FAIRMol

Z104500108

ID 2537

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: COc1cc(/C=C\C(O)=C\C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O

Formula: C21H20O6 | MW: 368.38500000000016

LogP: 3.8526000000000025 | TPSA: 96.22000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: ZIUSSTSXXLLKKK-ZAVMOALWSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Michael acceptor ×2 Chalcone H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Michael acceptor (extended) ×2

Functional group

Carbonyl Ketone Phenol ×2 Aryl ether ×2 Enone ×2 Ether ×2 Alkene ×3 Enol ether Dienophile

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.155710-
DOCK_BASE_INTER_RANK-0.974820-
DOCK_BASE_INTER_RANK-1.026240-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK1.467806-
DOCK_FINAL_RANK3.708295-
DOCK_FINAL_RANK2.788716-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER981-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.618001-
DOCK_MAX_CLASH_OVERLAP0.619151-
DOCK_MAX_CLASH_OVERLAP0.618023-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.408468-
DOCK_PRE_RANK2.756357-
DOCK_PRE_RANK3.671313-
DOCK_PRIMARY_POSE_ID3791-
DOCK_PRIMARY_POSE_ID7853-
DOCK_PRIMARY_POSE_ID14659-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t06-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER98;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(C=CC=Cc1ccccc1)C=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=CC=Cc1ccccc1)C=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=CC=Cc1ccccc1)C=Cc1ccccc1-
DOCK_SCORE-24.004000-
DOCK_SCORE-18.767100-
DOCK_SCORE-18.213900-
DOCK_SCORE_INTER-27.708500-
DOCK_SCORE_INTER-26.320200-
DOCK_SCORE_INTER-31.204200-
DOCK_SCORE_INTER_KCAL-6.286474-
DOCK_SCORE_INTER_KCAL-7.452998-
DOCK_SCORE_INTER_KCAL-6.618064-
DOCK_SCORE_INTER_NORM-1.026240-
DOCK_SCORE_INTER_NORM-1.155710-
DOCK_SCORE_INTER_NORM-0.974820-
DOCK_SCORE_INTRA8.941360-
DOCK_SCORE_INTRA7.200120-
DOCK_SCORE_INTRA6.462480-
DOCK_SCORE_INTRA_KCAL1.719720-
DOCK_SCORE_INTRA_KCAL2.135608-
DOCK_SCORE_INTRA_KCAL1.543537-
DOCK_SCORE_INTRA_NORM0.239351-
DOCK_SCORE_INTRA_NORM0.331161-
DOCK_SCORE_INTRA_NORM0.266671-
DOCK_SCORE_KCAL-5.733259-
DOCK_SCORE_KCAL-4.350317-
DOCK_SCORE_KCAL-4.482447-
DOCK_SCORE_NORM-0.674587-
DOCK_SCORE_NORM-0.695078-
DOCK_SCORE_NORM-0.889039-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.643820-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.060882-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.852600-
DOCK_SOURCE_LOGP3.852600-
DOCK_SOURCE_LOGP3.852600-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA96.220000-
DOCK_SOURCE_TPSA96.220000-
DOCK_SOURCE_TPSA96.220000-
DOCK_STRAIN_DELTA27.868902-
DOCK_STRAIN_DELTA39.166720-
DOCK_STRAIN_DELTA25.074369-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT12-
DOCK_TARGETT22-
EXACT_MASS368.12598835999995Da
FORMULAC21H20O6-
HBA6-
HBD3-
LOGP3.8526000000000025-
MOL_WEIGHT368.38500000000016g/mol
QED_SCORE0.3902000628145299-
ROTATABLE_BONDS7-
TPSA96.22000000000001A^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
 1.4678064866384442 -18.2139 15 0.71 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.788715548554291 -24.004 20 0.95 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.7082954244704207 -18.7671 15 0.94 - 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
405 1.4678064866384442 -0.97482 -18.2139 3 18 15 0.71 0.40 0.50 0.50 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 39.2 Open pose
T22 — T22 1 poses · report selection_import_t22
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
421 2.788715548554291 -1.15571 -24.004 12 23 20 0.95 0.47 0.55 0.64 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 25.1 Open pose
T12 — T12 1 poses · report selection_import_t12
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
401 3.7082954244704207 -1.02624 -18.7671 10 19 15 0.94 0.58 0.50 0.50 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.9 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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