FAIRMol

OHD_TbNat_131

ID 2341

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (21)
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-FTFOCBBYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Michael acceptor (extended) 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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.230502-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK9.028366-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU441-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.623909-
DOCK_POSE_COUNT21-
DOCK_PRE_RANK6.082461-
DOCK_PRIMARY_POSE_ID23175-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:GLY73;B:HIS14;B:ILE15;B:LEU44-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCORE-6.731450-
DOCK_SCORE_INTER-12.677600-
DOCK_SCORE_INTER_KCAL-3.027994-
DOCK_SCORE_INTER_NORM-0.230502-
DOCK_SCORE_INTRA5.860980-
DOCK_SCORE_INTRA_KCAL1.399872-
DOCK_SCORE_INTRA_NORM0.106563-
DOCK_SCORE_KCAL-1.607780-
DOCK_SCORE_NORM-0.122390-
DOCK_SCORE_RESTR0.085177-
DOCK_SCORE_RESTR_NORM0.001549-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T12_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_DELTA61.098416-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
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
T12 T12 dockmulti_91311c650f2e_T12 21
native pose available
 9.028365573794769 -6.73145 8 0.50 - Best pose
T12 — T12 21 poses · report dockmulti_91311c650f2e_T12
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
232 9.028365573794769 -0.230502 -6.73145 8 12 8 0.50 0.25 0.30 0.30 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 61.1 Open pose
242 9.124727761101642 -0.299252 -0.859276 6 18 12 0.75 0.08 0.10 0.20 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 65.2 Open pose
234 9.30027796655102 -0.273302 -11.6302 9 14 9 0.56 0.25 0.30 0.30 - no geometry warning; 19 clashes; 9 protein contact clashes; high strain Δ 61.1 Open pose
246 56.77572078398133 -0.305902 5.92934 6 14 9 0.56 0.42 0.40 0.40 - no geometry warning; 17 clashes; 11 protein contact clashes; high raw intra Open pose
233 57.79475832544837 -0.332671 -17.6419 8 17 14 0.88 0.33 0.40 0.60 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
252 58.14280265105917 -0.229694 -4.98508 6 16 13 0.81 0.33 0.30 0.30 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
249 59.000327383132955 -0.423648 -8.30284 9 18 14 0.88 0.50 0.60 0.70 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
250 59.81631839825789 -0.254938 -6.4764 13 13 11 0.69 0.33 0.30 0.30 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
247 59.89436583549752 -0.3377 3.64582 12 20 14 0.88 0.50 0.60 0.60 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high raw intra Open pose
245 60.672423779110574 -0.272276 2.991 10 16 11 0.69 0.25 0.20 0.30 - yes excluded; geometry warning; 25 clashes; 2 protein clashes Open pose
240 61.00107908038048 -0.512256 -10.0593 10 19 14 0.88 0.58 0.70 0.70 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
235 61.93282433932052 -0.434254 -25.6491 11 21 16 1.00 0.33 0.50 0.80 - yes excluded; geometry warning; 19 clashes; 4 protein clashes Open pose
237 62.463899891764875 -0.302619 -3.24575 7 20 15 0.94 0.42 0.50 0.50 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
239 62.76488985551485 -0.389576 -7.36186 8 19 14 0.88 0.42 0.50 0.60 - yes excluded; geometry warning; 20 clashes; 4 protein clashes Open pose
236 63.3989914962238 -0.288194 4.64273 8 18 15 0.94 0.25 0.30 0.60 - yes excluded; geometry warning; 19 clashes; 4 protein clashes; high raw intra Open pose
251 63.65847832575086 -0.415804 7.83937 8 20 15 0.94 0.42 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 4 protein clashes; high raw intra Open pose
244 63.93547440551364 -0.339762 4.55143 15 20 16 1.00 0.42 0.50 0.50 - yes excluded; geometry warning; 20 clashes; 4 protein clashes; high raw intra Open pose
241 64.27012728966992 -0.259367 -4.32605 9 14 9 0.56 0.33 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 4 protein clashes Open pose
238 65.16764195940658 -0.316646 1.80453 8 17 14 0.88 0.42 0.60 0.70 - yes excluded; geometry warning; 22 clashes; 5 protein clashes; high raw intra Open pose
243 66.15192095212592 -0.296636 12.8827 16 20 16 1.00 0.58 0.60 0.70 - yes excluded; geometry warning; 21 clashes; 3 protein clashes; high raw intra Open pose
248 67.15288880606481 -0.416362 2.34744 11 20 16 1.00 0.58 0.70 0.90 - yes excluded; geometry warning; 18 clashes; 6 protein clashes; high raw intra 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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