Drug Design Data Resource Grand Challenge 3 Dataset: CathepsinS

Drug Design Data Resource Grand Challenge 3 Dataset: CathepsinS

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 histocompatiability 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 non-peptidic, non-covalent, small molecule inhibitors across a three order of magnitude range (nM to μM) of IC50s for CatS. Specifically, we provide 136 CatS inhibitors for affinity prediction, 24 for pose prediction, and 33 for free energy prediction.