FAIRMol

OHD_TbNat_130

ID 3047

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (61)
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-RDJVUCKISA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Epoxide 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-0.256723-
DOCK_BASE_INTER_RANK-0.195156-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK6.972132-
DOCK_FINAL_RANK7.209212-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610732-
DOCK_MAX_CLASH_OVERLAP0.727924-
DOCK_POSE_COUNT29-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK5.081508-
DOCK_PRE_RANK4.468716-
DOCK_PRIMARY_POSE_ID34840-
DOCK_PRIMARY_POSE_ID42384-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:SER87;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:ILE106;A:ILE339;A:MET113;A:SER109;A:THR117;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)OC1CC(C(=O)OC3OCCCC3OC3CCCCO3)CCC1C21CO1-
DOCK_SCORE-17.442400-
DOCK_SCORE-8.855110-
DOCK_SCORE_INTER-13.349600-
DOCK_SCORE_INTER-10.148100-
DOCK_SCORE_INTER_KCAL-3.188499-
DOCK_SCORE_INTER_KCAL-2.423833-
DOCK_SCORE_INTER_NORM-0.256723-
DOCK_SCORE_INTER_NORM-0.195156-
DOCK_SCORE_INTRA-4.092770-
DOCK_SCORE_INTRA1.292990-
DOCK_SCORE_INTRA_KCAL-0.977542-
DOCK_SCORE_INTRA_KCAL0.308825-
DOCK_SCORE_INTRA_NORM-0.078707-
DOCK_SCORE_INTRA_NORM0.024865-
DOCK_SCORE_KCAL-4.166047-
DOCK_SCORE_KCAL-2.115008-
DOCK_SCORE_NORM-0.335430-
DOCK_SCORE_NORM-0.170291-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC36H48O16-
DOCK_SOURCE_FORMULAC36H48O16-
DOCK_SOURCE_HBA16.000000-
DOCK_SOURCE_HBA16.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_LOGP-0.856700-
DOCK_SOURCE_LOGP-0.856700-
DOCK_SOURCE_MW736.764000-
DOCK_SOURCE_MW736.764000-
DOCK_SOURCE_NAMEOHD_TbNat_130-
DOCK_SOURCE_NAMEOHD_TbNat_130-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA232.660000-
DOCK_SOURCE_TPSA232.660000-
DOCK_STRAIN_DELTA43.510392-
DOCK_STRAIN_DELTA57.674925-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT18-
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
T16 T16 dockmulti_91311c650f2e_T16 29
native pose available
 6.9721319050429695 -17.4424 11 0.92 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 32
native pose available
 7.209211835491099 -8.85511 9 0.69 - Best pose
T16 — T16 29 poses · report dockmulti_91311c650f2e_T16
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
199 6.9721319050429695 -0.256723 -17.4424 8 14 11 0.92 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 43.5 Open pose
194 7.887915322669828 -0.248145 -14.8078 2 14 8 0.67 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 62.5 Open pose
201 8.635014115846241 -0.28001 -23.5838 5 12 9 0.75 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 69.2 Open pose
202 56.08029343742136 -0.375613 -8.67371 7 17 8 0.67 - - - - no geometry warning; 17 clashes; 10 protein contact clashes; high raw intra Open pose
211 56.312020853979284 -0.241685 -0.188122 3 15 8 0.67 - - - - no geometry warning; 18 clashes; 9 protein contact clashes; high raw intra Open pose
213 56.774520128227614 -0.327037 -21.1733 9 13 9 0.75 - - - - no geometry warning; 20 clashes; 10 protein contact clashes Open pose
215 56.77963816480555 -0.319537 -13.4046 7 16 10 0.83 - - - - no geometry warning; 20 clashes; 10 protein contact clashes Open pose
196 56.88956855224727 -0.392762 -28.0453 8 14 9 0.75 - - - - no geometry warning; 18 clashes; 12 protein contact clashes Open pose
198 57.685192185497186 -0.369266 -19.9513 11 15 7 0.58 - - - - no geometry warning; 22 clashes; 12 protein contact clashes Open pose
195 56.762108612558315 -0.334104 -19.4037 9 15 9 0.75 - - - - yes excluded; hard geometry fail; 1 severe clash; 11 protein contact clashes Open pose
212 57.18763128291262 -0.184906 -7.36061 2 10 5 0.42 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
204 57.60440080979279 -0.192986 -3.46874 3 9 5 0.42 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
209 57.836852138560076 -0.289442 -12.3556 5 15 10 0.83 - - - - yes excluded; geometry warning; 22 clashes; 1 protein clash Open pose
205 58.31074579671323 -0.271822 -17.7319 5 16 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
214 58.33535371448205 -0.312418 -13.96 8 16 11 0.92 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
220 58.693393958346604 -0.392629 -12.1266 8 14 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
203 58.93556420001797 -0.389386 -26.0402 8 15 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
197 59.46078078934582 -0.258166 -8.15482 4 12 7 0.58 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
192 59.592119839242145 -0.365478 -19.2228 7 15 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
206 59.62024629982564 -0.45353 -12.4493 9 14 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high raw intra Open pose
