PDB Entry (2c5g) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2c5g | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16763558 | DOI: 10.1038/sj.emboj.7601175 | |
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: 835.136 | Depth: 20.6423 |
Hydrophobicity: 0.742105 | Drug Score: 0.823943 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-(TRIMETHYLAMMONIUM)ETHYL THIOL | ||
HET ID: ETM | PubChem: 37851 | |
DrugBank: DB01803 | ChEMBL: CHEMBL136145 | |
Canonical SMILES: SCC[N+](C)(C)C | ||
Standard InChI: InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1 | ||
Molecular Formula: C5H14NS+ | Mol. Weight: 120.23636 | Heavy Atoms: 7 |
Charge: 1 | Is Chiral: False | logP: 0.6224 |
HBD: 1 | HBA: 1 | TPSA: 38.8 |
#Bonds: 6 | #Rotatable Bonds: 2 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
BindingDB | IC50 : 4.400000095367432 nM |