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. Author manuscript; available in PMC: 2019 Apr 1.
Published in final edited form as: J Chem Inf Model. 2018 Aug 22;58(9):1889–1901. doi: 10.1021/acs.jcim.8b00120

Table 2.

Binding Parameters Determined by BLI Compared to Reported Values

 ligand  KD (mM)  ΔG (kcal/mol)  reference ΔG40,60,a  reference ΔG40,60,b
 1  0.32 (0.02)c  –4.83 (0.04)  –4.9 (0.2)  –4.8 (<0.1)
 2  0.21 (0.01)  –5.08 (0.02)
 3  0.08 (0.01)  –5.66 (0.04)  –5.5 (0.1)
 5  0.22 (0.01)  –5.04 (0.06)  –4.8 (<0.1)
 6  0.032 (0.01)  –6.21 (0.14)
 D-Gal  –4.0 (<0.1)
a

Experiments performed by isothermal titration calorimetry (ITC) at 27 °C.

b

Experiments performed by ITC at 25 °C.

c

Standard deviations shown in parentheses.