Ligand |
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| Ligand Name: 2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID | ||
| Canonical SMILES: OB(O)c1cccc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c1 | ||
| Standard InChI: InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H | ||
| HET Code: ETP | PubChem: 1475 | |
| DrugBank: DB02858 | ChEMBL: CHEMBL113381 | |
| Molecular Formula: C16H14BNO6S3 | Mol. Weight: 423.00763 | logP: 1.0615 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 120.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.56 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 83 nM |
| BindingDB | Ki : 80 nM |