Ligand |
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| Ligand Name: 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine | ||
| HET ID: 95Q | PubChem: 118165243 | |
| DrugBank: - | ChEMBL: CHEMBL4077482 | |
| Canonical SMILES: Clc1ccc(cc1)CCN(C1CCN(CC1)c1[nH]nc(n1)N)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27) | ||
| Molecular Formula: C22H27ClN6 | Mol. Weight: 410.943 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: False | logP: 4.4002 |
| HBD: 2 | HBA: 5 | TPSA: 74.07 |
| #Bonds: 33 | #Rotatable Bonds: 7 | Shape Complexity: 0.36363637 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 163 nM |