FAIRMol

OHD_TbNat_135

ID 43

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1cc2ccc(=O)oc2c(OC)c1OC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]12C

Formula: C26H34O6 | MW: 442.5520000000003

LogP: 4.958600000000005 | TPSA: 78.13000000000001

HBA/HBD: 6/1 | RotB: 5

InChIKey: KGVZBKUYBZGQCZ-LKLYCGAKSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic

Functional group

Alcohol Aryl ether ×3 Ether ×3 Alkene

Ring system

Benzene Coumarin Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.572263-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK3.057515-
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: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_OVERLAP0.608935-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.279197-
DOCK_PRIMARY_POSE_ID435-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;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=c1ccc2ccc(OCC3C=CCC4CCCCC34)cc2o1-
DOCK_SCORE-17.854200-
DOCK_SCORE_INTER-18.312400-
DOCK_SCORE_INTER_KCAL-4.373843-
DOCK_SCORE_INTER_NORM-0.572263-
DOCK_SCORE_INTRA0.458179-
DOCK_SCORE_INTRA_KCAL0.109434-
DOCK_SCORE_INTRA_NORM0.014318-
DOCK_SCORE_KCAL-4.264404-
DOCK_SCORE_NORM-0.557945-
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_FORMULAC26H34O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.958600-
DOCK_SOURCE_MW442.552000-
DOCK_SOURCE_NAMEOHD_TbNat_135-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA78.130000-
DOCK_STRAIN_DELTA24.971960-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS442.23553880799994Da
FORMULAC26H34O6-
HBA6-
HBD1-
LOGP4.958600000000005-
MOL_WEIGHT442.5520000000003g/mol
QED_SCORE0.5209645826317205-
ROTATABLE_BONDS5-
TPSA78.13000000000001A^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 16
native pose available
 3.057514546323074 -17.8542 17 0.81 - Best pose
T02 — T02 16 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
435 3.057514546323074 -0.572263 -17.8542 1 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 10 clashes; 2 protein contact clashes; high strain Δ 25.0 Open pose
440 3.4668939457386014 -0.590039 -17.8632 2 16 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 23.1 Open pose
439 4.175668711275157 -0.549677 -17.9723 2 16 16 0.76 0.00 0.00 0.20 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 25.4 Open pose
433 53.81710761893374 -0.579077 -16.9535 1 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 10 clashes; 7 protein contact clashes Open pose
434 53.94273342240976 -0.603233 -18.4033 2 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes Open pose
425 53.95851668372876 -0.735597 -23.023 5 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
431 54.59416157099892 -0.771354 -18.9272 3 17 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
428 54.923407562540106 -0.689753 -20.2078 3 18 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
429 55.1700639471222 -0.648456 -19.8793 4 15 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
436 55.31164497253749 -0.60441 -12.7231 4 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
432 55.34020076894382 -0.588884 -18.7099 1 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
427 55.43335845771511 -0.746346 -20.8858 3 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
437 55.67415169635574 -0.701393 -21.8994 2 20 19 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
438 55.73605571770471 -0.568543 -17.8832 2 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
426 55.8560498443864 -0.613829 -14.9584 2 17 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
430 56.47577019016492 -0.732563 -21.9319 5 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 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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