The obtained values of the docking simulations.

No.	Name	ΔGDocka	ΔGEXPb
1	11r	−6.5	−9.23
2	13a	−6.5	−7.70
3	13b	−6.3	−8.45
4	11a	−6.8	−9.96
5	11b	−7.0	−10.13
6	Carmofur	−5.7	−7.86
7	Disulfiram	−3.8	−6.89
8	Ebselen	−5.6	−8.45
9	PX-12	−3.8	−6.39
10	Shikonin	−6.1	−6.58
11	Tideglusib	−6.6	−7.95

^aThe docking affinity was gained using the Autodock Vina package.

^bThe experimental binding free energy ΔG_EXP was roughly computed via the reported IC₅₀ (ref. 11–14) with a supposition that the IC₅₀ value is equal to the inhibition constant k_i. The unit is in kcal mol⁻¹.