FAIRMol

Z104500108

ID 137

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

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

Formula: C21H20O6 | MW: 368.38500000000016

LogP: 3.8526000000000025 | TPSA: 96.22000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: ZIUSSTSXXLLKKK-ZAVMOALWSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Michael acceptor 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-0.777122-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.197785-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.619129-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.306832-
DOCK_PRIMARY_POSE_ID2649-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C=CC=Cc1ccccc1)C=Cc1ccccc1-
DOCK_SCORE-20.664900-
DOCK_SCORE_INTER-20.982300-
DOCK_SCORE_INTER_KCAL-5.011538-
DOCK_SCORE_INTER_NORM-0.777122-
DOCK_SCORE_INTRA0.317416-
DOCK_SCORE_INTRA_KCAL0.075814-
DOCK_SCORE_INTRA_NORM0.011756-
DOCK_SCORE_KCAL-4.935729-
DOCK_SCORE_NORM-0.765366-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC21H20O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.852600-
DOCK_SOURCE_MW368.385000-
DOCK_SOURCE_NAMEZ104500108-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA96.220000-
DOCK_STRAIN_DELTA26.849211-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS368.12598835999995Da
FORMULAC21H20O6-
HBA6-
HBD3-
LOGP3.8526000000000025-
MOL_WEIGHT368.38500000000016g/mol
QED_SCORE0.3902000628145299-
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
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 4.1977847569218065 -20.6649 18 0.86 - Best pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
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
2649 4.1977847569218065 -0.777122 -20.6649 4 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 26.8 Open pose
2654 5.212403833604549 -0.816931 -15.272 4 20 19 0.90 0.20 0.20 0.20 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 34.9 Open pose
2650 5.891222290038917 -0.725893 -16.2452 6 19 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.4 Open pose
2651 7.8872621259179825 -0.715944 -20.8158 3 18 17 0.81 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 33.0 Open pose
2655 56.21041358246817 -0.756277 -23.0095 4 16 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
2653 57.28468239903119 -0.764247 -19.0284 6 16 12 0.57 0.60 0.80 0.80 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2648 57.36414544971997 -0.940821 -23.6282 6 17 12 0.57 0.40 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
2652 57.51169206443936 -0.863302 -21.3769 6 16 12 0.57 0.40 0.40 0.40 - yes excluded; geometry warning; 9 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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