FAIRMol

OHD_TbNat_133

ID 4206

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
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: 2.08 | TPSA: 106.2

HBA/HBD: 7/2 | RotB: 1

InChIKey: GZSOEYBHNODVMG-YJBOKZPZSA-N

Recognized patterns

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.932883-
DOCK_BASE_INTER_RANK-1.278560-
DOCK_BASE_INTER_RANK-1.237750-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.618889-
DOCK_FINAL_RANK2.587807-
DOCK_FINAL_RANK4.726790-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR441-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.718917-
DOCK_MAX_CLASH_OVERLAP0.625051-
DOCK_MAX_CLASH_OVERLAP0.631319-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.590639-
DOCK_PRE_RANK2.560753-
DOCK_PRE_RANK4.705088-
DOCK_PRIMARY_POSE_ID8897-
DOCK_PRIMARY_POSE_ID12250-
DOCK_PRIMARY_POSE_ID14287-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:PRO338;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER162;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C1C=CC2(c3cc(=O)c4ccccc4o3)OCOC2C1-
DOCK_SCAFFOLDO=C1C=CC2(c3cc(=O)c4ccccc4o3)OCOC2C1-
DOCK_SCAFFOLDO=C1C=CC2(c3cc(=O)c4ccccc4o3)OCOC2C1-
DOCK_SCORE-18.889800-
DOCK_SCORE-29.252100-
DOCK_SCORE-28.867100-
DOCK_SCORE_INTER-23.322100-
DOCK_SCORE_INTER-31.964000-
DOCK_SCORE_INTER-30.943700-
DOCK_SCORE_INTER_KCAL-5.570390-
DOCK_SCORE_INTER_KCAL-7.634474-
DOCK_SCORE_INTER_KCAL-7.390779-
DOCK_SCORE_INTER_NORM-0.932883-
DOCK_SCORE_INTER_NORM-1.278560-
DOCK_SCORE_INTER_NORM-1.237750-
DOCK_SCORE_INTRA4.432230-
DOCK_SCORE_INTRA2.290880-
DOCK_SCORE_INTRA2.076650-
DOCK_SCORE_INTRA_KCAL1.058620-
DOCK_SCORE_INTRA_KCAL0.547168-
DOCK_SCORE_INTRA_KCAL0.496000-
DOCK_SCORE_INTRA_NORM0.177289-
DOCK_SCORE_INTRA_NORM0.091635-
DOCK_SCORE_INTRA_NORM0.083066-
DOCK_SCORE_KCAL-4.511753-
DOCK_SCORE_KCAL-6.986747-
DOCK_SCORE_KCAL-6.894791-
DOCK_SCORE_NORM-0.755594-
DOCK_SCORE_NORM-1.170080-
DOCK_SCORE_NORM-1.154680-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.421042-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.016842-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H16O7-
DOCK_SOURCE_FORMULAC18H16O7-
DOCK_SOURCE_FORMULAC18H16O7-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.080000-
DOCK_SOURCE_LOGP2.080000-
DOCK_SOURCE_LOGP2.080000-
DOCK_SOURCE_MW344.319000-
DOCK_SOURCE_MW344.319000-
DOCK_SOURCE_MW344.319000-
DOCK_SOURCE_NAMEOHD_TbNat_133-
DOCK_SOURCE_NAMEOHD_TbNat_133-
DOCK_SOURCE_NAMEOHD_TbNat_133-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA106.200000-
DOCK_SOURCE_TPSA106.200000-
DOCK_SOURCE_TPSA106.200000-
DOCK_STRAIN_DELTA22.364515-
DOCK_STRAIN_DELTA21.525698-
DOCK_STRAIN_DELTA17.408388-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT22-
EXACT_MASS344.089602852Da
FORMULAC18H16O7-
HBA7-
HBD2-
LOGP2.08-
MOL_WEIGHT344.3190000000001g/mol
QED_SCORE0.8154995835820612-
ROTATABLE_BONDS1-
TPSA106.2A^2

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
T19 T19 selection_import_t19 1
native pose available
 2.5878073130268833 -29.2521 6 0.22 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.6188894394369 -18.8898 7 0.47 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.726789566859996 -28.8671 12 0.57 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
49 2.5878073130268833 -1.27856 -29.2521 9 15 6 0.22 0.08 0.20 0.25 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.5 Open pose
T14 — T14 1 poses · report selection_import_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
89 3.6188894394369 -0.932883 -18.8898 5 11 7 0.47 0.00 0.20 0.20 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.4 Open pose
T22 — T22 1 poses · report selection_import_t22
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
49 4.726789566859996 -1.23775 -28.8671 10 17 12 0.57 0.27 0.27 0.36 - no geometry warning; 8 clashes; 4 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…