PDB Entry (6nth) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6nth | Resolution: 2.42 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
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: 361.408 | Depth: 21.9013 |
Hydrophobicity: 0.737864 | Drug Score: 0.00634846 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate | ||
HET ID: L0S | PubChem: 146672926 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CCN(CC)C(=NP(=O)(C)OC)C | ||
Standard InChI: InChI=1S/C8H19N2O2P/c1-6-10(7-2)8(3)9-13(5,11)12-4/h6-7H2,1-5H3 | ||
Molecular Formula: C8H19N2O2P | Mol. Weight: 206.22243 | Heavy Atoms: 13 |
Charge: 0 | Is Chiral: False | logP: 2.2159 |
HBD: 0 | HBA: 4 | TPSA: 51.71 |
#Bonds: 12 | #Rotatable Bonds: 5 | Shape Complexity: 0.875 |
Stereocomplexity: 0.125 | Ligand Type: Small Molecule |
Binding Affinity |
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