Ligand |
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| Ligand Name: Dimethyl fumarate | ||
| Canonical SMILES: COC(=O)/C=C/C(=O)OC | ||
| Standard InChI: InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+ | ||
| HET Code: 9HB | PubChem: 637568 | |
| DrugBank: DB08908 | ChEMBL: CHEMBL2107333 | |
| Molecular Formula: C6H8O4 | Mol. Weight: 144.04225 | logP: -0.1114 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 52.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 599 | A | 62.39 | 11.93 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 225000 nM |