AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Ubiquitin thioesterase OTUB1

Available from Reaxense
Predicted by Alphafold

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 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 employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q96FW1

UPID:

OTUB1_HUMAN

Alternative names:

Deubiquitinating enzyme OTUB1; OTU domain-containing ubiquitin aldehyde-binding protein 1; Otubain-1; Ubiquitin-specific-processing protease OTUB1

Alternative UPACC:

Q96FW1; Q32Q78; Q96II3; Q9NXQ4; Q9P0B8

Background:

Ubiquitin thioesterase OTUB1, also known as Otubain-1, plays a crucial role in protein turnover by specifically removing 'Lys-48'-linked conjugated ubiquitin, thus preventing protein degradation. It regulates T-cell anergy through interaction with RNF128/GRAIL, influencing CD4 T-cell responsiveness. OTUB1 exhibits isoform-specific effects on RNF128, affecting T-cell anergy differently. Additionally, it deubiquitinates estrogen receptor alpha and mediates DNA repair regulation by inhibiting RNF168, thereby controlling the accumulation of 'Lys-63'-linked histone marks at DNA damage sites.

Therapeutic significance:

Understanding the role of Ubiquitin thioesterase OTUB1 could open doors to potential therapeutic strategies.

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