Ligand |
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| Ligand Name: PFC_001 | ||
| Canonical SMILES: OB(Cn1cc(CNS(=O)(=O)CC(F)(F)F)nn1)OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C6H11BF3N4O7PS/c8-6(9,10)3-23(19,20)11-1-5-2-14(13-12-5)4-7(15)21-22(16,17)18/h2,11,15H,1,3-4H2,(H2,16,17,18) | ||
| HET Code: P1K | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H11BF3N4O7PS | Mol. Weight: 382.01312 | logP: -1.6112 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 163.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 16.03 | - | Boronic Acid |  |
Binding Affinity |
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- |