Ligand |
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| Ligand Name: BENZO[B]THIOPHENE-2-boronic acid | ||
| Canonical SMILES: OB(O)c(c1)sc(c12)cccc2 | ||
| Standard InChI: InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H | ||
| HET Code: BZB | PubChem: 2359 | |
| DrugBank: DB04360 | ChEMBL: CHEMBL34964 | |
| Molecular Formula: C8H7BO2S | Mol. Weight: 178.02599 | logP: 0.5811 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 40.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | B | 14.29 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 27 nM |
| BindingDB | IC50 : 100-200 nM , Ki : 27 nM |