Ligand |
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| Ligand Name: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid | ||
| HET ID: YC8 | PubChem: 64394751 | |
| DrugBank: - | ChEMBL: CHEMBL3774845 | |
| Canonical SMILES: O=C(Nc1cnccc1C(=O)O)CCCc1ccccc1 | ||
| Standard InChI: InChI=1S/C16H16N2O3/c19-15(8-4-7-12-5-2-1-3-6-12)18-14-11-17-10-9-13(14)16(20)21/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)(H,20,21) | ||
| Molecular Formula: C16H16N2O3 | Mol. Weight: 284.30984 | Heavy Atoms: 21 |
| Charge: 0 | Is Chiral: False | logP: 2.8142 |
| HBD: 2 | HBA: 5 | TPSA: 79.29 |
| #Bonds: 22 | #Rotatable Bonds: 7 | Shape Complexity: 0.1875 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 251 nM |
| Binding MOAD | IC50 : 250.99998474121094 nM |