PDB Entry (2xnu)

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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
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