Ligand |
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| Ligand Name: N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide | ||
| HET ID: 4K6 | PubChem: 46978227 | |
| DrugBank: - | ChEMBL: CHEMBL3423033 | |
| Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCc1[nH]c2c(n1)cc(c(c2)C)C | ||
| Standard InChI: InChI=1S/C20H20N6O/c1-13-9-17-18(10-14(13)2)25-19(24-17)7-8-21-20(27)15-3-5-16(6-4-15)26-11-22-23-12-26/h3-6,9-12H,7-8H2,1-2H3,(H,21,27)(H,24,25) | ||
| Molecular Formula: C20H20N6O | Mol. Weight: 360.4124 | Heavy Atoms: 27 |
| Charge: 0 | Is Chiral: False | logP: 3.1238 |
| HBD: 2 | HBA: 6 | TPSA: 88.49 |
| #Bonds: 31 | #Rotatable Bonds: 6 | Shape Complexity: 0.2 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Ki : 9000 nM |
| Binding MOAD | Ki : 9000 nM |