Table 4.
The summary of the inhibition ratio of 10 candidate compounds by using virtual screening.
| No. | Database | PDB | Inhibition ratio (%) 50 (μM) | Enzymatic |
|---|---|---|---|---|
| IC50 (μM) | ||||
| C798-1007 | ChemDiv | 6B0Z | 65.45±2.15 | 44.4±1.3 |
| D491-0852 | ChemDiv | 5TQH | 58.00±0.60 | 46.9±6.0 |
| G568-0082 | ChemDiv | 6B0Z | 54.30±4.30 | 41.9±8.0 |
| G798-0506 | ChemDiv | 6B0Z | 61.15±6.15 | 38.0±2.0 |
| L806-0255 | ChemDiv | 6B0Z | 66.25±3.25 | 28.3±2.5 |
| V010-1281 | ChemDiv | 6B0Z | 60.85±2.05 | 50.0±6.4 |
| V015-1671 | ChemDiv | 5TQH | 65.30±2.30 | 23.8±1.8 |
| V016-3750 | ChemDiv | 5TQH | 54.90±1.70 | 42.9±2.8 |
| V025-9252 | ChemDiv | 6B0Z | 59.15±3.75 | 45.5±3.1 |
| AQ-714/41674992 | Specs | 5TQH | 73.30±1.90 | 20.8±4.2 |
| AG-120 | – | – | 84.40±0.50 (nM) | 16.7±1.7 (nM) |