FAIRMol

GemmaOHDUnisi_38

ID 1586

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(-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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.261180-
DOCK_BASE_INTER_RANK-0.956451-
DOCK_BASE_INTER_RANK-0.686630-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.399558-
DOCK_FINAL_RANK4.636618-
DOCK_FINAL_RANK4.014219-
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:ALA401-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER371-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
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:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.627620-
DOCK_MAX_CLASH_OVERLAP0.626678-
DOCK_MAX_CLASH_OVERLAP0.627615-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK3.300691-
DOCK_PRE_RANK4.636618-
DOCK_PRE_RANK4.014219-
DOCK_PRIMARY_POSE_ID13855-
DOCK_PRIMARY_POSE_ID21730-
DOCK_PRIMARY_POSE_ID51334-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
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: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:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;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-32.374400-
DOCK_SCORE-23.627100-
DOCK_SCORE-20.512300-
DOCK_SCORE_INTER-34.051800-
DOCK_SCORE_INTER-25.824200-
DOCK_SCORE_INTER-18.539000-
DOCK_SCORE_INTER_KCAL-8.133136-
DOCK_SCORE_INTER_KCAL-6.168007-
DOCK_SCORE_INTER_KCAL-4.427966-
DOCK_SCORE_INTER_NORM-1.261180-
DOCK_SCORE_INTER_NORM-0.956451-
DOCK_SCORE_INTER_NORM-0.686630-
DOCK_SCORE_INTRA1.529230-
DOCK_SCORE_INTRA2.197100-
DOCK_SCORE_INTRA-1.973260-
DOCK_SCORE_INTRA_KCAL0.365250-
DOCK_SCORE_INTRA_KCAL0.524769-
DOCK_SCORE_INTRA_KCAL-0.471305-
DOCK_SCORE_INTRA_NORM0.056638-
DOCK_SCORE_INTRA_NORM0.081374-
DOCK_SCORE_INTRA_NORM-0.073084-
DOCK_SCORE_KCAL-7.732496-
DOCK_SCORE_KCAL-5.643238-
DOCK_SCORE_KCAL-4.899281-
DOCK_SCORE_NORM-1.199050-
DOCK_SCORE_NORM-0.875077-
DOCK_SCORE_NORM-0.759714-
DOCK_SCORE_RESTR0.148202-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.005489-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC23H16O4-
DOCK_SOURCE_FORMULAC23H16O4-
DOCK_SOURCE_FORMULAC23H16O4-
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_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_MW356.377000-
DOCK_SOURCE_MW356.377000-
DOCK_SOURCE_MW356.377000-
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_TPSA70.670000-
DOCK_SOURCE_TPSA70.670000-
DOCK_SOURCE_TPSA70.670000-
DOCK_STRAIN_DELTA13.647785-
DOCK_STRAIN_DELTA10.173759-
DOCK_STRAIN_DELTA7.527312-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT21-
EXACT_MASS356.10485899199995Da
FORMULAC23H16O4-
HBA4-
HBD2-
LOGP5.407100000000004-
MOL_WEIGHT356.37700000000007g/mol
QED_SCORE0.37892962790040596-
ROTATABLE_BONDS4-
TPSA70.67A^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
T08 T08 dockmulti_91311c650f2e_T08 3
native pose available
 3.399557892196137 -32.3744 9 0.47 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 3
native pose available
 4.014219343582825 -20.5123 12 0.86 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 3
native pose available
 4.63661824605709 -23.6271 12 0.67 - Best pose
T08 — T08 3 poses · report dockmulti_91311c650f2e_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
1002 3.399557892196137 -1.26118 -32.3744 6 13 9 0.47 0.17 0.40 0.40 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 13.6 Open pose
1001 4.368626651448511 -1.18488 -29.228 6 13 10 0.53 0.17 0.40 0.40 - no geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 17.3 Open pose
1000 5.851401134289665 -1.32071 -32.9059 6 14 10 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 13.7 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
1478 4.014219343582825 -0.68663 -20.5123 5 15 12 0.86 0.25 0.33 0.50 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
1476 5.056035528523743 -0.910424 -13.4768 8 14 13 0.93 0.58 0.67 0.75 - no geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 19.6 Open pose
1477 5.4363233801796245 -0.619113 -16.6402 6 15 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open 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
1214 4.63661824605709 -0.956451 -23.6271 4 17 12 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 10 protein contact clashes Open pose
1215 7.7853297720256815 -0.841018 -21.2596 6 16 11 0.61 0.60 0.60 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 20.6 Open pose
1216 8.012703355022335 -0.905398 -20.8416 4 17 12 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 15.6 Open pose

Heterocycles & Functional Groups

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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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