Ligand |
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| Ligand Name: (±)17,18-epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid | ||
| Canonical SMILES: CC[C@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O | ||
| Standard InChI: InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-/t18-,19-/m1/s1 | ||
| HET Code: 7MS | 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 | C | 18.88 | 9.12 | Epoxide |  |
Binding Affinity |
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