Molecules interacting with glucan synthase

1,3-Beta-glucan synthase is a glucosyltransferase enzyme involved in the generation of beta-glucan in fungi. It serves as a pharmacological target for antifungal drugs such as caspofungin, anidulafungin, and micafungin, deemed 1,3-Beta-glucan synthase inhibitors.

In ChEMBL, 80 predicted SARS active compounds interact with 4 different glucan synthase targets from Candida and Saccharomyces. 
These 80 compounds have been classified in 6 different chemical clusters from the chemical clustering carried out with the 64k total predicted active molecules.

Molecular interactions of all glucan synthase active molecules.


The tree map shows most specific molecular clusters, based on how many compounds hit on the set of glucan synthases shown in the graph on the left  vs the total number of compounds that have molecular interaction records in ChEMBL for each cluster.

These clusters are highlighted in the scatter plot representing SARS predicted or actual potency vs total number of molecules per cluster.

The box plot represents the distribution of SARS score for each cluster.

Schema of annotations associated to each structure