Ligand |
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| Ligand Name: NOVOLACTONE | ||
| Canonical SMILES: C1C=C(C=C)[C@H](C)[C@@H]([C@H]1[C@]23C)C[C@@H](O)[C@@]2(O)[C@]4(C)[C@H](CC3)OC4=O | ||
| Standard InChI: InChI=1S/C20H28O4/c1-5-12-6-7-14-13(11(12)2)10-15(21)20(23)18(14,3)9-8-16-19(20,4)17(22)24-16/h5-6,11,13-16,21,23H,1,7-10H2,2-4H3/t11-,13-,14-,15+,16-,18+,19+,20-/m0/s1 | ||
| HET Code: 3UM | PubChem: 146680908 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H28O4 | Mol. Weight: 332.19876 | logP: 2.5985 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 66.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | GLU 444 | A | 25.28 | 7.65 | Beta-Lactone |  |
Binding Affinity |
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