FAIRMol

Z104500108

ID 515

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (30)
2D structure

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

Formula: C21H20O6 | MW: 368.3850000000001

LogP: 3.8526000000000016 | TPSA: 96.22000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: ZIUSSTSXXLLKKK-JXTJPBKQSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×2 Aryl ether ×2 Enone ×2 Ether ×2 Alkene ×3 Enol ether Dienophile

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.947390-
DOCK_BASE_INTER_RANK-0.884136-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK3.698279-
DOCK_FINAL_RANK4.362056-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER981-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR831-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.618432-
DOCK_MAX_CLASH_OVERLAP0.619287-
DOCK_POSE_COUNT15-
DOCK_POSE_COUNT15-
DOCK_PRE_RANK2.806430-
DOCK_PRE_RANK2.796292-
DOCK_PRIMARY_POSE_ID5926-
DOCK_PRIMARY_POSE_ID9761-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:SER98;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDO=C(C=CC=Cc1ccccc1)C=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=CC=Cc1ccccc1)C=Cc1ccccc1-
DOCK_SCORE-24.965500-
DOCK_SCORE-19.606500-
DOCK_SCORE_INTER-25.579500-
DOCK_SCORE_INTER-23.871700-
DOCK_SCORE_INTER_KCAL-6.109561-
DOCK_SCORE_INTER_KCAL-5.701660-
DOCK_SCORE_INTER_NORM-0.947390-
DOCK_SCORE_INTER_NORM-0.884136-
DOCK_SCORE_INTRA0.613980-
DOCK_SCORE_INTRA2.745840-
DOCK_SCORE_INTRA_KCAL0.146647-
DOCK_SCORE_INTRA_KCAL0.655833-
DOCK_SCORE_INTRA_NORM0.022740-
DOCK_SCORE_INTRA_NORM0.101698-
DOCK_SCORE_KCAL-5.962910-
DOCK_SCORE_KCAL-4.682934-
DOCK_SCORE_NORM-0.924650-
DOCK_SCORE_NORM-0.726165-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.519390-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.056274-
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_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.852600-
DOCK_SOURCE_LOGP3.852600-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA96.220000-
DOCK_SOURCE_TPSA96.220000-
DOCK_STRAIN_DELTA26.864146-
DOCK_STRAIN_DELTA38.096057-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
EXACT_MASS368.12598835999995Da
FORMULAC21H20O6-
HBA6-
HBD3-
LOGP3.8526000000000016-
MOL_WEIGHT368.3850000000001g/mol
QED_SCORE0.39020006281452996-
ROTATABLE_BONDS7-
TPSA96.22000000000001A^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
T03 T03 dockmulti_91311c650f2e_T03 15
native pose available
 3.698278565307773 -24.9655 15 0.75 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 15
native pose available
 4.362055859919374 -19.6065 15 0.71 - Best pose
T03 — T03 15 poses · report dockmulti_91311c650f2e_T03
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
2608 3.698278565307773 -0.94739 -24.9655 5 17 15 0.75 0.43 0.60 0.60 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.9 Open pose
2612 3.70057410392316 -0.726303 -17.5994 2 16 11 0.55 0.29 0.40 0.40 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 29.7 Open pose
2604 4.419994708340056 -0.756398 -17.5123 4 12 11 0.55 0.43 0.40 0.40 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 32.0 Open pose
2605 5.008733444313428 -1.0097 -24.4552 6 16 15 0.75 0.57 0.80 0.80 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 35.6 Open pose
2609 5.410862809071742 -0.81119 -14.6132 4 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 33.4 Open pose
2601 5.436304521940765 -0.846938 -21.9185 4 18 13 0.65 0.14 0.20 0.20 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 31.4 Open pose
2603 6.5570386699385015 -0.844485 -25.0836 4 17 16 0.80 0.29 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.9 Open pose
2614 6.962520459224539 -0.791448 -23.0718 2 19 18 0.90 0.29 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 23.8 Open pose
2613 7.157504635431177 -0.725153 -21.9182 5 16 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 22.0 Open pose
2602 7.341619388530795 -0.848996 -18.6678 4 20 17 0.85 0.43 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 27.1 Open pose
2610 56.06968259624646 -0.867828 -22.4346 3 14 10 0.50 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
2606 56.54156088939767 -0.789539 -17.657 3 17 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
2600 57.167598560916105 -0.76276 -14.091 6 16 15 0.75 0.29 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2611 57.57073127203884 -0.694403 -16.8255 3 13 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
2607 60.64472946672734 -0.749019 -18.5811 5 11 8 0.40 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 5 protein clashes Open pose
T06 — T06 15 poses · report dockmulti_91311c650f2e_T06
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
1182 4.362055859919374 -0.884136 -19.6065 2 18 15 0.71 0.20 0.25 0.25 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 38.1 Open pose
1191 5.365938897605203 -0.810506 -20.692 3 18 15 0.71 0.20 0.25 0.25 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 23.4 Open pose
1186 5.479093802955195 -0.752228 -17.993 3 19 16 0.76 0.40 0.50 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.1 Open pose
1188 5.537619678184513 -0.838075 -11.4512 2 19 16 0.76 0.20 0.25 0.25 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.3 Open pose
1193 5.80687590716687 -0.872121 -23.5192 2 17 14 0.67 0.20 0.25 0.25 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.2 Open pose
1181 6.097609180236347 -0.97482 -18.2139 3 18 15 0.71 0.40 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 39.2 Open pose
1184 6.359659961901646 -0.680177 -18.9206 4 19 16 0.76 0.60 0.75 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 22.2 Open pose
1192 6.812379661133425 -0.82684 -19.3107 4 17 14 0.67 0.60 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.5 Open pose
1183 8.492270677751259 -0.760172 -19.3597 2 18 15 0.71 0.40 0.50 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 46.1 Open pose
1189 55.23594419180738 -0.940873 -10.675 1 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1185 57.03122331557638 -0.816234 -17.0131 3 19 16 0.76 0.60 0.75 0.75 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
1194 57.173033596652324 -0.678613 -16.6003 5 18 15 0.71 0.40 0.25 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
1190 58.96388150318519 -0.763762 -11.9454 1 17 14 0.67 0.20 0.25 0.25 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1180 60.5179075520816 -0.678169 -6.22749 6 17 14 0.67 0.00 0.00 0.25 - yes excluded; geometry warning; 9 clashes; 4 protein clashes Open pose
1187 63.88677328233778 -0.660785 -6.17783 5 16 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 4 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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