FAIRMol

Z19657014

ID 2195

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

SMILES: C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1

Formula: C15H13ClN6OS | MW: 360.8300000000001

LogP: 2.830000000000001 | TPSA: 85.59000000000002

HBA/HBD: 6/1 | RotB: 5

InChIKey: JTTFMZCSMQVOKG-JTQLQIEISA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×5 H-bond acceptor O H-bond donor Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine Chlorine Sulfide

Ring system

Benzene Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.169620-
DOCK_BASE_INTER_RANK-1.480280-
DOCK_BASE_INTER_RANK-1.056490-
DOCK_BASE_INTER_RANK-1.326110-
DOCK_BASE_INTER_RANK-0.827733-
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_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.700500-
DOCK_FINAL_RANK0.313269-
DOCK_FINAL_RANK3.919918-
DOCK_FINAL_RANK2.605299-
DOCK_FINAL_RANK3.396405-
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:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG391-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.650896-
DOCK_MAX_CLASH_OVERLAP0.650811-
DOCK_MAX_CLASH_OVERLAP0.650900-
DOCK_MAX_CLASH_OVERLAP0.652376-
DOCK_MAX_CLASH_OVERLAP0.650903-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.675238-
DOCK_PRE_RANK0.295050-
DOCK_PRE_RANK3.895236-
DOCK_PRE_RANK2.586969-
DOCK_PRE_RANK3.380463-
DOCK_PRIMARY_POSE_ID3339-
DOCK_PRIMARY_POSE_ID5363-
DOCK_PRIMARY_POSE_ID6037-
DOCK_PRIMARY_POSE_ID12843-
DOCK_PRIMARY_POSE_ID13517-
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_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ARG39;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
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:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSC:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(CSc1nnnn1-c1ccccc1)Nc1ccccn1-
DOCK_SCAFFOLDO=C(CSc1nnnn1-c1ccccc1)Nc1ccccn1-
DOCK_SCAFFOLDO=C(CSc1nnnn1-c1ccccc1)Nc1ccccn1-
DOCK_SCAFFOLDO=C(CSc1nnnn1-c1ccccc1)Nc1ccccn1-
DOCK_SCAFFOLDO=C(CSc1nnnn1-c1ccccc1)Nc1ccccn1-
DOCK_SCORE-26.978600-
DOCK_SCORE-36.350600-
DOCK_SCORE-25.712100-
DOCK_SCORE-33.899900-
DOCK_SCORE-20.731800-
DOCK_SCORE_INTER-28.070800-
DOCK_SCORE_INTER-35.526800-
DOCK_SCORE_INTER-25.355800-
DOCK_SCORE_INTER-31.826700-
DOCK_SCORE_INTER-19.865600-
DOCK_SCORE_INTER_KCAL-6.704598-
DOCK_SCORE_INTER_KCAL-8.485434-
DOCK_SCORE_INTER_KCAL-6.056131-
DOCK_SCORE_INTER_KCAL-7.601680-
DOCK_SCORE_INTER_KCAL-4.744819-
DOCK_SCORE_INTER_NORM-1.169620-
DOCK_SCORE_INTER_NORM-1.480280-
DOCK_SCORE_INTER_NORM-1.056490-
DOCK_SCORE_INTER_NORM-1.326110-
DOCK_SCORE_INTER_NORM-0.827733-
DOCK_SCORE_INTRA1.092240-
DOCK_SCORE_INTRA-0.823795-
DOCK_SCORE_INTRA-0.356311-
DOCK_SCORE_INTRA-2.073250-
DOCK_SCORE_INTRA-0.866176-
DOCK_SCORE_INTRA_KCAL0.260877-
DOCK_SCORE_INTRA_KCAL-0.196760-
DOCK_SCORE_INTRA_KCAL-0.085103-
DOCK_SCORE_INTRA_KCAL-0.495187-
DOCK_SCORE_INTRA_KCAL-0.206883-
DOCK_SCORE_INTRA_NORM0.045510-
DOCK_SCORE_INTRA_NORM-0.034325-
DOCK_SCORE_INTRA_NORM-0.014846-
DOCK_SCORE_INTRA_NORM-0.086385-
DOCK_SCORE_INTRA_NORM-0.036091-
