Ligand |
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| Ligand Name: 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM | ||
| HET ID: CCE | PubChem: 2551 | |
| DrugBank: DB00411 | ChEMBL: CHEMBL965 | |
| Canonical SMILES: NC(=O)OCC[N+](C)(C)C | ||
| Standard InChI: InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 | ||
| Molecular Formula: C6H15N2O2+ | Mol. Weight: 147.1955 | Heavy Atoms: 10 |
| Charge: 1 | Is Chiral: False | logP: 0.4882 |
| HBD: 1 | HBA: 3 | TPSA: 52.32 |
| #Bonds: 9 | #Rotatable Bonds: 4 | Shape Complexity: 0.8333333 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 7575 nM |
| Binding MOAD | Kd : 7575 nM |