Table 1. Predicted binding free energies and inhibitory activities of screening hits.

Prazoles	ICM scores a	Kd (μM) b	IC50 for HCT116 cell activities (μM)
Esomeprazole	−26.24	n.bc	>500
Omeprazole	−26.24	174.3 ± 3.1	348.3 ± 7.3
Ilaprazole	−31.88	111.0 ± 2.3	40.0 ± 0.6
Pantoprazole	−25.65	24.2 ± 2.3	153.0 ± 8.5
Lansoprazole	−27.35	241.6 ± 5.2	102.9 ± 4.1
Disuprazole	−19.36	n.bc	>500
Rabeprazole	−8.63	324.2 ± 6.3	>500

a. Docking score/interaction potential of compounds with TOPK (kcal/mol).

b. The Kd value is automatic calculated by the curve fitting, and presents as means ± SD for three experiments.

c. n.b. is no clear binding detected in the MST measurement.