FAIRMol

Z56891526

ID 410

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

SMILES: C/[NH+]=c1/scc(C)n1/N=C/c1ccc(O)c(O)c1O

Formula: C12H14N3O3S+ | MW: 280.32900000000006

LogP: -0.5318799999999999 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 2

InChIKey: HXZOSAQONOPWMH-AQIAURAPSA-O

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.408210-
DOCK_BASE_INTER_RANK-1.346610-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK2.401945-
DOCK_FINAL_RANK2.547941-
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:ARG291-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE1391-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:TRP251-
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_OVERLAP0.612508-
DOCK_MAX_CLASH_OVERLAP0.609304-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.345658-
DOCK_PRE_RANK2.494489-
DOCK_PRIMARY_POSE_ID569-
DOCK_PRIMARY_POSE_ID5953-
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:ARG29;A:GLU31;A:ILE139;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;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_SCAFFOLD[NH2+]=c1sccn1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1sccn1N=Cc1ccccc1-
DOCK_SCORE-24.358900-
DOCK_SCORE-20.980000-
DOCK_SCORE_INTER-26.756000-
DOCK_SCORE_INTER-25.585700-
DOCK_SCORE_INTER_KCAL-6.390564-
DOCK_SCORE_INTER_KCAL-6.111042-
DOCK_SCORE_INTER_NORM-1.408210-
DOCK_SCORE_INTER_NORM-1.346610-
DOCK_SCORE_INTRA2.397060-
DOCK_SCORE_INTRA4.605670-
DOCK_SCORE_INTRA_KCAL0.572528-
DOCK_SCORE_INTRA_KCAL1.100046-
DOCK_SCORE_INTRA_NORM0.126161-
DOCK_SCORE_INTRA_NORM0.242404-
DOCK_SCORE_KCAL-5.818026-
DOCK_SCORE_KCAL-5.010989-
DOCK_SCORE_NORM-1.282050-
DOCK_SCORE_NORM-1.104210-
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_FORMULAC12H14N3O3S+-
DOCK_SOURCE_FORMULAC12H14N3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP-0.531880-
DOCK_SOURCE_LOGP-0.531880-
DOCK_SOURCE_MW280.329000-
DOCK_SOURCE_MW280.329000-
DOCK_SOURCE_NAMEZ56891526-
DOCK_SOURCE_NAMEZ56891526-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA37.768961-
DOCK_STRAIN_DELTA36.439450-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT09-
EXACT_MASS280.07503872808996Da
FORMULAC12H14N3O3S+-
HBA5-
HBD4-
LOGP-0.5318799999999999-
MOL_WEIGHT280.32900000000006g/mol
QED_SCORE0.4399847469622188-
ROTATABLE_BONDS2-
TPSA91.95A^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
 2.401945281324604 -24.3589 10 0.48 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.5479413753539317 -20.98 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
569 2.401945281324604 -1.40821 -24.3589 5 15 10 0.48 0.00 0.20 0.20 - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 37.8 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
535 2.5479413753539317 -1.34661 -20.98 8 15 11 0.52 0.14 0.17 0.17 - no geometry warning; 5 clashes; 2 protein clashes; high strain Δ 36.4 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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