Ligand |
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| Ligand Name: [(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid | ||
| Canonical SMILES: Cc1c2[C@@H](CC(O)=O)OB(O)c2cc(Oc2cnccn2)c1C | ||
| Standard InChI: InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1 | ||
| HET Code: 3VT | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H15BN2O5 | Mol. Weight: 314.1074 | logP: 1.11924 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 101.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 90 | A | 12.87 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1000 nM |