Background

The Drug Design Data Resource (D3R) aims to advance the technology of computer-aided drug discovery through the interchange of high quality protein-ligand datasets and workflows, and by holding community-wide, blinded prediction challenges. The D3R project is based at the University of California San Diego (UCSD), where it is co-directed by Drs. Rommie Amaro and Michael Gilson. An additional D3R component, focused on determining, validating and archiving protein-ligand co-crystal structures, is hosted at Rutgers the State University of New Jersey and led by Dr. Stephen K. Burley, who is Director of the RCSB Protein Data Bank.

Assay Information

The cathepsins constitute an 11-member family of proteases involved in protein degradation. Cathepsin S is highly expressed in antigen-presenting cells, where it degrades major histocompatibility complex class II (MHC II)-associated invariant chain. CatS is a candidate target for regulating immune hyper-responsiveness, as the inhibition of CatS may limit antigen presentation. This data set comprises a follow-on challenge to GC3, consisting of non-peptidic, non-covalent, small molecule inhibitors across a three order of magnitude range (nM to μM) of IC50s for CatS. Specifically, we provide 459 CatS inhibitors for affinity prediction. This dataset was kindly donated by Janssen. Please note the affinity values from this set were measured against a C25S CatS mutant.

Description of readout:

• AFFINITY: Affinity of molecules for a C25S Cathepsin S mutant.

Data resource

Raw data: https://drugdesigndata.org/about/datasets/2028