Focused On-demand Library for Lys-63-specific deubiquitinase BRCC36

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 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.

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

P46736

UPID:

BRCC3_HUMAN

Alternative names:

BRCA1-A complex subunit BRCC36; BRCA1/BRCA2-containing complex subunit 3; BRCA1/BRCA2-containing complex subunit 36; BRISC complex subunit BRCC36

Alternative UPACC:

P46736; A6QRF8; A6QRF9; A8MUX5; A8MWH0; A9Z1Y0; A9Z1Y5; B1B062; B4DQN7; Q16107; Q53YX5; Q9BTZ6

Background:

Lys-63-specific deubiquitinase BRCC36, a pivotal component of the BRCA1-A complex, plays a crucial role in DNA damage response by specifically cleaving 'Lys-63'-linked polyubiquitin chains. Unlike its inactivity towards 'Lys-48'-linked chains, BRCC36's unique specificity aids in the recognition and repair of DNA lesions by removing ubiquitin from histones H2A and H2AX, facilitating the recruitment of repair complexes to double-strand breaks. Additionally, as part of the BRISC complex, it contributes to various cellular processes, including mitotic spindle assembly and interferon signaling, by deubiquitinating key substrates.

Therapeutic significance:

Understanding the role of Lys-63-specific deubiquitinase BRCC36 could open doors to potential therapeutic strategies, especially in enhancing DNA repair mechanisms and modulating immune responses, which are critical in cancer and inflammatory diseases.