Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P35670
UPID:
ATP7B_HUMAN
Alternative names:
Copper pump 2; Wilson disease-associated protein
Alternative UPACC:
P35670; Q16318; Q16319; Q4U3V3; Q59FJ9; Q5T7X7
Background:
Copper-transporting ATPase 2, also known as Wilson disease-associated protein, plays a crucial role in copper homeostasis. It functions as a copper ion transmembrane transporter, facilitating the export of copper out of cells, particularly in the liver to prevent copper overload.
Therapeutic significance:
Its association with Wilson disease, a disorder of copper metabolism leading to copper accumulation in the liver, brain, and kidney, underscores its therapeutic significance. Targeting Copper-transporting ATPase 2 could offer a pathway to novel treatments for Wilson disease.