Ligand |
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| Ligand Name: 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE | ||
| HET ID: ME4 | PubChem: 11237163 | |
| DrugBank: - | ChEMBL: CHEMBL398380 | |
| Canonical SMILES: O=C(c1ccc(cc1)n1ccccc1=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)[nH]cc2Cl | ||
| Standard InChI: InChI=1S/C27H25ClN4O3/c28-21-16-29-24-15-18(10-13-20(21)24)27(35)31-23-6-2-1-5-22(23)30-26(34)17-8-11-19(12-9-17)32-14-4-3-7-25(32)33/h3-4,7-16,22-23,29H,1-2,5-6H2,(H,30,34)(H,31,35)/t22-,23+/m0/s1 | ||
| Molecular Formula: C27H25ClN4O3 | Mol. Weight: 488.9654 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 5.225 |
| HBD: 3 | HBA: 6 | TPSA: 95.99 |
| #Bonds: 42 | #Rotatable Bonds: 7 | Shape Complexity: 0.22222222 |
| Stereocomplexity: 0.074074075 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.6700000166893005 nM |
| BindingDB | Ki : 0.6700000166893005 nM |
| Binding MOAD | Ki : 0.6700000166893005 nM |