Ligand |
||
 | ||
| Ligand Name: 3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid | ||
| Canonical SMILES: OB(CNS(=O)(=O)Cc1cccc(c1)C(O)=O)OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17) | ||
| HET Code: A1J | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H13BNO9PS | Mol. Weight: 353.01416 | logP: -1.0668 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 8 | TPSA: 170.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 16.55 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 160 nM |