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Table 2 Cisapride derivatives from the ZINC database that show low binding scores in the hERG1 PD and high binding scores in the A 2A adenosine receptor

From: Rehabilitating drug-induced long-QT promoters: In-silico design of hERG-neutral cisapride analogues with retained pharmacological activity

Cisapride derivatives

2D structure

Glide XP docking score @A2A(kcal/mol)

Glide XP docking score @hERG1 PD (kcal/mol)

ZINC05998832

-9.45

-4.62

ZINC58529167

-7.57

-4.51

ZINC13834042

-7.39

-5.51

ZINC20621758

-7.22

-5.67

ZINC43023913

-7.21

-5.01