Ligand |
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| Ligand Name: 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid | ||
| Canonical SMILES: N[C@@H](C(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1 | ||
| HET Code: 2UL | PubChem: 71562534 | |
| DrugBank: - | ChEMBL: CHEMBL2326847 | |
| Molecular Formula: C17H19BN2O5 | Mol. Weight: 342.1387 | logP: 0.1241 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 132.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 69 | A | 11.7 | - | Boronic Acid |  |
Binding Affinity |
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