Ligand |
||
 | ||
| Ligand Name: (phenylmethylsulfonylamino)methylboronic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2 | ||
| HET Code: BSF | PubChem: 49837085 | |
| DrugBank: - | ChEMBL: CHEMBL1231476 | |
| Molecular Formula: C8H12BNO4S | Mol. Weight: 229.05801 | logP: -0.882 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 86.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 410 | A | 0.25 | 4.06 | Boronic Acid |  |
| Composite Reaction | SER 298 | A | 22.53 | - | Boronic Acid | |
| Composite Reaction | SER 49 | A | 14.52 | - | Boronic Acid | |
Binding Affinity |
||
- |