Table 3 Docking scores of phenylcarbamoylpiperidine-1,2,4-triazole amide derivatives.
From: Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach
Compound | MOE docking score (kJ/mol) | Autodock docking score (kJ/mol) | Predicted Autodock inhibitory constant value (µM), Experimental IC50; µMa |
|---|---|---|---|
M1 | − 30.45 | − 25.52 | 33.94 |
M2 | − 29.37 | − 22.88 | 98.41 |
M3 | − 30.37 | − 26.61 | 21.74 |
M4 | − 29.83 | − 23.05 | 91.03 |
M5 | − 29.74 | − 26.10 | 26.69 |
M6 | − 31.08 | − 25.81 | 29.87 |
M7 | − 29.53 | − 29.66 | 6.39 |
M8 | − 29.32 | − 28.36 | 10.69 |
M9 | − 29.99 | − 25.85 | 29.36 |
M10 | − 29.99 | − 25.56 | 33.16 |
M11 | − 28.61 | − 26.98 | 18.81 |
M12 | − 29.70 | − 31.38 | 3.16 |
M13 | − 29.87 | − 26.94 | 18.88 |
M14 | − 30.91 | − 24.97 | 42.28 |
M15 | − 29.03 | − 27.94 | 12.69 |
ADP (co-crystal ligand) | − 16.40 | − 13.76 | 3.90 (mM) |
Dabrafenib (standard) | − 34.39 | − 33.22 | 1.54 (nM)a |
