Ligand |
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| Ligand Name: PROSTAGLANDIN A1 | ||
| Canonical SMILES: CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O | ||
| Standard InChI: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 | ||
| HET Code: RPG | PubChem: 5281912 | |
| DrugBank: - | ChEMBL: CHEMBL1084644 | |
| Molecular Formula: C20H32O4 | Mol. Weight: 336.23007 | logP: 4.2803 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 13 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 566 | A | 21.31 | 14.32 | Vinyl Carbonyl |  |
Binding Affinity |
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