PDB Entry (6o50)

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Visualizer: MichelaNGLo

PDB ID: 6o50 Resolution: 2.35 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31176713 DOI: 10.1016/j.cbi.2019.06.011
Protein
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
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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