FAIRMol

OHD_TbNat_131

ID 450

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-AGBXUBIBSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic 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-0.396819-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK9.595570-
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:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS641-
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:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.611783-
DOCK_POSE_COUNT21-
DOCK_PRE_RANK5.707454-
DOCK_PRIMARY_POSE_ID406-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCORE-1.064490-
DOCK_SCORE_INTER-21.825000-
DOCK_SCORE_INTER_KCAL-5.212814-
DOCK_SCORE_INTER_NORM-0.396819-
DOCK_SCORE_INTRA20.760500-
DOCK_SCORE_INTRA_KCAL4.958562-
DOCK_SCORE_INTRA_NORM0.377464-
DOCK_SCORE_KCAL-0.254249-
DOCK_SCORE_NORM-0.019354-
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_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_DELTA76.801933-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
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
T02 T02 dockmulti_91311c650f2e_T02 21
native pose available
 9.595570322317277 -1.06449 17 0.81 - Best pose
T02 — T02 21 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
406 9.595570322317277 -0.396819 -1.06449 6 22 17 0.81 0.20 0.40 0.40 - no geometry warning; 19 clashes; 6 protein contact clashes; high raw intra; high strain Δ 76.8 Open pose
393 10.176774376619958 -0.372817 -15.6553 3 20 17 0.81 0.00 0.20 0.20 - no geometry warning; 14 clashes; 14 protein contact clashes; high strain Δ 66.5 Open pose
404 11.60415781455772 -0.36187 2.38922 4 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 20 clashes; 13 protein contact clashes; high raw intra; high strain Δ 73.0 Open pose
403 58.765224423957946 -0.399571 -13.8098 6 16 12 0.57 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
397 59.56321298220939 -0.312266 14.3314 4 17 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 24 clashes; 1 protein clash; high normalized intra Open pose
392 59.58195012994396 -0.397068 -18.1898 3 20 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
394 59.786931166605754 -0.440748 -7.47429 3 19 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high raw intra Open pose
409 59.811727231759725 -0.31031 -0.00767153 4 14 11 0.52 0.20 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high raw intra Open pose
408 60.20708403632308 -0.345092 -5.0203 3 18 12 0.57 0.20 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
391 60.602689929730204 -0.454204 -19.0796 5 22 18 0.86 0.20 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
402 61.24582271504491 -0.345695 -14.3611 3 17 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
407 62.24351631809133 -0.380327 -16.3559 5 19 15 0.71 0.20 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 4 protein clashes Open pose
398 62.3570225914666 -0.344404 -14.0209 5 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
405 62.63121080189055 -0.408822 -16.9784 6 19 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 3 protein clashes Open pose
401 62.77680683571304 -0.330756 -8.83939 4 20 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 4 protein clashes Open pose
399 62.79101821932695 -0.319658 -5.55362 7 18 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
411 63.238937405050066 -0.358842 2.09549 10 21 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 4 protein clashes; high raw intra Open pose
400 63.985194787302675 -0.439436 -18.6715 7 22 16 0.76 0.20 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 4 protein clashes Open pose
410 68.66217328059764 -0.34096 0.840324 5 15 12 0.57 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 6 protein clashes; high raw intra Open pose
395 69.26328514968043 -0.376439 -5.63133 6 22 17 0.81 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 6 protein clashes Open pose
396 70.03130043465748 -0.369881 -11.2076 3 24 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 8 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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