Ligand |
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| Ligand Name: {[(2,6-dimethoxyphenyl)formamido]methyl}boronic acid | ||
| Canonical SMILES: COc1cccc(OC)c1C(=O)NCB(O)O | ||
| Standard InChI: InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13) | ||
| HET Code: A01 | PubChem: 54330214 | |
| DrugBank: - | ChEMBL: CHEMBL2035284 | |
| Molecular Formula: C10H14BNO5 | Mol. Weight: 239.0965 | logP: -0.5544 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 88.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 460 | A | 11.5 | - | Boronic Acid |  |
Binding Affinity |
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