FAIRMol

OHD_TbNat_133

ID 3065

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

SMILES: CC1(C)O[C@H]2CC(=O)C=C[C@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7 | MW: 344.3190000000001

LogP: 2.079999999999999 | TPSA: 106.20000000000002

HBA/HBD: 7/2 | RotB: 1

InChIKey: GZSOEYBHNODVMG-MAUKXSAKSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic Michael acceptor (extended)

Functional group

Carbonyl Ketone Phenol ×2 Enone Ether ×2 Alkene Acetal

Ring system

Benzene Dioxolane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.786332-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK3.349248-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GQJ5081-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TYR2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.626259-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.249149-
DOCK_PRIMARY_POSE_ID39202-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T17-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:GQJ508;A:ILE199;A:ILE285;A:LEU227;A:MET333;A:PHE198;A:PHE230;A:SER200;A:TYR221-
DOCK_SCAFFOLDO=C1C=CC2(c3cc(=O)c4ccccc4o3)OCOC2C1-
DOCK_SCORE-19.307200-
DOCK_SCORE_INTER-19.658300-
DOCK_SCORE_INTER_KCAL-4.695306-
DOCK_SCORE_INTER_NORM-0.786332-
DOCK_SCORE_INTRA0.351136-
DOCK_SCORE_INTRA_KCAL0.083867-
DOCK_SCORE_INTRA_NORM0.014045-
DOCK_SCORE_KCAL-4.611447-
DOCK_SCORE_NORM-0.772287-
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_T17_top1000.sdf-
DOCK_SOURCE_FORMULAC18H16O7-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.080000-
DOCK_SOURCE_MW344.319000-
DOCK_SOURCE_NAMEOHD_TbNat_133-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA106.200000-
DOCK_STRAIN_DELTA13.668316-
DOCK_STRAIN_OK1-
DOCK_TARGETT17-
EXACT_MASS344.089602852Da
FORMULAC18H16O7-
HBA7-
HBD2-
LOGP2.079999999999999-
MOL_WEIGHT344.3190000000001g/mol
QED_SCORE0.8154995835820612-
ROTATABLE_BONDS1-
TPSA106.20000000000002A^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
T17 T17 dockmulti_91311c650f2e_T17 12
native pose available
 3.349247713649283 -19.3072 5 0.38 - Best pose
T17 — T17 12 poses · report dockmulti_91311c650f2e_T17
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
604 3.349247713649283 -0.786332 -19.3072 7 15 5 0.38 0.50 0.50 0.50 - no geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 13.7 Open pose
605 4.777050564303714 -0.682395 -16.8489 5 14 4 0.31 0.00 0.00 0.00 - no geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 15.8 Open pose
603 11.261091341047392 -0.753535 -18.9126 8 12 1 0.08 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 6 protein clashes; moderate strain Δ 16.6 Open pose
608 108.58831982909851 -0.933764 -22.1323 10 14 7 0.54 1.00 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 70 protein clashes; moderate strain Δ 19.6 Open pose
601 108.8518377231052 -0.847321 -18.6524 10 15 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 11 clashes; 69 protein clashes; moderate strain Δ 14.6 Open pose
609 113.22679759877136 -0.848352 -18.7426 8 14 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 11 clashes; 71 protein clashes; moderate strain Δ 18.9 Open pose
600 115.1190901864027 -0.942392 -21.3933 11 14 7 0.54 1.00 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 73 protein clashes; moderate strain Δ 16.0 Open pose
599 122.60619043197684 -0.897084 -20.411 10 15 8 0.62 0.50 0.50 0.50 - yes excluded; geometry warning; 8 clashes; 77 protein clashes; moderate strain Δ 15.7 Open pose
610 129.56830610370363 -0.851633 -19.7293 9 14 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 9 clashes; 84 protein clashes; moderate strain Δ 18.0 Open pose
602 178.69484694086313 -0.84894 -20.327 10 14 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 8 clashes; 83 protein clashes Open pose
607 179.27230400089593 -0.882793 -20.0171 10 15 8 0.62 0.50 0.50 0.50 - yes excluded; geometry warning; 8 clashes; 82 protein clashes Open pose
606 190.17469982355465 -0.743332 -17.9543 8 15 11 0.85 1.00 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 92 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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