSE_ID1147-
DOCK_PRIMARY_POSE_ID2437-
DOCK_PRIMARY_POSE_ID6473-
DOCK_PRIMARY_POSE_ID11954-
DOCK_PRIMARY_POSE_ID12568-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccs1-
DOCK_SCORE-25.899100-
DOCK_SCORE-25.478700-
DOCK_SCORE-24.412700-
DOCK_SCORE-17.944100-
DOCK_SCORE-30.038100-
DOCK_SCORE_INTER-25.665100-
DOCK_SCORE_INTER-24.891200-
DOCK_SCORE_INTER-24.926600-
DOCK_SCORE_INTER-20.838000-
DOCK_SCORE_INTER-31.342300-
DOCK_SCORE_INTER_KCAL-6.130006-
DOCK_SCORE_INTER_KCAL-5.945164-
DOCK_SCORE_INTER_KCAL-5.953619-
DOCK_SCORE_INTER_KCAL-4.977073-
DOCK_SCORE_INTER_KCAL-7.485983-
DOCK_SCORE_INTER_NORM-0.950560-
DOCK_SCORE_INTER_NORM-0.921897-
DOCK_SCORE_INTER_NORM-0.923206-
DOCK_SCORE_INTER_NORM-0.771777-
DOCK_SCORE_INTER_NORM-1.160830-
DOCK_SCORE_INTRA-0.233996-
DOCK_SCORE_INTRA-0.587446-
DOCK_SCORE_INTRA0.513906-
DOCK_SCORE_INTRA2.893830-
DOCK_SCORE_INTRA1.304260-
DOCK_SCORE_INTRA_KCAL-0.055889-
DOCK_SCORE_INTRA_KCAL-0.140309-
DOCK_SCORE_INTRA_KCAL0.122744-
DOCK_SCORE_INTRA_KCAL0.691180-
DOCK_SCORE_INTRA_KCAL0.311517-
DOCK_SCORE_INTRA_NORM-0.008667-
DOCK_SCORE_INTRA_NORM-0.021757-
DOCK_SCORE_INTRA_NORM0.019034-
DOCK_SCORE_INTRA_NORM0.107179-
DOCK_SCORE_INTRA_NORM0.048306-
DOCK_SCORE_KCAL-6.185896-
DOCK_SCORE_KCAL-6.085486-
DOCK_SCORE_KCAL-5.830876-
DOCK_SCORE_KCAL-4.285877-
DOCK_SCORE_KCAL-7.174480-
DOCK_SCORE_NORM-0.959227-
DOCK_SCORE_NORM-0.943654-
DOCK_SCORE_NORM-0.904172-
DOCK_SCORE_NORM-0.664598-
DOCK_SCORE_NORM-1.112520-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H15N3OS2-
DOCK_SOURCE_FORMULAC21H15N3OS2-
DOCK_SOURCE_FORMULAC21H15N3OS2-
DOCK_SOURCE_FORMULAC21H15N3OS2-
DOCK_SOURCE_FORMULAC21H15N3OS2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP5.242100-
DOCK_SOURCE_LOGP5.242100-
DOCK_SOURCE_LOGP5.242100-
DOCK_SOURCE_LOGP5.242100-
DOCK_SOURCE_LOGP5.242100-
DOCK_SOURCE_MW389.505000-
DOCK_SOURCE_MW389.505000-
DOCK_SOURCE_MW389.505000-
DOCK_SOURCE_MW389.505000-
DOCK_SOURCE_MW389.505000-
DOCK_SOURCE_NAMEZ19223273-
DOCK_SOURCE_NAMEZ19223273-
DOCK_SOURCE_NAMEZ19223273-
DOCK_SOURCE_NAMEZ19223273-
DOCK_SOURCE_NAMEZ19223273-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA55.740000-
DOCK_SOURCE_TPSA55.740000-
DOCK_SOURCE_TPSA55.740000-
DOCK_SOURCE_TPSA55.740000-
DOCK_SOURCE_TPSA55.740000-
DOCK_STRAIN_DELTA15.477288-
DOCK_STRAIN_DELTA9.397638-
DOCK_STRAIN_DELTA14.288552-
DOCK_STRAIN_DELTA17.836672-
DOCK_STRAIN_DELTA14.665726-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS389.0656541Da
FORMULAC21H15N3OS2-
HBA6-
HBD0-
LOGP5.242100000000003-
MOL_WEIGHT389.5050000000001g/mol
QED_SCORE0.3332608307290826-
ROTATABLE_BONDS6-
TPSA55.74A^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
T04 T04 selection_import_t04 1
native pose available
 0.36981656016428793 -25.4787 12 0.63 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.7633901023181492 -25.8991 16 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 0.885640899780341 -17.9441 8 0.62 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.353859191578825 -30.0381 8 0.30 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.525823341113361 -24.4127 14 0.82 - Best pose
T04 — T04 1 poses · report selection_import_t04
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 0.36981656016428793 -0.921897 -25.4787 1 12 12 0.63 0.17 0.20 0.20 - no geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash Open pose
T02 — T02 1 poses · report selection_import_t02
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
469 0.7633901023181492 -0.95056 -25.8991 1 16 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein contact clash Open pose
T18 — T18 1 poses · report selection_import_t18
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
433 0.885640899780341 -0.771777 -17.9441 3 13 8 0.62 - - - - no geometry warning; 11 clashes; 2 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
367 2.353859191578825 -1.16083 -30.0381 4 18 8 0.30 0.08 0.20 0.25 - no geometry warning; 12 clashes; 1 protein clash Open pose
T10 — T10 1 poses · report selection_import_t10
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
377 2.525823341113361 -0.923206 -24.4127 10 15 14 0.82 0.54 0.45 0.45 - no geometry warning; 9 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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