Ligand |
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| Ligand Name: parthenolide | ||
| Canonical SMILES: C1C/C=C(/C)CC[C@@H](C(C(O2)=O)=C)[C@H]2[C@H](O3)[C@]13C | ||
| Standard InChI: InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15-/m0/s1 | ||
| HET Code: M4Y | PubChem: 5420807 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H20O3 | Mol. Weight: 248.14125 | logP: 2.762 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 0 | TPSA: 38.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 169 | A | 27.28 | 11.97 | Vinyl Carbonyl |  |
Binding Affinity |
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