FAIRMol

Z46095146

ID 2110

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)COc2ccccc21

Formula: C16H12O4 | MW: 268.268

LogP: 2.7565000000000013 | TPSA: 66.76

HBA/HBD: 4/2 | RotB: 1

InChIKey: FEXFMUQVKJRJMT-YRNVUSSQSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×2 Aryl ether Enone Ether Alkene

Ring system

Benzene ×2 Chromane Chromanone Chromene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.979018-
DOCK_BASE_INTER_RANK-1.162120-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK3.534127-
DOCK_FINAL_RANK4.527089-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:THR711-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.619044-
DOCK_MAX_CLASH_OVERLAP0.618943-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.534127-
DOCK_PRE_RANK4.255597-
DOCK_PRIMARY_POSE_ID22436-
DOCK_PRIMARY_POSE_ID30203-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:VAL336-
DOCK_SCAFFOLDO=C1C(=Cc2ccccc2)COc2ccccc21-
DOCK_SCAFFOLDO=C1C(=Cc2ccccc2)COc2ccccc21-
DOCK_SCORE-20.382500-
DOCK_SCORE-20.385300-
DOCK_SCORE_INTER-19.580400-
DOCK_SCORE_INTER-23.242300-
DOCK_SCORE_INTER_KCAL-4.676700-
DOCK_SCORE_INTER_KCAL-5.551330-
DOCK_SCORE_INTER_NORM-0.979018-
DOCK_SCORE_INTER_NORM-1.162120-
DOCK_SCORE_INTRA-0.802168-
DOCK_SCORE_INTRA2.856970-
DOCK_SCORE_INTRA_KCAL-0.191595-
DOCK_SCORE_INTRA_KCAL0.682376-
DOCK_SCORE_INTRA_NORM-0.040108-
DOCK_SCORE_INTRA_NORM0.142848-
DOCK_SCORE_KCAL-4.868279-
DOCK_SCORE_KCAL-4.868947-
DOCK_SCORE_NORM-1.019130-
DOCK_SCORE_NORM-1.019270-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC16H12O4-
DOCK_SOURCE_FORMULAC16H12O4-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.756500-
DOCK_SOURCE_LOGP2.756500-
DOCK_SOURCE_MW268.268000-
DOCK_SOURCE_MW268.268000-
DOCK_SOURCE_NAMEZ46095146-
DOCK_SOURCE_NAMEZ46095146-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA66.760000-
DOCK_SOURCE_TPSA66.760000-
DOCK_STRAIN_DELTA8.354741-
DOCK_STRAIN_DELTA16.524870-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT14-
EXACT_MASS268.073558864Da
FORMULAC16H12O4-
HBA4-
HBD2-
LOGP2.7565000000000013-
MOL_WEIGHT268.268g/mol
QED_SCORE0.6161804037880979-
ROTATABLE_BONDS1-
TPSA66.76A^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 6
native pose available
 3.534127230467883 -20.3825 14 0.78 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 4.527088939803517 -20.3853 6 0.40 - Best pose
T11 — T11 6 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
1920 3.534127230467883 -0.979018 -20.3825 4 15 14 0.78 0.60 0.60 0.75 - no geometry warning; 9 clashes; 8 protein contact clashes Open pose
1916 5.1500376112240716 -1.16317 -17.9412 5 13 12 0.67 0.60 0.60 0.75 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 14.3 Open pose
1917 5.310409324992135 -0.979139 -17.275 3 11 10 0.56 0.20 0.20 0.50 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1915 7.680227043180332 -1.05335 -18.2578 4 16 7 0.39 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 12.1 Open pose
1918 8.247739907967512 -0.98003 -16.1513 4 13 12 0.67 0.40 0.40 0.50 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 12.8 Open pose
1919 8.689308207966047 -0.91851 -17.5851 4 15 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 14.2 Open pose
T14 — T14 6 poses · report dockmulti_91311c650f2e_T14
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
2182 4.527088939803517 -1.16212 -20.3853 8 10 6 0.40 0.00 0.20 0.20 - no geometry warning; 9 clashes; 11 protein contact clashes; moderate strain Δ 16.5 Open pose
2181 4.199596539758849 -1.2978 -19.7393 6 12 9 0.60 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 17.0 Open pose
2184 5.043271633886438 -0.967837 -20.1896 6 10 4 0.27 0.00 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2186 5.436606616355095 -0.945732 -14.5419 7 13 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 13.2 Open pose
2183 6.98937593062045 -0.966244 -15.5207 6 8 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
2185 8.741884353437753 -1.06446 -17.8732 8 12 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 3 protein clashes 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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