Ligand |
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| Ligand Name: 5-oxo-tricosahexaenoic acid | ||
| Canonical SMILES: CC\C=C/C\C=C\C\C=C/C\C=C\C\C=C\C=C\C(=O)CCCC(O)=O | ||
| Standard InChI: InChI=1S/C23H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-18-21-23(25)26/h3-4,6-7,9-10,12-13,15-17,19H,2,5,8,11,14,18,20-21H2,1H3,(H,25,26)/b4-3-,7-6+,10-9-,13-12+,16-15+,19-17+ | ||
| HET Code: 5OX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H32O3 | Mol. Weight: 356.23514 | logP: 6.118 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 15 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 48.52 | 14.56 | Butadienyl Carbonyl |  |
Binding Affinity |
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