FAIRMol

TC179

ID 3183

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)c1ncc(-c2ccccc2)o1

Formula: C29H35NO3 | MW: 445.60300000000024

LogP: 6.464200000000006 | TPSA: 63.33

HBA/HBD: 4/1 | RotB: 3

InChIKey: LGADUEXBJBBPGK-YNUKKCMDSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Alkene Clear highlight

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic

Functional group

Carbonyl Ketone Alcohol Alkene

Ring system

Benzene Oxazole Cyclohexane ×2 Cyclopentane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.639268-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK6.095802-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614371-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK5.653869-
DOCK_PRIMARY_POSE_ID43242-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=C(c1ncc(-c2ccccc2)o1)C1CCC2C1CCC1C3CCCCC3=CCC12-
DOCK_SCORE-19.113700-
DOCK_SCORE_INTER-21.095800-
DOCK_SCORE_INTER_KCAL-5.038647-
DOCK_SCORE_INTER_NORM-0.639268-
DOCK_SCORE_INTRA1.982150-
DOCK_SCORE_INTRA_KCAL0.473429-
DOCK_SCORE_INTRA_NORM0.060065-
DOCK_SCORE_KCAL-4.565231-
DOCK_SCORE_NORM-0.579203-
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_FORMULAC29H35NO3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP6.464200-
DOCK_SOURCE_MW445.603000-
DOCK_SOURCE_NAMETC179-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA63.330000-
DOCK_STRAIN_DELTA19.365553-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
EXACT_MASS445.26169398Da
FORMULAC29H35NO3-
HBA4-
HBD1-
LOGP6.464200000000006-
MOL_WEIGHT445.60300000000024g/mol
QED_SCORE0.434663691320606-
ROTATABLE_BONDS3-
TPSA63.33A^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 4
native pose available
 6.095801712653001 -19.1137 10 0.77 - Best pose
T18 — T18 4 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
1155 6.095801712653001 -0.639268 -19.1137 3 15 10 0.77 - - - - no geometry warning; 11 clashes; 13 protein contact clashes; moderate strain Δ 19.4 Open pose
1157 4.059593795902088 -0.414953 -12.3007 1 9 7 0.54 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 18.2 Open pose
1156 5.289714489649472 -0.449264 -14.5824 4 8 6 0.46 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 15.5 Open pose
1154 55.273143895646484 -0.477242 -8.80412 2 13 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash 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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