FAIRMol

Z275022726

ID 2824

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

SMILES: N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2

Formula: C14H15N5OS2 | MW: 333.44200000000023

LogP: 2.7375800000000012 | TPSA: 94.46000000000001

HBA/HBD: 6/2 | RotB: 4

InChIKey: XGHUJWTXGMRXEL-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Nitrile Sulfide

Ring system

Thiophene 1,2,4-Triazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.993888-
DOCK_BASE_INTER_RANK-1.441230-
DOCK_BASE_INTER_RANK-1.076280-
DOCK_BASE_INTER_RANK-1.453420-
DOCK_BASE_INTER_RANK-1.113700-
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_COUNT3.000000-
DOCK_CLASH_COUNT2.000000-
DOCK_CLASH_COUNT0.000000-
DOCK_CLASH_COUNT1.000000-
DOCK_CLASH_COUNT1.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK1.480307-
DOCK_FINAL_RANK2.004169-
DOCK_FINAL_RANK2.597031-
DOCK_FINAL_RANK1.203407-
DOCK_FINAL_RANK1.546574-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTok-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_GEOM_OK1-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
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:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
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_OVERLAP0.000000-
DOCK_MAX_CLASH_OVERLAP0.410394-
DOCK_MAX_CLASH_OVERLAP0.464648-
DOCK_MAX_CLASH_OVERLAP0.452610-
DOCK_MAX_CLASH_OVERLAP0.405570-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.185074-
DOCK_PRE_RANK1.529313-
DOCK_PRE_RANK2.575798-
DOCK_PRE_RANK1.977518-
DOCK_PRE_RANK1.459888-
DOCK_PRIMARY_POSE_ID9217-
DOCK_PRIMARY_POSE_ID12565-
DOCK_PRIMARY_POSE_ID4440-
DOCK_PRIMARY_POSE_ID11950-
DOCK_PRIMARY_POSE_ID7163-
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_t07-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER162;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ASP385;A:CYS26;A:GLN341;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=C(CSc1ncn[nH]1)Nc1cc2c(s1)CCCCC2-
DOCK_SCAFFOLDO=C(CSc1nnc[nH]1)Nc1cc2c(s1)CCCCC2-
DOCK_SCAFFOLDO=C(CSc1nnc[nH]1)Nc1cc2c(s1)CCCCC2-
DOCK_SCAFFOLDO=C(CSc1nc[nH]n1)Nc1cc2c(s1)CCCCC2-
DOCK_SCAFFOLDO=C(CSc1nc[nH]n1)Nc1cc2c(s1)CCCCC2-
DOCK_SCORE-29.425700-
DOCK_SCORE-21.620100-
DOCK_SCORE-20.461100-
DOCK_SCORE-33.239400-
DOCK_SCORE-24.554600-
DOCK_SCORE_INTER-31.707000-
DOCK_SCORE_INTER-24.501300-
DOCK_SCORE_INTER-23.678100-
DOCK_SCORE_INTER-21.865500-
DOCK_SCORE_INTER-31.975200-
DOCK_SCORE_INTER_KCAL-5.852037-
DOCK_SCORE_INTER_KCAL-5.222487-
DOCK_SCORE_INTER_KCAL-7.573090-
DOCK_SCORE_INTER_KCAL-7.637149-
DOCK_SCORE_INTER_KCAL-5.655419-
DOCK_SCORE_INTER_NORM-0.993888-
DOCK_SCORE_INTER_NORM-1.076280-
DOCK_SCORE_INTER_NORM-1.441230-
DOCK_SCORE_INTER_NORM-1.453420-
DOCK_SCORE_INTER_NORM-1.113700-
DOCK_SCORE_INTRA3.217050-
DOCK_SCORE_INTRA-0.053314-
DOCK_SCORE_INTRA0.245407-
DOCK_SCORE_INTRA2.281330-
DOCK_SCORE_INTRA-1.264140-
DOCK_SCORE_INTRA_KCAL-0.301935-
DOCK_SCORE_INTRA_KCAL0.544887-
DOCK_SCORE_INTRA_KCAL-0.012734-
DOCK_SCORE_INTRA_KCAL0.768380-
DOCK_SCORE_INTRA_KCAL0.058614-
DOCK_SCORE_INTRA_NORM-0.057461-
DOCK_SCORE_INTRA_NORM-0.002423-
DOCK_SCORE_INTRA_NORM0.103697-
