PDB Entry (6o50) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6o50 | Resolution: 2.35 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31176713 | DOI: 10.1016/j.cbi.2019.06.011 | |
Protein |
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Protein Name: Acetylcholinesterase | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: P22303 (ACES_HUMAN) | Organism: Homo sapiens |
Gene Symbol: ACHE | Gene ID: 43 |
Pocket Descriptors | |
Volume: 305.6 | Depth: 20.2076 |
Hydrophobicity: 0.755556 | Drug Score: 0.0519079 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM | ||
HET ID: EBW | PubChem: 1338 | |
DrugBank: - | ChEMBL: CHEMBL140020 | |
Canonical SMILES: C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C | ||
Standard InChI: InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2 | ||
Molecular Formula: C27H38N2O++ | Mol. Weight: 406.60342 | Heavy Atoms: 30 |
Charge: 2 | Is Chiral: False | logP: 5.3269 |
HBD: 0 | HBA: 1 | TPSA: 17.07 |
#Bonds: 31 | #Rotatable Bonds: 12 | Shape Complexity: 0.37037036 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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