Ligand |
||
 | ||
| Ligand Name: 1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid | ||
| HET ID: L6P | PubChem: 139592513 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: N#Cc1ccc(cc1C1CC1)CC(=O)NC1(CCCCC1)C(=O)O | ||
| Standard InChI: InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24) | ||
| Molecular Formula: C19H22N2O3 | Mol. Weight: 326.3896 | Heavy Atoms: 24 |
| Charge: 0 | Is Chiral: False | logP: 3.27278 |
| HBD: 2 | HBA: 5 | TPSA: 90.19 |
| #Bonds: 26 | #Rotatable Bonds: 6 | Shape Complexity: 0.5555556 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| Binding MOAD | IC50 : 18 nM |