Ligand |
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| Ligand Name: [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID | ||
| Canonical SMILES: OB(O)CNC(=O)/C(=N\OC)c1csc(n1)N | ||
| Standard InChI: InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5- | ||
| HET Code: CXB | PubChem: 6323277 | |
| DrugBank: - | ChEMBL: CHEMBL3347499 | |
| Molecular Formula: C7H11BN4O4S | Mol. Weight: 258.05942 | logP: -1.796 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 130.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 10.35 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 4000 nM |