Table 4 Docking result of top identified hits and co-crystalize ligands
Compound ID | PUBCHEM ID | Chemical structure | Dock Score (kcal/mol) | |
|---|---|---|---|---|
2NSD | 4FDO | |||
MK1 | CHEMBL568332 |
| −7.4 | −6.9 |
MK2 | CHEMBL565803 |
| −8.8 | −7.7 |
MK3 | CHEMBL566642 |
| −9.2 | −8.3 |
MK4 | CHEMBL566196 |
| −8.9 | −8.1 |
MK5 | CHEMBL566195 |
| −7.8 | −6.9 |
MK6 | CHEMBL565805 |
| −8.3 | −6.9 |
MK7 | CHEMBL567052 |
| −7.8 | −6.7 |
MK8 | CHEMBL567682 |
| −8.3 | −8.1 |
MK9 | CHEMBL565804 |
| −7.4 | −6.8 |
10 | Co-Crystallize ligand of 2NSD |
| −6.5 | – |
11 | Co-Crystallize ligand of 4FDO |
| – | −8.5 |
56 | Reference compound |
| −8.2 | −9.6 |
