FAIRMol

OHD_TbNat_130

ID 2791

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@H](C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16 | MW: 736.7640000000007

LogP: -0.8566999999999942 | TPSA: 232.65999999999994

HBA/HBD: 16/6 | RotB: 8

InChIKey: JJJGFQQALVPPLB-OEHWJXLVSA-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

Michael acceptor Chalcone Pyranose sugar ×2 H-bond acceptor O ×10 H-bond donor ×6 Gatekeeper aromatic Michael acceptor (extended) Polyol ×3 Metal chelator ×2

Functional group

Carbonyl ×2 Ester ×2 Alcohol ×6 Epoxide Enone Ether ×8 Alkene Acetal ×3

Ring system

Benzene Tetrahydrofuran Cyclohexane Tetrahydropyran ×3 Oxirane Spirocycle
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.366741-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK7.584968-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.732599-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK5.679219-
DOCK_PRIMARY_POSE_ID31090-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO213;B:SER86;B:TYR408;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCORE-18.242300-
DOCK_SCORE_INTER-19.070500-
DOCK_SCORE_INTER_KCAL-4.554913-
DOCK_SCORE_INTER_NORM-0.366741-
DOCK_SCORE_INTRA0.828252-
DOCK_SCORE_INTRA_KCAL0.197825-
DOCK_SCORE_INTRA_NORM0.015928-
DOCK_SCORE_KCAL-4.357100-
DOCK_SCORE_NORM-0.350813-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC36H48O16-
DOCK_SOURCE_HBA16.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_LOGP-0.856700-
DOCK_SOURCE_MW736.764000-
DOCK_SOURCE_NAMEOHD_TbNat_130-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA232.660000-
DOCK_STRAIN_DELTA43.762483-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS736.294235456Da
FORMULAC36H48O16-
HBA16-
HBD6-
LOGP-0.8566999999999942-
MOL_WEIGHT736.7640000000007g/mol
QED_SCORE0.10834770855447066-
ROTATABLE_BONDS8-
TPSA232.65999999999994A^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
T15 T15 dockmulti_91311c650f2e_T15 32
native pose available
 7.58496756039054 -18.2423 10 0.77 - Best pose
T15 — T15 32 poses · report dockmulti_91311c650f2e_T15
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
248 7.58496756039054 -0.366741 -18.2423 8 19 10 0.77 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 43.8 Open pose
249 8.463167091792982 -0.30405 -12.6748 4 20 12 0.92 - - - - no geometry warning; 20 clashes; 9 protein contact clashes; high strain Δ 43.5 Open pose
231 9.087458297354853 -0.425649 -22.7502 9 19 11 0.85 - - - - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 57.4 Open pose
241 58.440277418743975 -0.403238 -14.2798 13 16 12 0.92 - - - - no geometry warning; 20 clashes; 16 protein contact clashes Open pose
251 56.2086073807457 -0.410058 -12.1739 9 15 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
235 57.41550254988345 -0.308968 -19.7193 11 15 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
250 57.53406101285457 -0.387888 -18.1099 7 18 12 0.92 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
244 57.53602744197784 -0.36082 -27.7506 8 15 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
247 57.57609508447299 -0.290055 -4.98277 7 16 10 0.77 - - - - yes excluded; geometry warning; 24 clashes; 1 protein clash Open pose
246 57.71723652936851 -0.335409 -22.5858 10 17 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
239 57.742605278972746 -0.434832 -8.22806 7 15 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high raw intra Open pose
258 57.76466554288856 -0.398164 -21.6082 9 18 13 1.00 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
240 57.80224221554771 -0.471071 -7.56239 7 19 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high raw intra Open pose
236 57.81447918004772 -0.321811 -17.0105 3 18 13 1.00 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
228 57.854320911629166 -0.337292 -13.2851 4 18 13 1.00 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
254 57.942936580674846 -0.35307 -13.9133 5 17 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
230 58.16403496035355 -0.31637 -25.2091 8 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
237 58.259003576139264 -0.380565 -21.3511 6 17 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
234 58.53506330862707 -0.442334 -19.1673 9 17 12 0.92 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
257 58.54774284894328 -0.278904 -15.3845 6 15 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
252 59.272488004130224 -0.359685 -8.26807 9 17 9 0.69 - - - - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
245 59.6176116119811 -0.333295 -6.67017 12 16 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
229 60.12023031320005 -0.262805 -14.0989 5 17 12 0.92 - - - - yes excluded; geometry warning; 23 clashes; 2 protein clashes Open pose
238 60.23115360725642 -0.424124 -6.85179 3 17 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high raw intra Open pose
232 60.24597705193128 -0.314408 -20.4607 11 14 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
233 60.60423497499294 -0.427122 -20.429 14 17 12 0.92 - - - - yes excluded; geometry warning; 22 clashes; 2 protein clashes Open pose
256 60.7279268915626 -0.484733 -14.6138 13 17 13 1.00 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
253 60.92451718575687 -0.416707 -15.7085 8 18 11 0.85 - - - - yes excluded; geometry warning; 22 clashes; 2 protein clashes Open pose
242 61.199921590473046 -0.285825 -9.68368 7 18 11 0.85 - - - - yes excluded; geometry warning; 23 clashes; 3 protein clashes Open pose
243 61.25177573485997 -0.357944 -11.9459 10 15 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 3 protein clashes Open pose
259 61.31823992335858 -0.378503 -7.82682 8 18 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
255 62.0637294436879 -0.408061 -14.0847 10 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 3 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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