Fig. 3: Biophysical triaging and hit characterization.
From: Drugit: crowd-sourcing molecular design of non-peptidic VHL binders
a Structures of the 19F reporter molecule used to detect binding and of 1. 19F NMR spectrum of 50 µM of the reporter in the presence (red) and absence (blue) of 2 µM VCB complex. Addition of 500 µM of 1 leads to reappearance of reporter signal due to its displacement from the binding site (green). b Methyl group region of specifically 13C labeled VCB complex in the absence (red) and presence (blue) of 500 µM of 1. c Expanded regions of signals #1 and #2 monitored during titration of 125, 250, 500, and 1000 µM of 1. d KD values obtained by fitting the dose-dependent chemical shifts of peaks #1 and #2.
