Ligand |
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| Ligand Name: (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid | ||
| Canonical SMILES: OB(O)c1sc2ccccc2c1\C=C\C(O)=O | ||
| Standard InChI: InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+ | ||
| HET Code: 2GK | PubChem: 90680707 | |
| DrugBank: - | ChEMBL: CHEMBL3286879 | |
| Molecular Formula: C11H9BO4S | Mol. Weight: 248.03146 | logP: 0.6789 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 77.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 10.19 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 40 nM |