FAIRMol

Z56891526

ID 3374

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

SMILES: C/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O

Formula: C12H13N3O3S | MW: 279.32099999999997

LogP: 1.3875199999999999 | TPSA: 90.34

HBA/HBD: 6/3 | RotB: 2

InChIKey: HXZOSAQONOPWMH-FEQCYUNNSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.296450-
DOCK_BASE_INTER_RANK-1.530380-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK3.165423-
DOCK_FINAL_RANK1.586259-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER461-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.607108-
DOCK_MAX_CLASH_OVERLAP0.613129-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.108442-
DOCK_PRE_RANK1.552188-
DOCK_PRIMARY_POSE_ID8663-
DOCK_PRIMARY_POSE_ID6630-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389-
DOCK_SCAFFOLDN=c1sccn1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1sccn1N=Cc1ccccc1-
DOCK_SCORE-17.078600-
DOCK_SCORE-22.599300-
DOCK_SCORE_INTER-24.632500-
DOCK_SCORE_INTER-29.077200-
DOCK_SCORE_INTER_KCAL-6.944973-
DOCK_SCORE_INTER_KCAL-5.883374-
DOCK_SCORE_INTER_NORM-1.296450-
DOCK_SCORE_INTER_NORM-1.530380-
DOCK_SCORE_INTRA7.553930-
DOCK_SCORE_INTRA6.477960-
DOCK_SCORE_INTRA_KCAL1.804226-
DOCK_SCORE_INTRA_KCAL1.547235-
DOCK_SCORE_INTRA_NORM0.397575-
DOCK_SCORE_INTRA_NORM0.340945-
DOCK_SCORE_KCAL-4.079155-
DOCK_SCORE_KCAL-5.397752-
DOCK_SCORE_NORM-0.898872-
DOCK_SCORE_NORM-1.189440-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H13N3O3S-
DOCK_SOURCE_FORMULAC12H13N3O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP1.387520-
DOCK_SOURCE_LOGP1.387520-
DOCK_SOURCE_MW279.321000-
DOCK_SOURCE_MW279.321000-
DOCK_SOURCE_NAMEZ56891526-
DOCK_SOURCE_NAMEZ56891526-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA38.090086-
DOCK_STRAIN_DELTA26.136978-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT13-
DOCK_TARGETT10-
EXACT_MASS279.067762276Da
FORMULAC12H13N3O3S-
HBA6-
HBD3-
LOGP1.3875199999999999-
MOL_WEIGHT279.32099999999997g/mol
QED_SCORE0.5728414166281497-
ROTATABLE_BONDS2-
TPSA90.34A^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
T10 T10 selection_import_t10 1
native pose available
 1.586258691401532 -17.0786 13 0.76 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.165423383602174 -22.5993 14 0.74 - Best pose
T10 — T10 1 poses · report selection_import_t10
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
534 1.586258691401532 -1.29645 -17.0786 11 14 13 0.76 0.46 0.45 0.55 - no geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 26.1 Open pose
T13 — T13 1 poses · report selection_import_t13
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
533 3.165423383602174 -1.53038 -22.5993 10 16 14 0.74 0.56 0.57 0.57 - no geometry warning; 5 clashes; 3 protein clashes; high strain Δ 38.1 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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