DOCK_SCORE_KCAL-6.443731-
DOCK_SCORE_KCAL-8.682195-
DOCK_SCORE_KCAL-6.141232-
DOCK_SCORE_KCAL-8.096856-
DOCK_SCORE_KCAL-4.951708-
DOCK_SCORE_NORM-1.124110-
DOCK_SCORE_NORM-1.514610-
DOCK_SCORE_NORM-1.071340-
DOCK_SCORE_NORM-1.412500-
DOCK_SCORE_NORM-0.863823-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H13ClN6OS-
DOCK_SOURCE_FORMULAC15H13ClN6OS-
DOCK_SOURCE_FORMULAC15H13ClN6OS-
DOCK_SOURCE_FORMULAC15H13ClN6OS-
DOCK_SOURCE_FORMULAC15H13ClN6OS-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP2.830000-
DOCK_SOURCE_LOGP2.830000-
DOCK_SOURCE_LOGP2.830000-
DOCK_SOURCE_LOGP2.830000-
DOCK_SOURCE_LOGP2.830000-
DOCK_SOURCE_MW360.830000-
DOCK_SOURCE_MW360.830000-
DOCK_SOURCE_MW360.830000-
DOCK_SOURCE_MW360.830000-
DOCK_SOURCE_MW360.830000-
DOCK_SOURCE_NAMEZ19657014-
DOCK_SOURCE_NAMEZ19657014-
DOCK_SOURCE_NAMEZ19657014-
DOCK_SOURCE_NAMEZ19657014-
DOCK_SOURCE_NAMEZ19657014-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA85.590000-
DOCK_SOURCE_TPSA85.590000-
DOCK_SOURCE_TPSA85.590000-
DOCK_SOURCE_TPSA85.590000-
DOCK_SOURCE_TPSA85.590000-
DOCK_STRAIN_DELTA20.218795-
DOCK_STRAIN_DELTA14.299215-
DOCK_STRAIN_DELTA19.781787-
DOCK_STRAIN_DELTA14.405325-
DOCK_STRAIN_DELTA12.003151-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS360.05600771600007Da
FORMULAC15H13ClN6OS-
HBA6-
HBD1-
LOGP2.830000000000001-
MOL_WEIGHT360.8300000000001g/mol
QED_SCORE0.7040079017049002-
ROTATABLE_BONDS5-
TPSA85.59000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 0.3132685832394529 -36.3506 12 0.63 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.6052991022081993 -33.8999 6 0.22 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.7004998403512004 -26.9786 11 0.65 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.3964050229794718 -20.7318 6 0.75 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.919918269363094 -25.7121 10 0.48 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
622 0.3132685832394529 -1.48028 -36.3506 6 16 12 0.63 0.17 0.20 0.60 - no geometry warning; 8 clashes; 5 protein contact clashes; 1 severe cofactor-context 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
642 2.6052991022081993 -1.32611 -33.8999 10 17 6 0.22 0.00 0.00 0.00 - no geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash Open pose
T05 — T05 1 poses · report selection_import_t05
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
629 2.7004998403512004 -1.16962 -26.9786 9 13 11 0.65 0.43 0.50 0.60 - no geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 20.2 Open pose
T20 — T20 1 poses · report selection_import_t20
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
638 3.3964050229794718 -0.827733 -20.7318 8 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 2 protein clashes Open pose
T09 — T09 1 poses · report selection_import_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
619 3.919918269363094 -1.05649 -25.7121 4 15 10 0.48 0.00 0.00 0.00 - no geometry warning; 10 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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