FAIRMol

OHD_TbNat_97

ID 3111

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: 618.8549999999998

LogP: 8.030200000000011 | TPSA: 104.06000000000002

HBA/HBD: 5/3 | RotB: 5

InChIKey: AQHKWALTXQHZKK-MEIPBPSPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Cyclohexane 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-0.307074-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.423560-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611693-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.629735-
DOCK_PRIMARY_POSE_ID42340-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:ILE106;A:ILE339;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1-
DOCK_SCORE-13.622700-
DOCK_SCORE_INTER-13.818300-
DOCK_SCORE_INTER_KCAL-3.300446-
DOCK_SCORE_INTER_NORM-0.307074-
DOCK_SCORE_INTRA0.195653-
DOCK_SCORE_INTRA_KCAL0.046731-
DOCK_SCORE_INTRA_NORM0.004348-
DOCK_SCORE_KCAL-3.253727-
DOCK_SCORE_NORM-0.302726-
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_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC39H54O6-
DOCK_SOURCE_HBA6.000000-
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_DELTA41.897095-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
EXACT_MASS618.392039448Da
FORMULAC39H54O6-
HBA5-
HBD3-
LOGP8.030200000000011-
MOL_WEIGHT618.8549999999998g/mol
QED_SCORE0.17536240970366654-
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
T18 T18 dockmulti_91311c650f2e_T18 32
native pose available
 4.423560376133557 -13.6227 10 0.77 - Best 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
253 4.423560376133557 -0.307074 -13.6227 3 13 10 0.77 - - - - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 41.9 Open pose
248 4.839487742048471 -0.295738 -5.72594 3 15 10 0.77 - - - - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 44.3 Open pose
267 4.908156109258782 -0.282637 -14.4271 1 13 10 0.77 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 36.1 Open pose
254 5.137773298867746 -0.312216 -10.8609 2 11 8 0.62 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 39.1 Open pose
238 5.2929014137908545 -0.283572 -15.9437 3 12 9 0.69 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 47.3 Open pose
246 5.315617077972259 -0.314278 -11.8987 1 11 8 0.62 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 41.9 Open pose
262 53.53167077158774 -0.326248 -13.1561 1 10 8 0.62 - - - - no geometry warning; 11 clashes; 4 protein contact clashes Open pose
241 53.750299574536925 -0.295664 -14.3978 5 12 8 0.62 - - - - no geometry warning; 6 clashes; 8 protein contact clashes Open pose
243 53.87085340110676 -0.230353 -11.3497 1 11 9 0.69 - - - - no geometry warning; 12 clashes; 5 protein contact clashes Open pose
258 54.11447707273677 -0.264195 -12.3851 6 15 9 0.69 - - - - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
261 54.17858578940942 -0.233811 -10.2521 3 10 7 0.54 - - - - no geometry warning; 15 clashes; 4 protein contact clashes Open pose
259 54.364406475901355 -0.316671 -17.5149 7 15 8 0.62 - - - - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
266 54.40600146667758 -0.288173 -14.2179 2 13 8 0.62 - - - - no geometry warning; 14 clashes; 5 protein contact clashes Open pose
245 54.736997544612706 -0.269934 -10.2742 2 10 8 0.62 - - - - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
249 54.795455650297306 -0.295979 -15.1941 1 11 9 0.69 - - - - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
250 55.18229439075626 -0.284932 -12.8487 2 15 12 0.92 - - - - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
257 55.49319337024528 -0.279062 -9.6577 3 9 9 0.69 - - - - no geometry warning; 11 clashes; 11 protein contact clashes Open pose
236 54.9940866815936 -0.293583 -9.08549 2 14 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
239 55.43345163335316 -0.319489 -8.99442 4 12 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
263 55.46472665393241 -0.342386 -13.7199 2 14 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
247 55.59896837763494 -0.301232 -13.8997 6 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
256 56.06002851112528 -0.34876 -14.4212 2 13 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
264 56.29710577353646 -0.299666 -13.8363 2 11 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
260 56.75452581044281 -0.293663 -14.3331 3 13 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
265 56.85014283969418 -0.313708 -14.441 2 12 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
237 57.09399006527881 -0.353937 -15.9877 5 13 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
251 57.73439899587282 -0.247293 -6.20983 2 14 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
255 58.42391195706809 -0.454886 -17.4773 5 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
252 58.5049728586604 -0.381854 -11.1133 3 16 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
240 58.64520116158349 -0.388603 -14.9178 4 14 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
244 59.116973401929634 -0.382902 -14.2907 4 16 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
242 59.26080927162589 -0.393398 -11.9648 4 15 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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