Ligand |
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| Ligand Name: 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid | ||
| Canonical SMILES: OB(O)[C@H](Cc1cccc(c1)C(O)=O)NS(=O)(=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1 | ||
| HET Code: BSH | PubChem: 49837194 | |
| DrugBank: - | ChEMBL: CHEMBL1231478 | |
| Molecular Formula: C16H18BNO6S | Mol. Weight: 363.0948 | logP: 0.4275 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 123.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 16.4 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 430 nM |