Ligand |
||
 | ||
| Ligand Name: 4,7-DIOXOSEBACIC ACID | ||
| Canonical SMILES: OC(=O)CCC(=O)CCC(=O)CCC(O)=O | ||
| Standard InChI: InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16) | ||
| HET Code: DSB | PubChem: 1698 | |
| DrugBank: DB04560 | ChEMBL: CHEMBL1232365 | |
| Molecular Formula: C10H14O6 | Mol. Weight: 230.07904 | logP: 0.6344 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 108.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 246 | A | 12.07 | 2.29 | Ketone |  |
| Imine Condensation | LYS 194 | A | 16.24 | 6.5 | Ketone | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 39000 nM |