Ligand |
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| Ligand Name: [(2S)-2,3-dihydroxypropoxy]boronic acid | ||
| Canonical SMILES: OC[C@H](O)COB(O)O | ||
| Standard InChI: InChI=1S/C3H9BO5/c5-1-3(6)2-9-4(7)8/h3,5-8H,1-2H2/t3-/m0/s1 | ||
| HET Code: 2DB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C3H9BO5 | Mol. Weight: 136.0543 | logP: -2.6743 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 90.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 224 | A | 12.86 | - | Borate |  |
Binding Affinity |
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- |