Ligand |
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| Ligand Name: 6-oxooctadecatrienoic acid | ||
| Canonical SMILES: CCCCC\C=C/C\C=C\C=C\C(=O)CCCCC(O)=O | ||
| Standard InChI: InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h6-7,9-11,14H,2-5,8,12-13,15-16H2,1H3,(H,20,21)/b7-6-,10-9+,14-11+ | ||
| HET Code: 6OB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H28O3 | Mol. Weight: 292.20386 | logP: 4.8395 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 13 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | B | 58.38 | 13.46 | Butadienyl Carbonyl |  |
Binding Affinity |
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