FAIRMol

OHD_TbNat_131

ID 2810

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (25)
2D structure

SMILES: CC(=O)O[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@@H]1O

Formula: C38H50O17 | MW: 778.8010000000006

LogP: -0.28589999999999494 | TPSA: 238.72999999999993

HBA/HBD: 17/5 | RotB: 9

InChIKey: VYADMLJJSGUCFV-LJVLZGROSA-N

Recognized patterns

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

Bio motif

Michael acceptor Chalcone Pyranose sugar ×2 H-bond acceptor O ×12 H-bond donor ×5 Gatekeeper aromatic Michael acceptor (extended) Polyol Metal chelator ×3

Functional group

Carbonyl ×3 Ester ×3 Alcohol ×5 Epoxide Enone Ether ×9 Alkene Acetal ×3

Ring system

Benzene Tetrahydrofuran Cyclohexane Tetrahydropyran ×3 Oxirane Spirocycle
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.271216-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK12.214668-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
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:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:VAL2171-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEhigh-
DOCK_MAX_CLASH_OVERLAP0.744367-
DOCK_POSE_COUNT25-
DOCK_PRE_RANK6.824485-
DOCK_PRIMARY_POSE_ID31111-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL217;B:VAL88-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCORE6.352270-
DOCK_SCORE_INTER-14.916900-
DOCK_SCORE_INTER_KCAL-3.562842-
DOCK_SCORE_INTER_NORM-0.271216-
DOCK_SCORE_INTRA21.269100-
DOCK_SCORE_INTRA_KCAL5.080039-
DOCK_SCORE_INTRA_NORM0.386712-
DOCK_SCORE_KCAL1.517214-
DOCK_SCORE_NORM0.115496-
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_FORMULAC38H50O17-
DOCK_SOURCE_HBA17.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS55.000000-
DOCK_SOURCE_LOGP-0.285900-
DOCK_SOURCE_MW778.801000-
DOCK_SOURCE_NAMEOHD_TbNat_131-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA238.730000-
DOCK_STRAIN_DELTA101.836385-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS778.3048001400001Da
FORMULAC38H50O17-
HBA17-
HBD5-
LOGP-0.28589999999999494-
MOL_WEIGHT778.8010000000006g/mol
QED_SCORE0.0937344527741984-
ROTATABLE_BONDS9-
TPSA238.72999999999993A^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 25
native pose available
 12.214668030796602 6.35227 13 1.00 - Best pose
T15 — T15 25 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
269 12.214668030796602 -0.271216 6.35227 8 19 13 1.00 - - - - no geometry warning; 19 clashes; 10 protein contact clashes; high normalized intra; high strain Δ 101.8 Open pose
261 10.477678527963741 -0.215722 -14.9029 5 17 11 0.85 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 54.2 Open pose
275 11.343307160478613 -0.232392 -14.9058 10 19 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 67.0 Open pose
280 58.407604935757576 -0.220085 -3.61053 7 15 11 0.85 - - - - yes excluded; geometry warning; 23 clashes; 2 protein clashes Open pose
266 58.54078522406821 -0.259673 -21.2225 2 15 12 0.92 - - - - yes excluded; geometry warning; 22 clashes; 1 protein clash Open pose
282 58.59794901431449 -0.291567 -11.603 10 16 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
268 58.76347923931866 -0.302013 -21.8952 6 14 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
283 58.8034292830755 -0.313496 -13.2283 7 15 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
272 58.820111958985535 -0.298079 -16.1085 10 16 13 1.00 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
273 58.8215992018345 -0.334012 -11.6653 6 18 13 1.00 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
260 59.014716069432886 -0.311847 -19.2413 8 16 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
276 59.106462471799766 -0.251086 -5.42922 4 16 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
278 59.45895783078951 -0.275033 -12.5837 5 22 12 0.92 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
274 59.840108696620405 -0.22597 -4.84754 9 15 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
284 59.9338102470043 -0.228847 -4.97799 4 19 13 1.00 - - - - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
265 60.06488628824121 -0.298345 -16.9461 10 15 11 0.85 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
267 60.171631932367625 -0.308869 -17.5798 3 18 12 0.92 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
264 60.39170950785582 -0.275267 -23.2367 6 17 12 0.92 - - - - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
263 60.449649489410895 -0.233798 1.88914 3 18 13 1.00 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high raw intra Open pose
279 60.78914997548341 -0.284754 -11.4552 8 15 12 0.92 - - - - yes excluded; geometry warning; 23 clashes; 1 protein clash Open pose
262 61.7607433158392 -0.301354 -22.5837 4 18 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
271 62.16591252406934 -0.209033 -16.9894 7 14 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 4 protein clashes Open pose
281 62.58742249424526 -0.531722 -9.14631 9 19 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high normalized intra Open pose
277 62.85572577412151 -0.309792 3.49804 8 14 12 0.92 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes; high normalized intra Open pose
270 64.05853733217334 -0.366975 -21.1192 12 14 12 0.92 - - - - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.