Ligand |
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| Ligand Name: Pinacol 5-Diformylaminomethylbenzo[b]thiophen-2-ylboronate | ||
| Canonical SMILES: OB(O)c(s1)cc(c12)cc(cc2)CN(C=O)C=O | ||
| Standard InChI: InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2 | ||
| HET Code: VA1 | PubChem: 23655305 | |
| DrugBank: - | ChEMBL: CHEMBL235073 | |
| Molecular Formula: C11H10BNO4S | Mol. Weight: 263.04236 | logP: -0.3041 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 77.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.95 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 37 nM |