Ligand |
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| Ligand Name: (±)14,15-epoxy-5Z,8Z,11Z,17Z-eicosatetraenoic acid | ||
| Canonical SMILES: CC\C=C/C[C@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC(O)=O | ||
| Standard InChI: InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10-/t18-,19-/m1/s1 | ||
| HET Code: 7LE | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H30O3 | Mol. Weight: 318.21948 | logP: 5.2039 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 13 | TPSA: 49.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 129 | A | 17.88 | 9.31 | Epoxide |  |
Binding Affinity |
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