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
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