PDB Entry (6oik) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6oik | Resolution: 3.6 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31073061 | DOI: 10.1126/science.aaw5188 | |
Protein |
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Protein Name: Muscarinic acetylcholine receptor M2 | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: P08172 (ACM2_HUMAN) | Organism: Homo sapiens |
Gene Symbol: CHRM2 | Gene ID: 1129 |
Pocket Descriptors | |
Volume: 439.808 | Depth: 34.1865 |
Hydrophobicity: 0.72679 | Drug Score: 0.0156505 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium | ||
HET ID: IXO | PubChem: 10104167 | |
DrugBank: - | ChEMBL: CHEMBL3121473 | |
Canonical SMILES: C[N+](CC#CCOC1=NOCC1)(C)C | ||
Standard InChI: InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1 | ||
Molecular Formula: C10H17N2O2+ | Mol. Weight: 197.25418 | Heavy Atoms: 14 |
Charge: 1 | Is Chiral: False | logP: -0.118 |
HBD: 0 | HBA: 3 | TPSA: 30.82 |
#Bonds: 14 | #Rotatable Bonds: 3 | Shape Complexity: 0.875 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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