Ligand |
||
 | ||
| Ligand Name: PIRONETIN | ||
| Canonical SMILES: CC[C@@H]1CCC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C | ||
| Standard InChI: InChI=1S/C19H34O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,13-17,19-20H,7,9-12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1 | ||
| HET Code: X3H | PubChem: 101054774 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H34O4 | Mol. Weight: 326.2457 | logP: 3.7226 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 55.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 316 | C | 43.27 | 13.76 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |