. 2021 Aug 16;11:16580. doi: 10.1038/s41598-021-96217-7

Table 1.

Half-maximum effective concentration (EC₅₀), change in ATPase turnover (V_max), partition coefficient, and ligand–lipid free energy of binding of SERCA activators.

Compound	EC₅₀ (µM)^a	ΔV_max (%)^a	LogP_BLM^b	ΔG_bind neutral (kcal mol⁻¹)^c	ΔG_bind ionized (kcal mol⁻¹)^c
CDN1163	1.6 ± 0.3	27 ± 3	2.3	− 3.4	–
CP-154526	0.8 ± 0.4	31 ± 4	5.6	− 8.3	− 5.1
Ro 41-0960	27 ± 1.3	38 ± 2	− 5.9	− 8.8	− 4.8

^aValues were obtained from in situ SERCA2a ATPase activity experiments (n = 3); values are reported as mean ± SEM.

^bLogP_BLM is the permeability coefficient of molecules through the black lipid membrane.

^cEstimated from the PMF profile of the umbrella sampling calculations.