Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 stands out due to several important features:
partner
Reaxense
upacc
Q13233
UPID:
M3K1_HUMAN
Alternative names:
MAPK/ERK kinase kinase 1
Alternative UPACC:
Q13233
Background:
Mitogen-activated protein kinase kinase kinase 1 (MAPK/ERK kinase kinase 1) is a pivotal component in the protein kinase signal transduction cascade. It plays a crucial role in activating the ERK and JNK kinase pathways through phosphorylation of MAP2K1 and MAP2K4, and potentially phosphorylates the MAPK8/JNK1 kinase. Additionally, it activates CHUK and IKBKB, central protein kinases of the NF-kappa-B pathway.
Therapeutic significance:
The protein is linked to 46,XY sex reversal 6, a disorder of sex development where individuals with a 46,XY karyotype present as phenotypically normal females. This association underscores the protein's potential in therapeutic strategies targeting sex development disorders.