Focused On-demand Library for Mitogen-activated protein kinase kinase kinase 1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q13233

UPID:
M3K1_HUMAN

ALTERNATIVE NAMES:
MAPK/ERK kinase kinase 1

ALTERNATIVE UPACC:
Q13233

BACKGROUND:
The protein known as Mitogen-activated protein kinase kinase kinase 1, or MAPK/ERK kinase kinase 1, is integral to the protein kinase signal transduction cascade. It activates key pathways including ERK and JNK by phosphorylating MAP2K1 and MAP2K4, and may also phosphorylate MAPK8/JNK1. Its role extends to activating CHUK and IKBKB, essential kinases in the NF-kappa-B pathway.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Mitogen-activated protein kinase kinase kinase 1 could open doors to potential therapeutic strategies, particularly in the context of its association with 46,XY sex reversal 6. This condition highlights the protein's significance in sex development, offering a promising avenue for research and treatment.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.