Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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
The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q14145
UPID:
KEAP1_HUMAN
Alternative names:
Cytosolic inhibitor of Nrf2; Kelch-like protein 19
Alternative UPACC:
Q14145; B3KPD5; Q6LEP0; Q8WTX1; Q9BPY9
Background:
Kelch-like ECH-associated protein 1 (KEAP1), also known as Cytosolic inhibitor of Nrf2 and Kelch-like protein 19, plays a pivotal role in oxidative stress response. It acts as a substrate-specific adapter of a BCR (BTB-CUL3-RBX1) E3 ubiquitin ligase complex, targeting NFE2L2/NRF2 for ubiquitination under normal conditions. Upon oxidative stress, KEAP1 undergoes modifications that inhibit its ligase activity, leading to NFE2L2/NRF2 accumulation and the activation of detoxifying enzymes.
Therapeutic significance:
Understanding the role of Kelch-like ECH-associated protein 1 could open doors to potential therapeutic strategies.