Ligand |
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| Ligand Name: 14,15-EET | ||
| Canonical SMILES: CCCCC[C@H]1O[C@@H]1C\C=C/C\C=C\C\C=C/CCCC(O)=O | ||
| Standard InChI: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7-,13-10-/t18-,19-/m1/s1 | ||
| HET Code: EET | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H32O3 | Mol. Weight: 320.23514 | logP: 5.4279 |
| 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 | 18.11 | 9.28 | Epoxide |  |
Binding Affinity |
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