PDB Entry (2xnu) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 2xnu | Resolution: 2.55 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21920761 | DOI: 10.1016/j.bmc.2011.08.028 | |
Protein |
|
Protein Name: Soluble acetylcholine receptor | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: Q8WSF8 (Q8WSF8_APLCA) | Organism: Aplysia californica |
Gene Symbol: - | Gene ID: 100533247 |
Pocket Descriptors | |
Volume: 113.536 | Depth: 16.105 |
Hydrophobicity: 0.692308 | Drug Score: 0.146077 |
Pocket Similarity: Calculate |
Ligand |
||
Ligand Name: 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE | ||
HET ID: VU3 | PubChem: 5013705 | |
DrugBank: - | ChEMBL: CHEMBL1831032 | |
Canonical SMILES: c1ccc(cc1)C1CCN(CC1)CCc1cc2c([nH]1)cccc2 | ||
Standard InChI: InChI=1S/C21H24N2/c1-2-6-17(7-3-1)18-10-13-23(14-11-18)15-12-20-16-19-8-4-5-9-21(19)22-20/h1-9,16,18,22H,10-15H2 | ||
Molecular Formula: C21H24N2 | Mol. Weight: 304.42865 | Heavy Atoms: 23 |
Charge: 0 | Is Chiral: False | logP: 4.5279 |
HBD: 1 | HBA: 1 | TPSA: 19.03 |
#Bonds: 27 | #Rotatable Bonds: 4 | Shape Complexity: 0.33333334 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
||
- |