Focused On-demand Library for Ubiquitin thioesterase OTUB1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
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:
OTUB1, a deubiquitinating enzyme, plays a pivotal role in cellular processes by removing 'Lys-48'-linked ubiquitin from proteins, crucial for protein stability and turnover. It acts as a regulator of T-cell anergy, influencing immune response, and differentially affects RNF128-mediated ubiquitination, impacting T-cell function. OTUB1's involvement in DNA repair, through inhibition of RNF168 and interaction with UBE2N/UBC13, highlights its role in maintaining genomic integrity. Its ability to deubiquitinate specific targets like estrogen receptor alpha further underscores its biological significance.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of OTUB1 could open doors to potential therapeutic strategies.

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