Ligand Download |
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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 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Acetylcholinesterase | P21836 (ACES_MOUSE) | Mus musculus | 2XUD | Ki : 460.0 nM, Ki : 3500.0 nM, Ki : 1000.0 nM | BindingDB | SHOW |
Acetylcholinesterase | P04058 (ACES_TETCF) | Tetronarce californica | 5E4J | IC50 : 1063.0 nM | BindingDB | SHOW |
Acetylcholinesterase | P04058 (ACES_TETCF) | Tetronarce californica | 5E2I | IC50 : 1063.0 nM | BindingDB | SHOW |