Ligand |
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| Ligand Name: (±)19,20-epoxy-4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid | ||
| Canonical SMILES: CC[C@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O | ||
| Standard InChI: InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21-/m1/s1 | ||
| HET Code: 7HW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H32O3 | Mol. Weight: 344.23514 | logP: 5.7601 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 14 | TPSA: 49.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 129 | A | 18.25 | 8.07 | Epoxide |  |
Binding Affinity |
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