FAIRMol

Z25276890

ID 3620

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

SMILES: O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12

Formula: C24H18N2O4S | MW: 430.48500000000007

LogP: 4.430000000000003 | TPSA: 73.81

HBA/HBD: 6/- | RotB: 4

InChIKey: FYYJXLAIXCDPGS-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×2 H-bond acceptor O ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Ether

Ring system

Benzene ×2 Furan Pyrimidine Benzothiazole Benzofuran Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.797735-
DOCK_BASE_INTER_RANK-1.144670-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.057708-
DOCK_FINAL_RANK2.719348-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.694713-
DOCK_MAX_CLASH_OVERLAP0.714922-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.038506-
DOCK_PRE_RANK2.704873-
DOCK_PRIMARY_POSE_ID7188-
DOCK_PRIMARY_POSE_ID12590-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE367;C:PRO336;C:SER14;C:SER162;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12-
DOCK_SCAFFOLDO=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12-
DOCK_SCORE-22.704900-
DOCK_SCORE-30.858500-
DOCK_SCORE_INTER-24.729800-
DOCK_SCORE_INTER-35.484800-
DOCK_SCORE_INTER_KCAL-5.906614-
DOCK_SCORE_INTER_KCAL-8.475403-
DOCK_SCORE_INTER_NORM-0.797735-
DOCK_SCORE_INTER_NORM-1.144670-
DOCK_SCORE_INTRA2.024880-
DOCK_SCORE_INTRA4.626290-
DOCK_SCORE_INTRA_KCAL0.483634-
DOCK_SCORE_INTRA_KCAL1.104971-
DOCK_SCORE_INTRA_NORM0.065319-
DOCK_SCORE_INTRA_NORM0.149235-
DOCK_SCORE_KCAL-5.422975-
DOCK_SCORE_KCAL-7.370429-
DOCK_SCORE_NORM-0.732416-
DOCK_SCORE_NORM-0.995435-
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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H18N2O4S-
DOCK_SOURCE_FORMULAC24H18N2O4S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.430000-
DOCK_SOURCE_LOGP4.430000-
DOCK_SOURCE_MW430.485000-
DOCK_SOURCE_MW430.485000-
DOCK_SOURCE_NAMEZ25276890-
DOCK_SOURCE_NAMEZ25276890-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA73.810000-
DOCK_SOURCE_TPSA73.810000-
DOCK_STRAIN_DELTA15.219779-
DOCK_STRAIN_DELTA10.378213-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT19-
EXACT_MASS430.0987280560001Da
FORMULAC24H18N2O4S-
HBA6-
HBD0-
LOGP4.430000000000003-
MOL_WEIGHT430.48500000000007g/mol
QED_SCORE0.3945068194043117-
ROTATABLE_BONDS4-
TPSA73.81A^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
 1.0577075427204725 -22.7049 13 0.72 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.7193476055033234 -30.8585 8 0.30 - 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
414 1.0577075427204725 -0.797735 -22.7049 3 16 13 0.72 0.20 0.20 0.25 - no geometry warning; 11 clashes; 3 protein contact clashes Open pose
T19 — T19 1 poses · report selection_import_t19
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
389 2.7193476055033234 -1.14467 -30.8585 11 20 8 0.30 0.08 0.20 0.25 - no geometry warning; 11 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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