FAIRMol

Z104500108

ID 1327

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (23)
2D structure

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

Formula: C21H20O6 | MW: 368.3850000000001

LogP: 3.3699000000000012 | TPSA: 93.06

HBA/HBD: 6/2 | RotB: 8

InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Michael acceptor ×2 Chalcone ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Michael acceptor (extended) ×2

Functional group

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

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.878877-
DOCK_BASE_INTER_RANK-0.908357-
DOCK_BASE_INTER_RANK-0.640004-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.352615-
DOCK_FINAL_RANK2.447477-
DOCK_FINAL_RANK4.715525-
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:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL971-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617966-
DOCK_MAX_CLASH_OVERLAP0.617881-
DOCK_MAX_CLASH_OVERLAP0.621293-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT15-
DOCK_PRE_RANK1.885701-
DOCK_PRE_RANK1.949039-
DOCK_PRE_RANK3.948471-
DOCK_PRIMARY_POSE_ID10680-
DOCK_PRIMARY_POSE_ID19436-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:THR117;A:THR74;A:TYR49;A:VAL97-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1-
DOCK_SCORE-21.193300-
DOCK_SCORE-21.880600-
DOCK_SCORE-10.894800-
DOCK_SCORE_INTER-23.729700-
DOCK_SCORE_INTER-24.525600-
DOCK_SCORE_INTER-17.280100-
DOCK_SCORE_INTER_KCAL-5.667744-
DOCK_SCORE_INTER_KCAL-5.857841-
DOCK_SCORE_INTER_KCAL-4.127283-
DOCK_SCORE_INTER_NORM-0.878877-
DOCK_SCORE_INTER_NORM-0.908357-
DOCK_SCORE_INTER_NORM-0.640004-
DOCK_SCORE_INTRA2.536390-
DOCK_SCORE_INTRA2.645070-
DOCK_SCORE_INTRA6.385270-
DOCK_SCORE_INTRA_KCAL0.605807-
DOCK_SCORE_INTRA_KCAL0.631764-
DOCK_SCORE_INTRA_KCAL1.525096-
DOCK_SCORE_INTRA_NORM0.093940-
DOCK_SCORE_INTRA_NORM0.097966-
DOCK_SCORE_INTRA_NORM0.236491-
DOCK_SCORE_KCAL-5.061935-
DOCK_SCORE_KCAL-5.226094-
DOCK_SCORE_KCAL-2.602179-
DOCK_SCORE_NORM-0.784936-
DOCK_SCORE_NORM-0.810391-
DOCK_SCORE_NORM-0.403513-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_LOGP3.369900-
DOCK_SOURCE_LOGP3.369900-
DOCK_SOURCE_LOGP3.369900-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_NAMEOHD_TbNat_17-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA93.060000-
DOCK_SOURCE_TPSA93.060000-
DOCK_SOURCE_TPSA93.060000-
DOCK_STRAIN_DELTA19.781901-
DOCK_STRAIN_DELTA20.307307-
DOCK_STRAIN_DELTA24.784226-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT07-
DOCK_TARGETT10-
EXACT_MASS368.12598835999995Da
FORMULAC21H20O6-
HBA6-
HBD2-
LOGP3.3699000000000012-
MOL_WEIGHT368.3850000000001g/mol
QED_SCORE0.5481228320623275-
ROTATABLE_BONDS8-
TPSA93.06A^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
T07 T07 dockmulti_91311c650f2e_T07 8
native pose available
 2.352614741984156 -21.1933 14 0.74 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 15
native pose available
 4.715524846739253 -10.8948 13 0.76 - Best pose
T07 — T07 8 poses · report dockmulti_91311c650f2e_T07
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
1261 2.352614741984156 -0.878877 -21.1933 4 15 14 0.74 0.50 0.40 0.40 - no geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 19.8 Open pose
242 2.447476914358483 -0.908357 -21.8806 4 15 14 0.74 0.50 0.40 0.40 - no geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 20.3 Open pose
1266 6.824087810079796 -1.00085 -26.9301 6 18 16 0.84 0.33 0.60 0.60 - no geometry warning; 10 clashes; 15 protein contact clashes; high strain Δ 28.3 Open pose
1267 5.514664466722928 -1.05141 -26.1335 6 15 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 24.4 Open pose
1264 6.048290580478811 -0.858725 -20.6534 4 17 16 0.84 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 26.0 Open pose
1263 7.427970208443857 -1.06187 -29.0088 5 20 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.0 Open pose
1262 58.043689460527446 -0.991328 -20.1182 5 15 12 0.63 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1265 62.718700127462505 -1.0153 -21.1272 7 20 15 0.79 0.17 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 5 protein clashes Open pose
T10 — T10 15 poses · report dockmulti_91311c650f2e_T10
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
1630 4.715524846739253 -0.640004 -10.8948 2 15 13 0.76 0.15 0.18 0.18 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 24.8 Open pose
1625 6.074173377966746 -0.80556 -21.7333 9 17 16 0.94 0.38 0.36 0.64 - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 22.9 Open pose
1627 6.4706031071443855 -0.772871 -23.0795 9 15 15 0.88 0.31 0.36 0.45 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 19.0 Open pose
1633 8.471081879326855 -0.939358 -18.9139 11 18 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.5 Open pose
1623 8.8787829524571 -0.557583 -12.8201 9 18 16 0.94 0.31 0.36 0.45 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 23.4 Open pose
1632 9.29755773218558 -0.659444 -17.2243 9 16 16 0.94 0.46 0.36 0.64 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 21.1 Open pose
1622 11.622027407212617 -0.807135 -21.8272 9 15 13 0.76 0.31 0.36 0.36 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 39.0 Open pose
1619 12.158462089191984 -0.59039 -11.4685 9 15 15 0.88 0.23 0.27 0.36 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 36.6 Open pose
1620 12.483486148698473 -0.809041 -11.3455 8 14 14 0.82 0.38 0.55 0.55 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 41.7 Open pose
1628 57.20569199706915 -0.766764 -11.9344 7 15 15 0.88 0.38 0.45 0.45 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1626 57.29859762330209 -0.682621 -10.3988 11 17 17 1.00 0.31 0.36 0.55 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
1629 59.530653812090854 -0.715619 -16.0066 7 16 16 0.94 0.23 0.27 0.45 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
1631 59.74134408162453 -0.617577 -14.5273 8 17 16 0.94 0.38 0.45 0.55 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1621 60.97370136158834 -0.801387 -20.8088 11 16 16 0.94 0.31 0.36 0.55 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose
1624 61.275380495880434 -0.764099 -18.1143 10 16 16 0.94 0.46 0.55 0.64 - yes excluded; geometry warning; 9 clashes; 5 protein clashes 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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