FAIRMol

Z15584023

ID 207

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

SMILES: O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1

Formula: C21H14F3N3O2S2 | MW: 461.4900000000001

LogP: 5.401200000000002 | TPSA: 74.85

HBA/HBD: 5/2 | RotB: 5

InChIKey: DPMMBTHTYCBMDP-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Trifluoromethyl Fluorine ×3 Sulfide

Ring system

Benzene ×2 Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.848319-
DOCK_BASE_INTER_RANK-0.733557-
DOCK_BASE_INTER_RANK-0.773417-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK1.533378-
DOCK_FINAL_RANK2.304743-
DOCK_FINAL_RANK1.345579-
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:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.688165-
DOCK_MAX_CLASH_OVERLAP0.670709-
DOCK_MAX_CLASH_OVERLAP0.688191-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.507451-
DOCK_PRE_RANK2.246096-
DOCK_PRE_RANK1.294988-
DOCK_PRIMARY_POSE_ID509-
DOCK_PRIMARY_POSE_ID3820-
DOCK_PRIMARY_POSE_ID7222-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncc2c(-c3ccccc3)csc2n1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccccc1-
DOCK_SCORE-28.431100-
DOCK_SCORE-23.302000-
DOCK_SCORE-25.663000-
DOCK_SCORE_INTER-26.297900-
DOCK_SCORE_INTER-22.740300-
DOCK_SCORE_INTER-23.975900-
DOCK_SCORE_INTER_KCAL-6.281148-
DOCK_SCORE_INTER_KCAL-5.431430-
DOCK_SCORE_INTER_KCAL-5.726548-
DOCK_SCORE_INTER_NORM-0.848319-
DOCK_SCORE_INTER_NORM-0.733557-
DOCK_SCORE_INTER_NORM-0.773417-
DOCK_SCORE_INTRA-2.133190-
DOCK_SCORE_INTRA-1.582760-
DOCK_SCORE_INTRA-1.687050-
DOCK_SCORE_INTRA_KCAL-0.509504-
DOCK_SCORE_INTRA_KCAL-0.378036-
DOCK_SCORE_INTRA_KCAL-0.402945-
DOCK_SCORE_INTRA_NORM-0.068813-
DOCK_SCORE_INTRA_NORM-0.051057-
DOCK_SCORE_INTRA_NORM-0.054421-
DOCK_SCORE_KCAL-6.790655-
DOCK_SCORE_KCAL-5.565589-
DOCK_SCORE_KCAL-6.129505-
DOCK_SCORE_NORM-0.917132-
DOCK_SCORE_NORM-0.751677-
DOCK_SCORE_NORM-0.827838-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.021040-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.032937-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_FILET01_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_FORMULAC21H14F3N3O2S2-
DOCK_SOURCE_FORMULAC21H14F3N3O2S2-
DOCK_SOURCE_FORMULAC21H14F3N3O2S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP5.401200-
DOCK_SOURCE_LOGP5.813500-
DOCK_SOURCE_LOGP5.401200-
DOCK_SOURCE_MW461.490000-
DOCK_SOURCE_MW461.490000-
DOCK_SOURCE_MW461.490000-
DOCK_SOURCE_NAMEZ15584023-
DOCK_SOURCE_NAMEZ15584023-
DOCK_SOURCE_NAMEZ15584023-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA74.850000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA74.850000-
DOCK_STRAIN_DELTA20.711253-
DOCK_STRAIN_DELTA38.852557-
DOCK_STRAIN_DELTA35.063071-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT11-
EXACT_MASS461.047953348Da
FORMULAC21H14F3N3O2S2-
HBA5-
HBD2-
LOGP5.401200000000002-
MOL_WEIGHT461.4900000000001g/mol
QED_SCORE0.3082561702100299-
ROTATABLE_BONDS5-
TPSA74.85A^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
T11 T11 selection_import_t11 1
native pose available
 1.345578847827852 -25.663 14 0.78 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.5333778905102164 -28.4311 16 0.76 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.3047432164803032 -23.302 16 0.76 - Best 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
448 1.345578847827852 -0.773417 -25.663 6 15 14 0.78 0.60 0.60 0.50 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 35.1 Open pose
T01 — T01 1 poses · report selection_import_t01
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
509 1.5333778905102164 -0.848319 -28.4311 5 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.7 Open 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
434 2.3047432164803032 -0.733557 -23.302 0 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 38.9 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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