Table 1 Half-maximum effective concentration (EC50), change in ATPase turnover (Vmax), partition coefficient, and ligand–lipid free energy of binding of SERCA activators.

From: A multiscale approach for bridging the gap between potency, efficacy, and safety of small molecules directed at membrane proteins

Compound

EC50 (µM)a

ΔVmax (%)a

LogPBLMb

ΔGbind neutral (kcal mol−1)c

ΔGbind 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

  1. aValues were obtained from in situ SERCA2a ATPase activity experiments (n = 3); values are reported as mean ± SEM.
  2. bLogPBLM is the permeability coefficient of molecules through the black lipid membrane.
  3. cEstimated from the PMF profile of the umbrella sampling calculations.
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