FAIRMol

GemmaOHDUnisi_38

ID 3024

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: O=C(/C=C/c1ccc2oc(-c3ccccc3)cc2c1)c1ccc(O)cc1O

Formula: C23H16O4 | MW: 356.37700000000007

LogP: 5.407100000000004 | TPSA: 70.67

HBA/HBD: 4/2 | RotB: 4

InChIKey: REUSXYPHTRQMII-UXBLZVDNSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×2 Enone Alkene

Ring system

Benzene ×3 Furan Benzofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.320710-
DOCK_BASE_INTER_RANK-0.956451-
DOCK_BASE_INTER_RANK-0.896093-
DOCK_BASE_INTER_RANK-0.910424-
DOCK_BASE_INTER_RANK-1.122720-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.827808-
DOCK_FINAL_RANK3.661281-
DOCK_FINAL_RANK0.969332-
DOCK_FINAL_RANK4.023416-
DOCK_FINAL_RANK4.349105-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER371-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.626765-
DOCK_MAX_CLASH_OVERLAP0.626678-
DOCK_MAX_CLASH_OVERLAP0.626783-
DOCK_MAX_CLASH_OVERLAP0.626749-
DOCK_MAX_CLASH_OVERLAP0.626765-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.810205-
DOCK_PRE_RANK3.646983-
DOCK_PRE_RANK0.952086-
DOCK_PRE_RANK3.998963-
DOCK_PRE_RANK4.330414-
DOCK_PRIMARY_POSE_ID5063-
DOCK_PRIMARY_POSE_ID7113-
DOCK_PRIMARY_POSE_ID11877-
DOCK_PRIMARY_POSE_ID13906-
DOCK_PRIMARY_POSE_ID14576-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER37;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;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_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCORE-32.905900-
DOCK_SCORE-23.627100-
DOCK_SCORE-18.510000-
DOCK_SCORE-13.476800-
DOCK_SCORE-24.812100-
DOCK_SCORE_INTER-35.659300-
DOCK_SCORE_INTER-25.824200-
DOCK_SCORE_INTER-24.194500-
DOCK_SCORE_INTER-24.581500-
DOCK_SCORE_INTER-30.313400-
DOCK_SCORE_INTER_KCAL-8.517081-
DOCK_SCORE_INTER_KCAL-6.168007-
DOCK_SCORE_INTER_KCAL-5.778760-
DOCK_SCORE_INTER_KCAL-5.871193-
DOCK_SCORE_INTER_KCAL-7.240234-
DOCK_SCORE_INTER_NORM-1.320710-
DOCK_SCORE_INTER_NORM-0.956451-
DOCK_SCORE_INTER_NORM-0.896093-
DOCK_SCORE_INTER_NORM-0.910424-
DOCK_SCORE_INTER_NORM-1.122720-
DOCK_SCORE_INTRA2.610820-
DOCK_SCORE_INTRA2.197100-
DOCK_SCORE_INTRA5.684510-
DOCK_SCORE_INTRA11.062100-
DOCK_SCORE_INTRA5.501350-
DOCK_SCORE_INTRA_KCAL0.623584-
DOCK_SCORE_INTRA_KCAL0.524769-
DOCK_SCORE_INTRA_KCAL1.357722-
DOCK_SCORE_INTRA_KCAL2.642138-
DOCK_SCORE_INTRA_KCAL1.313975-
DOCK_SCORE_INTRA_NORM0.096697-
DOCK_SCORE_INTRA_NORM0.081374-
DOCK_SCORE_INTRA_NORM0.210538-
DOCK_SCORE_INTRA_NORM0.409708-
DOCK_SCORE_INTRA_NORM0.203754-
DOCK_SCORE_KCAL-7.859443-
DOCK_SCORE_KCAL-5.643238-
DOCK_SCORE_KCAL-4.421039-
DOCK_SCORE_KCAL-3.218880-
DOCK_SCORE_KCAL-5.926271-
DOCK_SCORE_NORM-1.218740-
DOCK_SCORE_NORM-0.875077-
DOCK_SCORE_NORM-0.685555-
DOCK_SCORE_NORM-0.499140-
DOCK_SCORE_NORM-0.918966-
DOCK_SCORE_RESTR0.142549-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.042572-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.005280-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001577-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H16O4-
DOCK_SOURCE_FORMULAC23H16O4-
DOCK_SOURCE_FORMULAC23H16O4-
DOCK_SOURCE_FORMULAC23H16O4-
DOCK_SOURCE_FORMULAC23H16O4-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP5.407100-
DOCK_SOURCE_LOGP5.407100-
DOCK_SOURCE_LOGP5.407100-
DOCK_SOURCE_LOGP5.407100-
DOCK_SOURCE_LOGP5.407100-
DOCK_SOURCE_MW356.377000-
DOCK_SOURCE_MW356.377000-
DOCK_SOURCE_MW356.377000-
DOCK_SOURCE_MW356.377000-
DOCK_SOURCE_MW356.377000-
DOCK_SOURCE_NAMEGemmaOHDUnisi_38-
DOCK_SOURCE_NAMEGemmaOHDUnisi_38-
DOCK_SOURCE_NAMEGemmaOHDUnisi_38-
DOCK_SOURCE_NAMEGemmaOHDUnisi_38-
DOCK_SOURCE_NAMEGemmaOHDUnisi_38-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA70.670000-
DOCK_SOURCE_TPSA70.670000-
DOCK_SOURCE_TPSA70.670000-
DOCK_SOURCE_TPSA70.670000-
DOCK_SOURCE_TPSA70.670000-
DOCK_STRAIN_DELTA13.701256-
DOCK_STRAIN_DELTA10.173759-
DOCK_STRAIN_DELTA13.348223-
DOCK_STRAIN_DELTA19.607066-
DOCK_STRAIN_DELTA14.745887-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT18-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS356.10485899199995Da
FORMULAC23H16O4-
HBA4-
HBD2-
LOGP5.407100000000004-
MOL_WEIGHT356.37700000000007g/mol
QED_SCORE0.37892962790040596-
ROTATABLE_BONDS4-
TPSA70.67A^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
T08 T08 selection_import_t08 1
native pose available
 0.8278075936041438 -32.9059 10 0.53 - Best pose
T18 T18 selection_import_t18 1
native pose available
 0.9693317372851367 -18.51 11 0.85 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.6612808815022593 -23.6271 12 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.023415965506665 -13.4768 13 0.93 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.349104779598979 -24.8121 13 0.62 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
322 0.8278075936041438 -1.32071 -32.9059 6 14 10 0.53 0.17 0.40 0.40 - no geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash 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
356 0.9693317372851367 -0.896093 -18.51 4 17 11 0.85 - - - - no geometry warning; 12 clashes; 3 protein contact clashes Open 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
339 3.6612808815022593 -0.956451 -23.6271 4 17 12 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes Open 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
348 4.023415965506665 -0.910424 -13.4768 8 14 13 0.93 0.58 0.67 0.75 - no geometry warning; 11 clashes; 2 protein clashes 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
338 4.349104779598979 -1.12272 -24.8121 10 18 13 0.62 0.27 0.27 0.27 - no geometry warning; 12 clashes; 2 protein clashes 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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