FAIRMol

OHD_TbNat_130

ID 3428

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-NIAQBBKHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Spirocycle 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-0.211800-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.651061-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611583-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK4.876788-
DOCK_PRIMARY_POSE_ID47362-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG472;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;A:THR463-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCORE-13.598000-
DOCK_SCORE_INTER-11.013600-
DOCK_SCORE_INTER_KCAL-2.630554-
DOCK_SCORE_INTER_NORM-0.211800-
DOCK_SCORE_INTRA-2.584400-
DOCK_SCORE_INTRA_KCAL-0.617274-
DOCK_SCORE_INTRA_NORM-0.049700-
DOCK_SCORE_KCAL-3.247828-
DOCK_SCORE_NORM-0.261500-
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_T20_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_DELTA41.571209-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
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
T20 T20 dockmulti_91311c650f2e_T20 32
native pose available
 6.651060983070639 -13.598 6 0.75 - Best pose
T20 — T20 32 poses · report dockmulti_91311c650f2e_T20
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
397 6.651060983070639 -0.2118 -13.598 8 15 6 0.75 0.50 1.00 1.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 41.6 Open pose
388 8.015236162445436 -0.273642 -16.9659 8 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 53.2 Open pose
370 8.123163311205019 -0.269662 -22.0451 4 14 8 1.00 0.00 0.00 0.00 - no geometry warning; 20 clashes; 4 protein contact clashes; high strain Δ 61.9 Open pose
381 55.66609635915344 -0.264149 -14.4732 5 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
398 55.87037034067967 -0.248658 -9.17437 9 12 7 0.88 1.00 1.00 1.00 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
379 55.94294668931673 -0.16685 2.26929 1 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
386 55.9878945563469 -0.309368 -14.4867 5 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 20 clashes; 7 protein contact clashes Open pose
393 56.31023268038176 -0.239581 -15.1702 8 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
371 54.86074722934965 -0.288319 -10.1416 3 13 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
396 56.59010958737135 -0.372367 -14.3125 7 14 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
369 56.74709356539226 -0.177212 -8.69085 4 8 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
385 56.76135573401575 -0.265507 -18.3004 5 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
380 56.849249688298066 -0.324954 -13.1687 3 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
382 56.90300043301456 -0.34828 -10.5005 8 12 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
394 57.12775956724725 -0.22977 -7.72975 8 15 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
375 57.80498432259214 -0.235493 -12.3787 2 10 7 0.88 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
395 58.04696592707476 -0.289849 -13.5863 9 13 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
377 58.22493611567651 -0.272932 -14.3982 6 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
383 58.23974222306978 -0.377131 -25.5872 10 15 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
391 58.63252470932469 -0.347364 -14.5511 8 14 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
368 58.75838935879659 -0.42943 -13.5314 5 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
373 58.81389067326939 -0.282887 -11.3578 7 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
376 59.25545978259221 -0.274265 -23.5946 8 14 7 0.88 1.00 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
390 59.26100785663081 -0.271142 -12.7631 7 11 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
392 59.62088870135889 -0.235974 -10.4961 6 13 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
374 59.6273439580146 -0.299519 -25.691 8 8 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
372 60.505981047068225 -0.291085 -14.0584 6 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 3 protein clashes Open pose
384 60.70467247721639 -0.282498 -16.0594 11 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 25 clashes; 2 protein clashes Open pose
367 61.17866714598758 -0.231204 -13.2535 7 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 5 protein clashes Open pose
387 61.57298943125554 -0.241814 -19.1277 6 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 23 clashes; 2 protein clashes Open pose
389 61.664679519180055 -0.270784 -6.2103 7 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 3 protein clashes Open pose
378 64.47176171164924 -0.296019 -13.6764 8 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 6 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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