PDB Entry (5e4j) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5e4j | Resolution: 2.54 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26990888 | DOI: 10.1002/pro.2923 | |
Protein |
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Protein Name: Acetylcholinesterase | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: P04058 (ACES_TETCF) | Organism: Tetronarce californica |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 777.6 | Depth: 20.9187 |
Hydrophobicity: 0.733333 | Drug Score: 0.775077 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: DECAMETHONIUM ION | ||
HET ID: DME | PubChem: 2968 | |
DrugBank: DB01245 | ChEMBL: CHEMBL1190 | |
Canonical SMILES: C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C | ||
Standard InChI: InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 | ||
Molecular Formula: C16H38N2++ | Mol. Weight: 258.48633 | Heavy Atoms: 18 |
Charge: 2 | Is Chiral: False | logP: 3.5196 |
HBD: 0 | HBA: 0 | TPSA: 0.0 |
#Bonds: 17 | #Rotatable Bonds: 11 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
BindingDB | IC50 : 1063 nM |