FAIRMol

OHD_TbNat_97

ID 367

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(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Formula: C39H54O6 | MW: 618.8550000000002

LogP: 8.03020000000001 | TPSA: 104.06000000000002

HBA/HBD: 5/3 | RotB: 5

InChIKey: AQHKWALTXQHZKK-DSIGFLIWSA-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 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Michael acceptor (extended) Metal chelator ×2

Functional group

Carbonyl ×2 Carboxylic acid Ester Alcohol Phenol Enone Ether Alkene ×2 Vinyl

Ring system

Benzene Cyclohexane ×4 Cyclopentane Decalin ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.467799-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK6.385240-
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: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:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611856-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK3.911298-
DOCK_PRIMARY_POSE_ID309-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1-
DOCK_SCORE-12.579800-
DOCK_SCORE_INTER-21.051000-
DOCK_SCORE_INTER_KCAL-5.027947-
DOCK_SCORE_INTER_NORM-0.467799-
DOCK_SCORE_INTRA8.469710-
DOCK_SCORE_INTRA_KCAL2.022956-
DOCK_SCORE_INTRA_NORM0.188216-
DOCK_SCORE_KCAL-3.004635-
DOCK_SCORE_NORM-0.279551-
DOCK_SCORE_RESTR0.001433-
DOCK_SCORE_RESTR_NORM0.000032-
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_FORMULAC39H54O6-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS45.000000-
DOCK_SOURCE_LOGP8.030200-
DOCK_SOURCE_MW618.855000-
DOCK_SOURCE_NAMEOHD_TbNat_97-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA104.060000-
DOCK_STRAIN_DELTA53.232372-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS618.392039448Da
FORMULAC39H54O6-
HBA5-
HBD3-
LOGP8.03020000000001-
MOL_WEIGHT618.8550000000002g/mol
QED_SCORE0.17536240970366604-
ROTATABLE_BONDS5-
TPSA104.06000000000002A^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 32
native pose available
 6.385240004871838 -12.5798 16 0.76 - Best pose
T02 — T02 32 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
309 6.385240004871838 -0.467799 -12.5798 4 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 53.2 Open pose
320 6.437718317383109 -0.518542 -10.0896 5 20 18 0.86 0.20 0.20 0.20 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 60.0 Open pose
311 6.681667662173999 -0.462088 -6.84117 3 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 48.2 Open pose
335 7.517046230977254 -0.49527 -18.6727 4 19 15 0.71 0.20 0.20 0.20 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 41.2 Open pose
319 55.37368192256673 -0.485563 -16.8631 4 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
322 6.120082844954908 -0.505776 -23.4284 4 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.3 Open pose
325 7.328949269209017 -0.532872 -11.4703 5 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 42.0 Open pose
310 53.232835139563846 -0.495206 -21.9365 4 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
307 54.818378736372175 -0.487168 -10.1937 1 19 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
315 55.01988243035188 -0.47243 -7.49712 2 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
333 55.544146988888095 -0.502897 -13.4038 4 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
336 56.010485204029045 -0.449524 -2.76559 5 21 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high raw intra Open pose
323 56.25987470869083 -0.385299 -4.61239 2 14 12 0.57 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
317 56.310903290465056 -0.452675 -11.5812 4 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
327 56.31232387470364 -0.428946 -11.8961 4 20 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
316 56.416739939609556 -0.502861 -14.6999 4 21 17 0.81 0.40 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
308 56.45150555641748 -0.537147 -22.0815 5 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
306 56.463340475882596 -0.437478 -2.26704 3 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high raw intra Open pose
318 56.99377520409041 -0.406414 -3.41708 3 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
329 57.04057624421094 -0.463031 -20.3801 3 20 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
334 57.061448032133995 -0.423156 -13.05 4 19 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
326 57.34469932194697 -0.542039 -8.16763 5 20 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
321 57.355350078410375 -0.450938 -13.6786 4 16 9 0.43 0.20 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
314 57.746416786229105 -0.401003 -9.32438 4 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
305 57.80446477378281 -0.354273 -6.89355 4 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
313 57.923404984517006 -0.476735 -22.5011 3 20 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
330 57.96854351432066 -0.407884 -15.7654 5 16 9 0.43 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
328 58.30786902736398 -0.45485 -11.1721 6 21 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
324 58.37959931629783 -0.5625 -23.8425 5 20 17 0.81 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
332 58.53351314329434 -0.51078 -4.40483 4 21 17 0.81 0.40 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra Open pose
312 58.6531051205649 -0.459925 -11.7287 5 20 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
331 59.405083274917025 -0.414711 -3.37438 3 13 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 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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