219 60.28703304204302 -0.333837 -10.4761 6 14 7 0.58 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
200 60.36795791469859 -0.33542 -0.540577 6 16 9 0.75 - - - - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high normalized intra Open pose
218 60.393746327749554 -0.298524 -12.0383 4 17 7 0.58 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
208 60.726190367033695 -0.263021 -25.5331 11 17 10 0.83 - - - - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
193 60.79378728167939 -0.281704 -13.189 4 16 7 0.58 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
217 61.90959600150663 -0.341938 -17.5522 9 17 9 0.75 - - - - yes excluded; geometry warning; 20 clashes; 4 protein clashes Open pose
216 62.18128844692616 -0.404138 -19.461 7 16 10 0.83 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
207 62.51658099761144 -0.247821 -12.6442 5 13 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 4 protein clashes Open pose
210 62.823582837327145 -0.265972 -19.746 8 12 8 0.67 - - - - yes excluded; geometry warning; 20 clashes; 3 protein clashes Open pose
T18 — T18 32 poses · report dockmulti_91311c650f2e_T18
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
297 7.209211835491099 -0.195156 -8.85511 6 10 9 0.69 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 57.7 Open pose
290 7.506933222957909 -0.236073 -17.9477 5 12 7 0.54 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 52.8 Open pose
294 7.696876773300794 -0.292224 -19.6104 7 16 11 0.85 - - - - no geometry warning; 19 clashes; 5 protein contact clashes; high strain Δ 51.8 Open pose
321 55.61539314998887 -0.240603 -8.24915 8 16 6 0.46 - - - - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
296 55.8881730493306 -0.275847 -14.7951 7 15 9 0.69 - - - - no geometry warning; 18 clashes; 8 protein contact clashes Open pose
319 55.90583818539341 -0.246221 -13.7877 4 11 9 0.69 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
313 56.00917804833882 -0.216778 -9.73627 3 14 9 0.69 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
306 56.11750962813012 -0.248471 -22.5589 9 17 9 0.69 - - - - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
302 56.14429926613575 -0.230545 7.0026 8 10 7 0.54 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high raw intra Open pose
305 56.23334881096826 -0.362131 -12.9521 7 13 10 0.77 - - - - no geometry warning; 16 clashes; 11 protein contact clashes Open pose
312 56.30715649887384 -0.225119 -15.1678 7 11 6 0.46 - - - - no geometry warning; 19 clashes; 9 protein contact clashes Open pose
314 56.305359414066466 -0.27672 -11.3747 5 11 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
303 56.406622575346375 -0.228201 -14.1378 5 10 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
318 56.72664361366574 -0.268602 -14.9893 8 9 5 0.38 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
316 56.737571618556714 -0.262695 -10.9297 5 14 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
298 57.2467555211845 -0.223027 -17.4684 6 15 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
292 57.27430736657773 -0.311465 -25.3076 9 16 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
291 57.307188608127134 -0.226195 -20.248 1 11 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
308 57.53230175191836 -0.191578 -19.3003 1 13 12 0.92 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
310 57.539567259699226 -0.244577 -8.18397 4 11 8 0.62 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
309 57.65147001635165 -0.212511 -9.30339 5 7 7 0.54 - - - - yes excluded; geometry warning; 23 clashes; 1 protein clash Open pose
311 57.65187196710947 -0.182767 -9.88364 5 10 10 0.77 - - - - yes excluded; geometry warning; 23 clashes; 1 protein clash Open pose
299 58.09010562686003 -0.233295 -19.6953 4 12 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
320 58.13748183780514 -0.279722 -15.7852 7 10 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
301 58.39748286080235 -0.292668 -15.2761 4 15 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
315 58.40903637082947 -0.180028 -10.6836 6 18 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
300 58.80084047949504 -0.396565 -13.2987 6 15 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
293 58.820270469184706 -0.202878 -15.5304 9 13 9 0.69 - - - - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
295 59.07008496572594 -0.213861 -12.7615 6 12 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
317 59.77430331346183 -0.321419 -3.35503 8 11 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
304 60.759270471741075 -0.33284 -17.9138 7 15 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
307 62.809454607073654 -0.332337 -16.7813 7 17 10 0.77 - - - - yes excluded; geometry warning; 24 clashes; 4 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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