Ligand |
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| Ligand Name: 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE | ||
| HET ID: IIE | PubChem: 6540268 | |
| DrugBank: DB07974 | ChEMBL: CHEMBL368238 | |
| Canonical SMILES: Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C | ||
| Standard InChI: InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32) | ||
| Molecular Formula: C25H29ClN4O2 | Mol. Weight: 452.97635 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: False | logP: 4.9378 |
| HBD: 2 | HBA: 6 | TPSA: 66.37 |
| #Bonds: 35 | #Rotatable Bonds: 8 | Shape Complexity: 0.36 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 3 nM |
| BindingDB | Ki : 3 nM |