FAIRMol

KB_HAT_40

ID 2341

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

SMILES: O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cccs1

Formula: C16H13FN2OS2 | MW: 332.425

LogP: 3.983200000000002 | TPSA: 41.99

HBA/HBD: 4/1 | RotB: 5

InChIKey: WXANRASUPLZXNG-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Fluorine

Ring system

Benzene Thiophene Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.024670-
DOCK_BASE_INTER_RANK-1.159860-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK0.023242-
DOCK_FINAL_RANK1.583298-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613534-
DOCK_MAX_CLASH_OVERLAP0.628049-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.009182-
DOCK_PRE_RANK1.562447-
DOCK_PRIMARY_POSE_ID3475-
DOCK_PRIMARY_POSE_ID5499-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;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:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_SCAFFOLDO=C(NCCc1csc(-c2ccccc2)n1)c1cccs1-
DOCK_SCAFFOLDO=C(NCCc1csc(-c2ccccc2)n1)c1cccs1-
DOCK_SCORE-18.601200-
DOCK_SCORE-20.676000-
DOCK_SCORE_INTER-22.542700-
DOCK_SCORE_INTER-25.516900-
DOCK_SCORE_INTER_KCAL-5.384234-
DOCK_SCORE_INTER_KCAL-6.094609-
DOCK_SCORE_INTER_NORM-1.024670-
DOCK_SCORE_INTER_NORM-1.159860-
DOCK_SCORE_INTRA3.941490-
DOCK_SCORE_INTRA4.840960-
DOCK_SCORE_INTRA_KCAL0.941409-
DOCK_SCORE_INTRA_KCAL1.156244-
DOCK_SCORE_INTRA_NORM0.179159-
DOCK_SCORE_INTRA_NORM0.220044-
DOCK_SCORE_KCAL-4.442822-
DOCK_SCORE_KCAL-4.938380-
DOCK_SCORE_NORM-0.845509-
DOCK_SCORE_NORM-0.939817-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H13FN2OS2-
DOCK_SOURCE_FORMULAC16H13FN2OS2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP3.983200-
DOCK_SOURCE_LOGP3.983200-
DOCK_SOURCE_MW332.425000-
DOCK_SOURCE_MW332.425000-
DOCK_SOURCE_NAMEKB_HAT_40-
DOCK_SOURCE_NAMEKB_HAT_40-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA41.990000-
DOCK_SOURCE_TPSA41.990000-
DOCK_STRAIN_DELTA9.895278-
DOCK_STRAIN_DELTA16.686707-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT09-
EXACT_MASS332.04533325600005Da
FORMULAC16H13FN2OS2-
HBA4-
HBD1-
LOGP3.983200000000002-
MOL_WEIGHT332.425g/mol
QED_SCORE0.7676357527420085-
ROTATABLE_BONDS5-
TPSA41.99A^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
 0.02324206153891712 -18.6012 16 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.5832979515823762 -20.676 14 0.67 - 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
89 0.02324206153891712 -1.02467 -18.6012 1 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 5 clashes; 3 protein contact 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
81 1.5832979515823762 -1.15986 -20.676 1 17 14 0.67 0.14 0.17 0.17 - no geometry warning; 5 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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