Ligand |
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| Ligand Name: 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid | ||
| Canonical SMILES: OC(=O)c1cccc(n1)-c1cnc(o1)C(=O)CCCCCCc1ccccc1 | ||
| Standard InChI: InChI=1S/C22H22N2O4/c25-19(14-7-2-1-4-9-16-10-5-3-6-11-16)21-23-15-20(28-21)17-12-8-13-18(24-17)22(26)27/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,26,27) | ||
| HET Code: F2C | PubChem: 16110715 | |
| DrugBank: - | ChEMBL: CHEMBL219942 | |
| Molecular Formula: C22H22N2O4 | Mol. Weight: 378.15796 | logP: 4.8107 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 93.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 241 | A | 11.29 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 20 nM |
| BindingDB | Ki : 14.5 nM , IC50 : 100 nM , Ki : 10.3 nM , Ki : 26 nM , Ki : 20 nM , Ki : 10.4 nM |