Ligand |
||
 | ||
| Ligand Name: E6201 | ||
| Canonical SMILES: CNc(c1)cc(O)c(c12)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C\C=C\2 | ||
| Standard InChI: InChI=1S/C20H25NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,7-12,15,19,21-22,24-25H,6H2,1-3H3/b5-4+,8-7-/t11-,12+,15+,19+/m1/s1 | ||
| HET Code: E62 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H25NO6 | Mol. Weight: 375.16818 | logP: 1.8793 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 1 | TPSA: 116.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 207 | A | 25.57 | 14.66 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |