Ligand |
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| Ligand Name: N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE | ||
| HET ID: IID | PubChem: 6540267 | |
| DrugBank: DB07973 | ChEMBL: CHEMBL182323 | |
| Canonical SMILES: COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C | ||
| Standard InChI: InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29) | ||
| Molecular Formula: C25H31N3O2 | Mol. Weight: 405.53253 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: False | logP: 4.6296 |
| HBD: 1 | HBA: 5 | TPSA: 46.5 |
| #Bonds: 33 | #Rotatable Bonds: 7 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 89 nM |
| BindingDB | Ki : 89 nM |
| Binding MOAD | Ki : 89 nM |