. Author manuscript; available in PMC: 2020 Jan 10.

Published in final edited form as: J Comput Aided Mol Des. 2019 Jan 10;33(1):1–18. doi: 10.1007/s10822-018-0180-4

Table 1.

Number of ligands for each target, excluding or including K_d and IC50 >10 μM, as indicated. The highest affinity of any ligand in each set is also provided. For CatS, these data are provided for all ligands (CatS All), and for only the 19 ligands with associated ligand-protein crystal structures (CatS Xtal). The asterisk denotes that the dataset consists of K_d values for two compounds for the wild type and five mutants of the nonphosphorylated ABL1 protein: ABL1(F317I), ABL1(F317L), ABL1(H396P), ABL1(Q252H), and ABL1(T315I).

		No K_d or IC50
Target	All K_d Or IC50	>10 μM	Highest Affinity [μM]
CatS All	136	136	0.003
Cats Xtal	19	19	0.015
ABL1*	2	2	0.049
JAK2 SC2	89	37	0.00066
JAK2 SC3	17	11	0.053
p38-α	72	31	0.00028
TIE2	18	8	0.0034
VEGFR2	85	43	0.00062