FAIRMol

Z46032342

ID 4865

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

SMILES: O=C(/C=C\c1ccc2c(c1)OCCO2)c1ccc(O)cc1

Formula: C17H14O4 | MW: 282.29499999999996

LogP: 3.0595000000000017 | TPSA: 55.760000000000005

HBA/HBD: 4/1 | RotB: 3

InChIKey: FEEYXEFILMOOBD-XFSBKJJWSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ketone Phenol Aryl ether ×2 Enone Ether ×2 Alkene

Ring system

Benzene ×2 Benzodioxane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.981172-
DOCK_BASE_INTER_RANK-1.170360-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.645615-
DOCK_FINAL_RANK0.670504-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655034-
DOCK_MAX_CLASH_OVERLAP0.655057-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.634320-
DOCK_PRE_RANK0.655956-
DOCK_PRIMARY_POSE_ID12044-
DOCK_PRIMARY_POSE_ID14064-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(C=Cc1ccc2c(c1)OCCO2)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2c(c1)OCCO2)c1ccccc1-
DOCK_SCORE-18.304800-
DOCK_SCORE-22.795500-
DOCK_SCORE_INTER-20.604600-
DOCK_SCORE_INTER-24.577500-
DOCK_SCORE_INTER_KCAL-4.921326-
DOCK_SCORE_INTER_KCAL-5.870238-
DOCK_SCORE_INTER_NORM-0.981172-
DOCK_SCORE_INTER_NORM-1.170360-
DOCK_SCORE_INTRA2.299850-
DOCK_SCORE_INTRA1.781940-
DOCK_SCORE_INTRA_KCAL0.549310-
DOCK_SCORE_INTRA_KCAL0.425609-
DOCK_SCORE_INTRA_NORM0.109517-
DOCK_SCORE_INTRA_NORM0.084854-
DOCK_SCORE_KCAL-4.372028-
DOCK_SCORE_KCAL-5.444614-
DOCK_SCORE_NORM-0.871655-
DOCK_SCORE_NORM-1.085500-
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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H14O4-
DOCK_SOURCE_FORMULAC17H14O4-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.059500-
DOCK_SOURCE_LOGP3.059500-
DOCK_SOURCE_MW282.295000-
DOCK_SOURCE_MW282.295000-
DOCK_SOURCE_NAMEZ46032342-
DOCK_SOURCE_NAMEZ46032342-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA55.760000-
DOCK_SOURCE_TPSA55.760000-
DOCK_STRAIN_DELTA6.319363-
DOCK_STRAIN_DELTA10.463175-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS282.089208928Da
FORMULAC17H14O4-
HBA4-
HBD1-
LOGP3.0595000000000017-
MOL_WEIGHT282.29499999999996g/mol
QED_SCORE0.6940947787010026-
ROTATABLE_BONDS3-
TPSA55.760000000000005A^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
T21 T21 selection_import_t21 1
native pose available
 0.670504032085632 -22.7955 13 0.93 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.6456145987113313 -18.3048 7 0.54 - Best pose
T21 — T21 1 poses · report selection_import_t21
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
506 0.670504032085632 -1.17036 -22.7955 8 14 13 0.93 0.42 0.44 0.62 - no geometry warning; 10 clashes; 4 protein contact clashes Open pose
T18 — T18 1 poses · report selection_import_t18
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
523 1.6456145987113313 -0.981172 -18.3048 2 13 7 0.54 - - - - no geometry warning; 9 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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