Ligand |
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| Ligand Name: TA4 | ||
| Canonical SMILES: CCO[P@@](F)(=O)NC | ||
| Standard InChI: InChI=1S/C3H9FNO2P/c1-3-7-8(4,6)5-2/h3H2,1-2H3,(H,5,6)/t8-/m1/s1 | ||
| HET Code: TC3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C3H9FNO2P | Mol. Weight: 141.03549 | logP: 1.3199 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 38.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 198 | A | 10.61 | - | Phosphoramidohalogenate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 370000 nM |