Ligand |
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| Ligand Name: 4-(dihydroxyboranyl)-2-[[4-(phenylsulfonyl)thiophen-2-yl]sulfonylamino]benzoic acid | ||
| Canonical SMILES: OB(O)c1ccc(C(O)=O)c(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c1 | ||
| Standard InChI: InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21) | ||
| HET Code: C9P | PubChem: 46890069 | |
| DrugBank: DB07541 | ChEMBL: CHEMBL1084081 | |
| Molecular Formula: C17H14BNO8S3 | Mol. Weight: 466.99747 | logP: 0.7597 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 158.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 15.29 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 26 nM |