FAIRMol

Z56802793

ID 98

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

SMILES: C[n+]1c(S)n[nH]c1CSc1[nH+]c2ccccc2s1

Formula: C11H12N4S3+2 | MW: 296.446

LogP: 1.8440000000000007 | TPSA: 46.7

HBA/HBD: 4/2 | RotB: 3

InChIKey: KVNBVHCJAUXKPJ-UHFFFAOYSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N ×4 H-bond donor ×2 Gatekeeper aromatic

Functional group

Thiol Sulfide

Ring system

Benzene Benzothiazole 1,2,4-Triazole Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.428240-
DOCK_BASE_INTER_RANK-1.403580-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK0.933755-
DOCK_FINAL_RANK1.477756-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR1801-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.634351-
DOCK_MAX_CLASH_OVERLAP0.634397-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.911064-
DOCK_PRE_RANK1.434903-
DOCK_PRIMARY_POSE_ID475-
DOCK_PRIMARY_POSE_ID5827-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_SCAFFOLDc1ccc2sc(SCc3[nH]nc[nH+]3)[nH+]c2c1-
DOCK_SCAFFOLDc1ccc2sc(SCc3[nH]nc[nH+]3)[nH+]c2c1-
DOCK_SCORE-26.759400-
DOCK_SCORE-25.423700-
DOCK_SCORE_INTER-25.708400-
DOCK_SCORE_INTER-25.264500-
DOCK_SCORE_INTER_KCAL-6.140349-
DOCK_SCORE_INTER_KCAL-6.034325-
DOCK_SCORE_INTER_NORM-1.428240-
DOCK_SCORE_INTER_NORM-1.403580-
DOCK_SCORE_INTRA-1.051040-
DOCK_SCORE_INTRA-0.159149-
DOCK_SCORE_INTRA_KCAL-0.251037-
DOCK_SCORE_INTRA_KCAL-0.038012-
DOCK_SCORE_INTRA_NORM-0.058391-
DOCK_SCORE_INTRA_NORM-0.008842-
DOCK_SCORE_KCAL-6.391376-
DOCK_SCORE_KCAL-6.072349-
DOCK_SCORE_NORM-1.486640-
DOCK_SCORE_NORM-1.412430-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC11H12N4S3+2-
DOCK_SOURCE_FORMULAC11H12N4S3+2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_LOGP1.844000-
DOCK_SOURCE_LOGP1.844000-
DOCK_SOURCE_MW296.446000-
DOCK_SOURCE_MW296.446000-
DOCK_SOURCE_NAMEZ56802793-
DOCK_SOURCE_NAMEZ56802793-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA46.700000-
DOCK_SOURCE_TPSA46.700000-
DOCK_STRAIN_DELTA18.221720-
DOCK_STRAIN_DELTA31.126936-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT09-
EXACT_MASS296.02131222418Da
FORMULAC11H12N4S3+2-
HBA4-
HBD2-
LOGP1.8440000000000007-
MOL_WEIGHT296.446g/mol
QED_SCORE0.4400550394683292-
ROTATABLE_BONDS3-
TPSA46.7A^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
T01 T01 selection_import_t01 1
native pose available
 0.933755017077219 -26.7594 14 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.4777557562836685 -25.4237 11 0.52 - Best 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
475 0.933755017077219 -1.42824 -26.7594 6 14 14 0.67 0.20 0.20 0.20 - no geometry warning; 3 clashes; 1 protein clash 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
409 1.4777557562836685 -1.40358 -25.4237 5 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 3 clashes; 1 protein clash; high strain Δ 31.1 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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