DOCK_SCORE_INTRA_NORM0.146230-
DOCK_SCORE_INTRA_NORM0.011155-
DOCK_SCORE_KCAL-5.864768-
DOCK_SCORE_KCAL-7.028211-
DOCK_SCORE_KCAL-7.939098-
DOCK_SCORE_KCAL-5.163874-
DOCK_SCORE_KCAL-4.887052-
DOCK_SCORE_NORM-1.116120-
DOCK_SCORE_NORM-0.982733-
DOCK_SCORE_NORM-0.930049-
DOCK_SCORE_NORM-1.510880-
DOCK_SCORE_NORM-1.337530-
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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H15N5OS2-
DOCK_SOURCE_FORMULAC14H15N5OS2-
DOCK_SOURCE_FORMULAC14H15N5OS2-
DOCK_SOURCE_FORMULAC14H15N5OS2-
DOCK_SOURCE_FORMULAC14H15N5OS2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP2.737580-
DOCK_SOURCE_LOGP2.737580-
DOCK_SOURCE_LOGP2.737580-
DOCK_SOURCE_LOGP2.737580-
DOCK_SOURCE_LOGP2.737580-
DOCK_SOURCE_MW333.442000-
DOCK_SOURCE_MW333.442000-
DOCK_SOURCE_MW333.442000-
DOCK_SOURCE_MW333.442000-
DOCK_SOURCE_MW333.442000-
DOCK_SOURCE_NAMEZ275022726-
DOCK_SOURCE_NAMEZ275022726-
DOCK_SOURCE_NAMEZ275022726-
DOCK_SOURCE_NAMEZ275022726-
DOCK_SOURCE_NAMEZ275022726-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA94.460000-
DOCK_SOURCE_TPSA94.460000-
DOCK_SOURCE_TPSA94.460000-
DOCK_SOURCE_TPSA94.460000-
DOCK_SOURCE_TPSA94.460000-
DOCK_STRAIN_DELTA14.408161-
DOCK_STRAIN_DELTA16.311549-
DOCK_STRAIN_DELTA21.237779-
DOCK_STRAIN_DELTA17.013248-
DOCK_STRAIN_DELTA13.363327-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT19-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT07-
DOCK_TARGETT11-
EXACT_MASS333.0718021Da
FORMULAC14H15N5OS2-
HBA6-
HBD2-
LOGP2.7375800000000012-
MOL_WEIGHT333.44200000000023g/mol
QED_SCORE0.6625060666066179-
ROTATABLE_BONDS4-
TPSA94.46000000000001A^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
T07 T07 selection_import_t07 1
native pose available
 1.203407316066101 -29.4257 12 0.63 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.4803074616739718 -33.2394 8 0.30 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.546574384664465 -21.6201 7 0.54 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.0041694598625175 -20.4611 7 0.47 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.5970311124973797 -24.5546 14 0.78 - Best pose
T07 — T07 1 poses · report selection_import_t07
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 1.203407316066101 -1.44123 -29.4257 7 16 12 0.63 0.17 0.20 0.40 - no 1 protein clash 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
364 1.4803074616739718 -1.45342 -33.2394 6 16 8 0.30 0.00 0.00 0.00 - no geometry warning; 3 clashes; 2 protein clashes 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
429 1.546574384664465 -0.993888 -21.6201 6 12 7 0.54 - - - - no geometry warning; 1 clash; 1 protein clash Open 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
409 2.0041694598625175 -1.07628 -20.4611 8 11 7 0.47 0.33 0.40 0.60 - no geometry warning; 1 clash; 2 protein clashes; moderate strain Δ 21.2 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
389 2.5970311124973797 -1.1137 -24.5546 5 15 14 0.78 0.60 0.60 0.75 - no geometry warning; 2 clashes; 3 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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