Table 4.

Average binding free energy of the representative configurations of the different compounds with the k-RAS G4 (PDB ID: PDB 5i2v). Fifty snapshots were used in the calculations.

Ligand	Average Binding Free Energy (kJ/mol)	Van der Waals Energy (kJ/mol)	Electrostatic Energy (kJ/mol)	Polar Solvation Energy (kJ/mol)	SASA Energy (kJ/mol)
2a	−207 ± 8	−240 ± 6	−560 ± 4	612 ± 13	−19 ± 1
2b	−215 ± 14	−220 ± 5	−518 ± 4	543 ± 17	−19 ± 1
2c	−171 ± 8	−248 ± 8	−553 ± 4	649 ± 9	−19 ± 1
2d	−203 ± 7	−217 ± 7	−521 ± 5	551 ± 14	−17 ± 1