Ligand |
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| Ligand Name: 15-deoxy-delta12,14-prostaglandin J2 | ||
| Canonical SMILES: CCCCC\C=C\C=C1/[C@@H](C\C=C\CCCC(O)=O)C=CC1=O | ||
| Standard InChI: InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13+/t17-/m0/s1 | ||
| HET Code: PTG | PubChem: 12068863 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H28O3 | Mol. Weight: 316.20386 | logP: 5.0056 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 11 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 70.43 | 14.2 | Vinyl Carbonyl |  |
Binding Affinity |
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