Ligand |
||
 | ||
| Ligand Name: 15-oxo-eicosatetraenoic acid | ||
| Canonical SMILES: CCCCCC(=O)\C=C\C=C/C\C=C\C\C=C\CCCC(O)=O | ||
| Standard InChI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4+,10-8+,11-9-,17-14+ | ||
| HET Code: OCR | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H30O3 | Mol. Weight: 318.21948 | logP: 5.3957 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 14 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 58.8 | 14.91 | Butadienyl Carbonyl |  |
Binding Affinity |
||
- |