Ligand |
||
 | ||
| Ligand Name: L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID | ||
| Canonical SMILES: CC(=O)NC[C@H](B(O)O)c1ccc(Cl)cc1 | ||
| Standard InChI: InChI=1S/C10H13BClNO3/c1-7(14)13-6-10(11(15)16)8-2-4-9(12)5-3-8/h2-5,10,15-16H,6H2,1H3,(H,13,14)/t10-/m0/s1 | ||
| HET Code: V36 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H13BClNO3 | Mol. Weight: 241.0677 | logP: 0.5717 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | C | 18.02 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1200 nM |