Ligand |
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| Ligand Name: delta12-prostaglandine J2 | ||
| Canonical SMILES: CCCCC[C@H](O)C\C=C1\[C@@H](C\C=C/CCCC(O)=O)C=CC1=O | ||
| Standard InChI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14-/t16-,17-/m0/s1 | ||
| HET Code: PJ2 | PubChem: 6442342 | |
| DrugBank: - | ChEMBL: CHEMBL1235313 | |
| Molecular Formula: C20H30O4 | Mol. Weight: 334.21442 | logP: 4.2004 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 12 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 146 | A | 77.28 | 3.09 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 420000 nM |