Ligand |
||
 | ||
| Ligand Name: 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE | ||
| HET ID: ME5 | PubChem: 9954980 | |
| DrugBank: DB08174 | ChEMBL: CHEMBL233992 | |
| Canonical SMILES: Clc1ccc(s1)C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1 | ||
| Molecular Formula: C22H20ClN3O3S | Mol. Weight: 441.9305 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: True | logP: 4.4151 |
| HBD: 2 | HBA: 7 | TPSA: 108.44 |
| #Bonds: 35 | #Rotatable Bonds: 7 | Shape Complexity: 0.22727273 |
| Stereocomplexity: 0.09090909 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.4300000071525574 nM |
| BindingDB | Ki : 0.4300000071525574 nM |
| Binding MOAD | Ki : 0.4300000071525574 nM |