Skip to main content
. Author manuscript; available in PMC: 2021 Dec 10.
Published in final edited form as: J Med Chem. 2020 Nov 20;63(23):14626–14646. doi: 10.1021/acs.jmedchem.0c01174

Table 9.

STK17B potency and relative basicity of chemical probe (11s) and negative control (19g)

graphic file with name nihms-1655834-t0063.jpg
STK17B:
Binding KD (nM) a 5.6 910
Enzyme IC50 (nM) b 34 4,800
Cell IC50 (nM) c 190 >10,000
Basicity:
pKa (N1) d 2.8 0.1
pKa (N3) d 1.1 0.5
a

KD, determined by dose response at DiscoverX, n = 2.

b

IC50 for enzyme inhibition at Km ATP determined at Eurofins, n = 2.

c

Target engagement IC50 determined by NanoBRET assay in HEK293 cells, n = 3.

d

pKa was obtained from density functional theory (DFT) calculations using the molecular electrostatic potential as the descriptor.