FAIRMol

OHD_TbNat_130

ID 453

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (13)
2D structure

SMILES: C[C@@H]1O[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)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16 | MW: 736.7640000000007

LogP: -0.8566999999999942 | TPSA: 232.65999999999994

HBA/HBD: 16/6 | RotB: 8

InChIKey: JJJGFQQALVPPLB-QFXDMOKWSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O 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-0.385665-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK10.373500-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611376-
DOCK_POSE_COUNT13-
DOCK_PRE_RANK7.419094-
DOCK_PRIMARY_POSE_ID381-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCORE-18.848000-
DOCK_SCORE_INTER-20.054600-
DOCK_SCORE_INTER_KCAL-4.789961-
DOCK_SCORE_INTER_NORM-0.385665-
DOCK_SCORE_INTRA1.206550-
DOCK_SCORE_INTRA_KCAL0.288180-
DOCK_SCORE_INTRA_NORM0.023203-
DOCK_SCORE_KCAL-4.501769-
DOCK_SCORE_NORM-0.362462-
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_T02_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_DELTA61.240100-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
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
T02 T02 dockmulti_91311c650f2e_T02 13
native pose available
 10.373499739274774 -18.848 17 0.81 - Best pose
T02 — T02 13 poses · report dockmulti_91311c650f2e_T02
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
381 10.373499739274774 -0.385665 -18.848 6 20 17 0.81 0.60 0.80 0.80 - no geometry warning; 19 clashes; 13 protein contact clashes; high strain Δ 61.2 Open pose
385 11.983850414986405 -0.353816 -15.8876 6 17 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 62.6 Open pose
382 13.093649115005693 -0.419965 -19.104 5 19 15 0.71 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 78.0 Open pose
387 59.345346051523876 -0.497227 -9.64966 5 20 17 0.81 0.60 0.60 0.60 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
379 59.379527286450575 -0.475393 -15.0949 5 21 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
384 59.49001355012986 -0.432556 -15.2608 8 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
380 59.49075806035832 -0.373854 -5.47768 2 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
383 59.54674921664915 -0.48123 -9.05507 9 20 17 0.81 0.60 0.80 0.80 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
386 59.98347504726175 -0.413172 -7.4053 4 16 12 0.57 0.00 0.00 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
389 62.42813676895114 -0.4332 -2.54394 5 23 19 0.90 0.40 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high raw intra Open pose
390 63.543063595624176 -0.360442 -0.568547 3 16 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 4 protein clashes; high raw intra Open pose
378 63.630196745953086 -0.477671 -22.5646 12 23 19 0.90 0.40 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 4 protein clashes Open pose
388 70.62242913881107 -0.411984 1.01744 8 21 16 0.76 0.40 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 7 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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