PDB Entry (6pv7)

Download

Visualizer: MichelaNGLo

PDB ID: 6pv7 Resolution: 3.34 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31488329 DOI: 10.1016/j.neuron.2019.07.030
Protein
Protein Name: Neuronal acetylcholine receptor subunit alpha-3
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: P32297 (ACHA3_HUMAN) Organism: Homo sapiens
Gene Symbol: CHRNA3 Gene ID: 1136
Pocket Descriptors
Volume: 71.424 Depth: 24.8047
Hydrophobicity: 0.672727 Drug Score: 0.0158673
Pocket Similarity: Calculate
Ligand
Ligand Name:   (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE
HET ID:   NCT PubChem:   89594
DrugBank:   DB00184 ChEMBL:   CHEMBL3
Canonical SMILES:   CN1CCC[C@H]1c1cccnc1
Standard InChI:   InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
Molecular Formula:   C10H14N2 Mol. Weight:   162.23157 Heavy Atoms:   12
Charge:   0 Is Chiral:   True logP:   1.7862
HBD:   0 HBA:   2 TPSA:   16.13
#Bonds:   14 #Rotatable Bonds:   1 Shape Complexity:   0.5
Stereocomplexity:   0.1 Ligand Type:   Small Molecule
Binding Affinity
-