Ligand |
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| Ligand Name: 5-HYDROXYLAEVULINIC ACID | ||
| Canonical SMILES: OCC(=O)CCC(O)=O | ||
| Standard InChI: InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9) | ||
| HET Code: SHO | PubChem: 10080438 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H8O4 | Mol. Weight: 132.04225 | logP: -0.5874 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 263 | A | 13.6 | 4.22 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 250000 nM |
| Binding MOAD | Ki : 250000 nM |