PDB Entry (6ntn) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6ntn | Resolution: 2.7 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: 541.632 | Depth: 29.5711 |
Hydrophobicity: 0.707042 | Drug Score: 0.0664652 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM | ||
HET ID: HI6 | PubChem: 135590423 | |
DrugBank: - | ChEMBL: CHEMBL385181 | |
Canonical SMILES: O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N | ||
Standard InChI: InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2 | ||
Molecular Formula: C14H16N4O3++ | Mol. Weight: 288.30185 | Heavy Atoms: 21 |
Charge: 2 | Is Chiral: False | logP: 0.5007 |
HBD: 2 | HBA: 5 | TPSA: 92.67 |
#Bonds: 22 | #Rotatable Bonds: 6 | Shape Complexity: 0.14285715 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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