Ligand |
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| Ligand Name: LP06 | ||
| Canonical SMILES: CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(O)=O | ||
| Standard InChI: InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6+ | ||
| HET Code: CB4 | PubChem: 5849540 | |
| DrugBank: DB04035 | ChEMBL: CHEMBL1231661 | |
| Molecular Formula: C10H15BN4O6S | Mol. Weight: 330.08054 | logP: -1.5626 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 7 | TPSA: 167.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 11.93 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2200 nM |
| BindingDB | Ki : 2200 nM , Ki : 4500 nM |