Ligand |
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| Ligand Name: (chloromethylsulfonylamino)methylboronic acid | ||
| Canonical SMILES: OB(O)CNS(=O)(=O)CCl | ||
| Standard InChI: InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2 | ||
| HET Code: 0NG | PubChem: 71549315 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C2H7BClNO4S | Mol. Weight: 186.98773 | logP: -1.8859 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 86.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.32 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 310 nM |