Ligand |
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| Ligand Name: 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE | ||
| HET ID: IIA | PubChem: 6540265 | |
| DrugBank: - | ChEMBL: CHEMBL182746 | |
| Canonical SMILES: Clc1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C | ||
| Standard InChI: InChI=1S/C25H27ClN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31) | ||
| Molecular Formula: C25H27ClN4O2S | Mol. Weight: 483.02548 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: False | logP: 5.9909 |
| HBD: 1 | HBA: 7 | TPSA: 91.54 |
| #Bonds: 37 | #Rotatable Bonds: 7 | 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 |
| Binding MOAD | Ki : 3 nM |