TABLE 1.
Protocol data used for molecular docking validation.
| Receptor | Ligand/ID | Coordinates of grid center | Grid box size |
|---|---|---|---|
| Chk1 (Homo sapiens) PDB ID: 2CGX | 2-[(6-amino-7h-purin-8-yl)thio]acetamide/3D3 | X = 4.602 | 20x |
| Y = -5.735 | 28y | ||
| Z = 17.765 | 18z | ||
| elF4A1-ATP (Homo sapiens) (PDB ID: 5ZC9) | (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta [b][1]benzofuran-2-carboxamide/RCG | X = 42.459 | 32x |
| Y = 5.194 | 38y | ||
| Z = 44.166 | 32z | ||
| BRAF kinase (Homo sapiens) (PDB ID: 6XFP) | 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno [3,2-days]pyrimidine-7-carboxamide/V1Y | X = -3.752 | 38x |
| Y = 15.954 | 38y | ||
| Z = 13.702 | 24z |