Focused On-demand Library for E3 ubiquitin-protein ligase Mdm2

Focused On-demand Libraries - Reaxense Collaboration

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.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q00987

UPID:

MDM2_HUMAN

Alternative names:

Double minute 2 protein; Oncoprotein Mdm2; RING-type E3 ubiquitin transferase Mdm2; p53-binding protein Mdm2

Alternative UPACC:

Q00987; A6NL51; A8K2S6; Q13226; Q13297; Q13298; Q13299; Q13300; Q13301; Q53XW0; Q71TW9; Q8WYJ1; Q8WYJ2; Q9UGI3; Q9UMT8

Background:

E3 ubiquitin-protein ligase Mdm2, also known as Oncoprotein Mdm2 or p53-binding protein Mdm2, plays a pivotal role in cell cycle regulation and apoptosis. It mediates the ubiquitination and degradation of p53/TP53, inhibiting its cell cycle arrest and apoptotic functions. Mdm2 also targets other proteins for ubiquitination, including ARRB1, RB1, and IGF1R, influencing various cellular processes from DNA damage response to mitochondrial apoptosis.

Therapeutic significance:

The involvement of Mdm2 in Lessel-Kubisch syndrome, characterized by premature aging and kidney failure, underscores its potential as a therapeutic target. Understanding the role of E3 ubiquitin-protein ligase Mdm2 could open doors to potential therapeutic strategies, especially in conditions where p53/TP53 regulation is disrupted.