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. Author manuscript; available in PMC: 2014 Mar 19.
Published in final edited form as: ACS Chem Biol. 2012 Jan 19;7(3):526–534. doi: 10.1021/cb200439z

Table 2.

Results of the FP competitive binding assay for a set of representative fragments. (See Supporting Information, Table S1 for the full set of inactive fragments). Reported FP values are the average of triplicate measurements ± SEM. NT = not tested.

Compound Scaffold R1 R2 R3 R4 FP EC50 (μM) FP Ki (μM) BEIa LEIb CC50 (μM)c
20 graphic file with name nihms-553146-t0015.jpg >250 NT
21 graphic file with name nihms-553146-t0016.jpg >250 NT
22 graphic file with name nihms-553146-t0017.jpg >250 NT
23 graphic file with name nihms-553146-t0018.jpg 67.4 ± 2.4 21.6 ± 1.1 19.0 0.36 NT
24 graphic file with name nihms-553146-t0019.jpg graphic file with name nihms-553146-t0020.jpg H OH OH 58.9 ± 0.5 18.7 ± 0.2 16.3 0.31 NT
25 graphic file with name nihms-553146-t0021.jpg H OH OH 18.09 ±0.04 5.01 ± 0.02 22.4 0.43 NT
26 H OH OMe 71.3 ± 0.6 20.3 ± 0.2 18.8 0.39 NT
27 graphic file with name nihms-553146-t0022.jpg H OH OH 5.92 ± 0.05 1.84 ± 0.01 24.6 0.47 NT
28 H OH OMe 156.1 ± 1.9 50.42 ± 0.59 17.4 0.33 NT
29 CH3 OH OH 151.8 ± 1.5 49.0 ± 0.7 17.4 0.34 NT
30 graphic file with name nihms-553146-t0023.jpg H OH OH 119.7 ± 1.5 38.6 ± 0.6 17.9 0.34 NT
31 graphic file with name nihms-553146-t0024.jpg H OH OH 3.8 ± 0.3 1.1 ± 0.1 25.4 0.48 >60
32 H OH OMe 25.46 ± 0.15 8.00 ± 0.09 20.6 0.39 NT
a

BEI = binding efficiency index (pKi/MW), where MW is molecular weight in kDa (55).

b

LE = ligand efficiency (ΔG/N), where ΔG = -RTlnKi and N is the number of non-hydrogen atoms (56).

c

Measured in MDCK cells as 2-fold dilutions from 60 μM.