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.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.
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 comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Key features that set our library apart include:
partner
Reaxense
upacc
O60285
UPID:
NUAK1_HUMAN
Alternative names:
AMPK-related protein kinase 5; Omphalocele kinase 1
Alternative UPACC:
O60285; A7MD39; Q96KA8
Background:
NUAK family SNF1-like kinase 1, also known as AMPK-related protein kinase 5 and Omphalocele kinase 1, plays a pivotal role in cell adhesion, regulation of cell ploidy and senescence, cell proliferation, and tumor progression. It phosphorylates key proteins such as ATM, CASP6, LATS1, PPP1R12A, and p53/TP53, influencing cellular senescence, DNA damage response, and tumor malignancy.
Therapeutic significance:
Understanding the role of NUAK family SNF1-like kinase 1 could open doors to potential therapeutic strategies.