Ligand |
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| Ligand Name: 5-fluorolevulinic acid | ||
| Canonical SMILES: OC(=O)CCC(=O)CF | ||
| Standard InChI: InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9) | ||
| HET Code: LAF | PubChem: 131153 | |
| DrugBank: DB02828 | ChEMBL: CHEMBL1233952 | |
| Molecular Formula: C5H7FO3 | Mol. Weight: 134.03792 | logP: 0.3898 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 205 | A | 11.95 | 2.73 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 900000 nM |