The obtained values of the docking simulations.

No.	PDB ID	ΔGvina	ΔGGAAD4	ΔGLAAD4	ΔGSAAD4	ΔGChemScoreGOLD	ChemPLP	ΔGEXPa
1	2QF6	−10.2	−8.8	−8.8	−8.8	−8.8	74.7	−8.91
2	2QG0	−9.6	−8.7	−9.2	−10.4	−7.0	66.4	−7.85
3	2QG2	−10.2	−9.9	−9.4	−10.0	−7.9	75.2	−7.41
4	3K97	−8.3	−7.7	−7.9	−8.1	−7.3	68.3	−10.98
5	3K99	−9.2	−8.2	−8.2	−8.2	−7.9	61.4	−9.91
6	3 R4M	−7.8	−6.6	−6.6	−7.5	−5.1	49.7	−8.13
7	3R4N	−8.3	−7.1	−7.4	−7.6	−5.4	61.2	−9.45
8	3R4O	−10.1	−8.8	−8.7	−9.2	−6.0	73.2	−11.19
9	3RLR	−9.6	−8.2	−8.2	−8.2	−6.4	70.5	−10.33
10	4NH7	−11.3	−10.0	−9.9	−10.6	−11.8	98.9	−11.53
11	4NH8	−10.7	−9.7	−9.8	−10.0	−11.8	98.3	−11.70
12	4O05	−12.5	−11.5	−11.4	−11.5	−11.4	96.4	−10.20
13	4O07	−12.5	−11.9	−11.9	−12.0	−11.5	95.5	−10.13
14	4O09	−11.6	−10.7	−10.7	−10.8	−11.0	93.8	−10.57
15	4O0B	−12.3	−11.5	−11.7	−11.7	−11.1	94.2	−11.39

^aThe experimental binding free energy was obtained through the inhibition constant. The unit of energy and force are in kcal mol⁻¹ and pN, respectively.