Ligand |
||
 | ||
| Ligand Name: Diisopropyl fluorophosphate | ||
| Canonical SMILES: CC(C)OP(F)(=O)OC(C)C | ||
| Standard InChI: InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 | ||
| HET Code: ISP | PubChem: 5936 | |
| DrugBank: DB00677 | ChEMBL: CHEMBL1025 | |
| Molecular Formula: C6H14FO3P | Mol. Weight: 184.06645 | logP: 2.914 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 35.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 116 | A | 20.52 | - | Phosphonohalogenate |  |
Binding Affinity |
||
- |