FAIRMol

GemmaOHDUnisi_26

ID 1916

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: O=C(/C=C/c1ccc2oc(-c3ccc(O)cc3)cc2c1)c1ccc(O)cc1O

Formula: C23H16O5 | MW: 372.3760000000001

LogP: 5.112700000000005 | TPSA: 90.9

HBA/HBD: 5/3 | RotB: 4

InChIKey: ASHHFRLYDYFCHN-XLUWADSXSA-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 ×3 Gatekeeper aromatic ×3 Michael acceptor (extended)

Functional group

Carbonyl Ketone Phenol ×3 Enone Alkene

Ring system

Benzene ×3 Furan Benzofuran
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.881176-
DOCK_BASE_INTER_RANK-0.772228-
DOCK_BASE_INTER_RANK-0.848723-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.917048-
DOCK_FINAL_RANK3.576253-
DOCK_FINAL_RANK3.923641-
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:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.627010-
DOCK_MAX_CLASH_OVERLAP0.627037-
DOCK_MAX_CLASH_OVERLAP0.627023-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK4.752551-
DOCK_PRE_RANK3.277375-
DOCK_PRE_RANK3.923641-
DOCK_PRIMARY_POSE_ID16454-
DOCK_PRIMARY_POSE_ID21728-
DOCK_PRIMARY_POSE_ID51327-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
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-20.825900-
DOCK_SCORE-11.866500-
DOCK_SCORE-23.837300-
DOCK_SCORE_INTER-24.672900-
DOCK_SCORE_INTER-21.622400-
DOCK_SCORE_INTER-23.764200-
DOCK_SCORE_INTER_KCAL-5.893023-
DOCK_SCORE_INTER_KCAL-5.164424-
DOCK_SCORE_INTER_KCAL-5.675984-
DOCK_SCORE_INTER_NORM-0.881176-
DOCK_SCORE_INTER_NORM-0.772228-
DOCK_SCORE_INTER_NORM-0.848723-
DOCK_SCORE_INTRA3.847020-
DOCK_SCORE_INTRA9.755840-
DOCK_SCORE_INTRA-0.073088-
DOCK_SCORE_INTRA_KCAL0.918845-
DOCK_SCORE_INTRA_KCAL2.330143-
DOCK_SCORE_INTRA_KCAL-0.017457-
DOCK_SCORE_INTRA_NORM0.137394-
DOCK_SCORE_INTRA_NORM0.348423-
DOCK_SCORE_INTRA_NORM-0.002610-
DOCK_SCORE_KCAL-4.974183-
DOCK_SCORE_KCAL-2.834266-
DOCK_SCORE_KCAL-5.693444-
DOCK_SCORE_NORM-0.743782-
DOCK_SCORE_NORM-0.423805-
DOCK_SCORE_NORM-0.851333-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_STRAIN_DELTA14.741617-
DOCK_STRAIN_DELTA16.981312-
DOCK_STRAIN_DELTA9.440889-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT21-
EXACT_MASS372.0997736119999Da
FORMULAC23H16O5-
HBA5-
HBD3-
LOGP5.112700000000005-
MOL_WEIGHT372.3760000000001g/mol
QED_SCORE0.3418887629712926-
ROTATABLE_BONDS4-
TPSA90.9A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T11 3
native pose available
 3.576253281451804 -11.8665 14 0.78 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 3
native pose available
 3.9236405033142883 -23.8373 13 0.93 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 3
native pose available
 4.917048459548105 -20.8259 10 0.48 - Best pose
T11 — T11 3 poses · report dockmulti_91311c650f2e_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
1212 3.576253281451804 -0.772228 -11.8665 5 15 14 0.78 0.20 0.20 0.25 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 17.0 Open pose
1211 6.968763065691209 -0.888516 -20.4556 3 18 12 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1213 8.412042173537616 -0.921637 -21.1922 4 16 11 0.61 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 17.5 Open pose
T21 — T21 3 poses · report dockmulti_91311c650f2e_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
1471 3.9236405033142883 -0.848723 -23.8373 5 16 13 0.93 0.25 0.33 0.38 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
1472 6.502868461760457 -0.761704 -19.3646 5 17 13 0.93 0.25 0.33 0.38 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 15.3 Open pose
1470 8.158940244135636 -1.04016 -25.1848 7 17 12 0.86 0.25 0.33 0.38 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
T09 — T09 3 poses · report dockmulti_91311c650f2e_T09
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
1257 4.917048459548105 -0.881176 -20.8259 5 14 10 0.48 0.14 0.17 0.17 - no geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 14.7 Open pose
1258 5.320807374942384 -0.845432 -20.7127 6 14 10 0.48 0.29 0.33 0.33 - no geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 16.1 Open pose
1256 9.065520867587678 -1.14625 -27.2467 9 16 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 12.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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