Ligand |
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| Ligand Name: trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium | ||
| HET ID: AAI | PubChem: 9925908 | |
| DrugBank: DB07330 | ChEMBL: CHEMBL452800 | |
| Canonical SMILES: CCCN1CCC(CC1)c1nc2c([nH]1)c(ccc2)C(=O)N | ||
| Standard InChI: InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19) | ||
| Molecular Formula: C16H22N4O | Mol. Weight: 286.37207 | Heavy Atoms: 21 |
| Charge: 0 | Is Chiral: False | logP: 2.8894 |
| HBD: 2 | HBA: 4 | TPSA: 75.01 |
| #Bonds: 24 | #Rotatable Bonds: 4 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 8 nM |
| BindingDB | Ki : 8 nM, EC50 : 3 nM |