Ligand |
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| Ligand Name: 6-oxo-tetracosahexaenoic acid | ||
| Canonical SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\C=C\C(=O)CCCCC(O)=O | ||
| Standard InChI: InChI=1S/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h3-4,6-7,9-10,12-13,15-17,20H,2,5,8,11,14,18-19,21-22H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12-,16-15+,20-17+ | ||
| HET Code: 66B | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H34O3 | Mol. Weight: 370.2508 | logP: 6.5081 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 16 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 57.93 | 14.03 | Butadienyl Carbonyl |  |
Binding Affinity |
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