Focused On-demand Library for N-lysine methyltransferase SETD6

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 Reaxense.


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 use our state-of-the-art dedicated workflow for designing 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
Q8TBK2

UPID:
SETD6_HUMAN

ALTERNATIVE NAMES:
SET domain-containing protein 6

ALTERNATIVE UPACC:
Q8TBK2; A8K380; B5ME38; Q9H787

BACKGROUND:
The protein N-lysine methyltransferase SETD6, alternatively known as SET domain-containing protein 6, is a key regulator of transcription factor activity through its enzymatic function. It specifically monomethylates 'Lys-310' in the RELA subunit of the NF-kappa-B complex and 'Lys-8' of H2AZ, playing a pivotal role in the modulation of NF-kappa-B activity and gene expression. This protein is also vital for embryonic stem cell self-renewal, marking its significance in cellular development and maintenance.

THERAPEUTIC SIGNIFICANCE:
The exploration of N-lysine methyltransferase SETD6's function offers promising avenues for therapeutic intervention. Given its critical role in transcription regulation and stem cell maintenance, targeting SETD6 could lead to innovative treatments for diseases linked to these fundamental biological processes.

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