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. 2019 Oct 16;29(23):126717. doi: 10.1016/j.bmcl.2019.126717

Table 1.

Overview of SPR-confirmed hits from fragment screening against human CypD confirmed by X-ray crystallography.

Compound Structure CypD
 Binding modec Crystal structure PDB ID
KD (mM)a LEb
3 graphic file with name fx1_lrg.gif 7.1 0.2 S2 pocket 6R9S
4 graphic file with name fx2_lrg.gif 7.5 0.16 S2 pocket 6R9U
5 graphic file with name fx3_lrg.gif >10 S1′ pocket
6 graphic file with name fx4_lrg.gif 3.9 0.21 S1′ pocket
7 graphic file with name fx5_lrg.gif >10 S1′ pocket 6RA1
8 graphic file with name fx6_lrg.gif 1.1 0.22 S1′ & S2 pocket 6R9X
a

CypD SPR binding assay.

b

Ligand binding efficiencies (LE) based on the SPR KDs.

c

Fragment binding location in the CypD pocket from protein crystallization.