Fig. 5: Structure-activity relationships based on the crystal structure predict potencies of two subseries of THPP compounds. | Nature Communications

Fig. 5: Structure-activity relationships based on the crystal structure predict potencies of two subseries of THPP compounds.

From: Activation of parkin by a molecular glue

Fig. 5

a Docking-based positioning of BIO-1975900 related-compounds. Comparison of biochemical potency (EC50 in parkin autoubiquitination assays) and the docking scores for subseries 1 (b) and subseries 2 (c) compounds. Autoubiquitination activity profiles are shown in Supplementary Fig. 1. d Correlation between docking scores, biochemical potency, and MM-GBSA scores. BIO-1983977 lacks the THPP group and is an outlier: removing it (marked #) improves the correlation between the docking score and pEC50 (dashed line).

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