Ligand |
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| Ligand Name: N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID | ||
| Canonical SMILES: OB(O)CNC(=O)Cc1cccs1 | ||
| Standard InChI: InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10) | ||
| HET Code: CTB | PubChem: 2671 | |
| DrugBank: DB02094 | ChEMBL: CHEMBL320049 | |
| Molecular Formula: C7H10BNO3S | Mol. Weight: 199.04744 | logP: -0.5812 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.02 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 320 nM |
| BindingDB | Ki : 320 nM |