FAIRMol

Z20271426

ID 1856

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

SMILES: Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1

Formula: C17H15N5OS3 | MW: 401.54200000000014

LogP: 4.260240000000003 | TPSA: 72.18

HBA/HBD: 8/1 | RotB: 5

InChIKey: FELLCHJNIJXOJI-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O H-bond donor Gatekeeper aromatic Ionizable base

Functional group

Secondary amine Sulfide

Ring system

Benzene Pyrimidine Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.931100-
DOCK_BASE_INTER_RANK-0.935305-
DOCK_BASE_INTER_RANK-1.164910-
DOCK_BASE_INTER_RANK-0.992491-
DOCK_BASE_INTER_RANK-0.993845-
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_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK2.391767-
DOCK_FINAL_RANK2.512313-
DOCK_FINAL_RANK1.814509-
DOCK_FINAL_RANK1.642646-
DOCK_FINAL_RANK0.589934-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_OVERLAP0.691439-
DOCK_MAX_CLASH_OVERLAP0.691448-
DOCK_MAX_CLASH_OVERLAP0.691440-
DOCK_MAX_CLASH_OVERLAP0.691501-
DOCK_MAX_CLASH_OVERLAP0.691513-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.796842-
DOCK_PRE_RANK0.564019-
DOCK_PRE_RANK1.617748-
DOCK_PRE_RANK2.370154-
DOCK_PRE_RANK2.492136-
DOCK_PRIMARY_POSE_ID7900-
DOCK_PRIMARY_POSE_ID12008-
DOCK_PRIMARY_POSE_ID2497-
DOCK_PRIMARY_POSE_ID3827-
DOCK_PRIMARY_POSE_ID7225-
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_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:ILE339;A:LEU17;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12-
DOCK_SCORE-21.536700-
DOCK_SCORE-23.674100-
DOCK_SCORE-29.451500-
DOCK_SCORE-19.795700-
DOCK_SCORE-24.360900-
DOCK_SCORE_INTER-25.840000-
DOCK_SCORE_INTER-24.317900-
DOCK_SCORE_INTER-24.208600-
DOCK_SCORE_INTER-30.287600-
DOCK_SCORE_INTER-25.804800-
DOCK_SCORE_INTER_KCAL-5.808233-
DOCK_SCORE_INTER_KCAL-6.163373-
DOCK_SCORE_INTER_KCAL-7.234072-
DOCK_SCORE_INTER_KCAL-5.782127-
DOCK_SCORE_INTER_KCAL-6.171781-
DOCK_SCORE_INTER_NORM-0.935305-
DOCK_SCORE_INTER_NORM-1.164910-
DOCK_SCORE_INTER_NORM-0.931100-
DOCK_SCORE_INTER_NORM-0.992491-
DOCK_SCORE_INTER_NORM-0.993845-
DOCK_SCORE_INTRA0.803765-
DOCK_SCORE_INTRA-0.152305-
DOCK_SCORE_INTRA2.130630-
DOCK_SCORE_INTRA4.522270-
DOCK_SCORE_INTRA4.300300-
DOCK_SCORE_INTRA_KCAL0.508892-
DOCK_SCORE_INTRA_KCAL1.080126-
DOCK_SCORE_INTRA_KCAL0.191976-
DOCK_SCORE_INTRA_KCAL1.027109-
DOCK_SCORE_INTRA_KCAL-0.036377-
DOCK_SCORE_INTRA_NORM0.165396-
DOCK_SCORE_INTRA_NORM0.030914-
DOCK_SCORE_INTRA_NORM-0.005858-
DOCK_SCORE_INTRA_NORM0.173933-
DOCK_SCORE_INTRA_NORM0.081948-
DOCK_SCORE_KCAL-4.728124-
DOCK_SCORE_KCAL-5.143955-
DOCK_SCORE_KCAL-5.818504-
DOCK_SCORE_KCAL-5.654464-
DOCK_SCORE_KCAL-7.034373-
DOCK_SCORE_NORM-1.132750-
DOCK_SCORE_NORM-0.936957-
DOCK_SCORE_NORM-0.761372-
DOCK_SCORE_NORM-0.910544-
DOCK_SCORE_NORM-0.828334-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.003002-
DOCK_SCORE_RESTR0.032345-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000115-
DOCK_SCORE_RESTR_NORM0.001244-
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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H15N5OS3-
DOCK_SOURCE_FORMULAC17H15N5OS3-
DOCK_SOURCE_FORMULAC17H15N5OS3-
DOCK_SOURCE_FORMULAC17H15N5OS3-
DOCK_SOURCE_FORMULAC17H15N5OS3-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP4.260240-
DOCK_SOURCE_LOGP4.260240-
DOCK_SOURCE_LOGP4.260240-
DOCK_SOURCE_LOGP4.260240-
DOCK_SOURCE_LOGP4.260240-
DOCK_SOURCE_MW401.542000-
DOCK_SOURCE_MW401.542000-
DOCK_SOURCE_MW401.542000-
DOCK_SOURCE_MW401.542000-
DOCK_SOURCE_MW401.542000-
DOCK_SOURCE_NAMEZ20271426-
DOCK_SOURCE_NAMEZ20271426-
DOCK_SOURCE_NAMEZ20271426-
DOCK_SOURCE_NAMEZ20271426-
DOCK_SOURCE_NAMEZ20271426-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_STRAIN_DELTA17.333764-
DOCK_STRAIN_DELTA16.097868-
DOCK_STRAIN_DELTA20.702398-
DOCK_STRAIN_DELTA13.764796-
DOCK_STRAIN_DELTA19.945186-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT06-
DOCK_TARGETT12-
DOCK_TARGETT04-
EXACT_MASS401.0438731Da
FORMULAC17H15N5OS3-
HBA8-
HBD1-
LOGP4.260240000000003-
MOL_WEIGHT401.54200000000014g/mol
QED_SCORE0.5038948999057566-
ROTATABLE_BONDS5-
TPSA72.18A^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
T06 T06 selection_import_t06 1
native pose available
 0.5899340868847586 -21.5367 14 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 1.6426460868017652 -29.4515 12 0.75 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.8145094087744755 -23.6741 11 0.58 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.3917671125321918 -24.3609 15 0.83 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.5123127086348505 -19.7957 7 0.54 - Best pose
T06 — T06 1 poses · report selection_import_t06
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
441 0.5899340868847586 -0.993845 -21.5367 3 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 20.7 Open pose
T12 — T12 1 poses · report selection_import_t12
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
448 1.6426460868017652 -1.16491 -29.4515 11 15 12 0.75 0.58 0.50 0.60 - no geometry warning; 10 clashes; 10 protein contact clashes Open 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
464 1.8145094087744755 -0.992491 -23.6741 3 12 11 0.58 0.33 0.40 0.40 - no geometry warning; 8 clashes; 1 protein clash 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
451 2.3917671125321918 -0.9311 -24.3609 7 15 15 0.83 0.40 0.40 0.50 - no geometry warning; 9 clashes; 1 protein 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
487 2.5123127086348505 -0.935305 -19.7957 5 13 7 0.54 - - - - no geometry warning; 8 clashes; 2 protein clashes 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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