Ligand |
||
 | ||
| Ligand Name: (5Z)-7-Oxozeaenol | ||
| Canonical SMILES: Oc1cc(OC)cc(c12)\C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O | ||
| Standard InChI: InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1 | ||
| HET Code: 1FM | PubChem: 9863776 | |
| DrugBank: - | ChEMBL: CHEMBL1077979 | |
| Molecular Formula: C19H22O7 | Mol. Weight: 362.13657 | logP: 1.6002 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 1 | TPSA: 113.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 174 | A | 22.4 | 15.56 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 71 nM |
| BindingDB | IC50 : 5.6 nM , IC50 : 8 nM , IC50 : 80 nM , IC50 : 1300 nM , IC50 : 8.1 nM , IC50 : 9 nM , IC50 : 11 nM |