Focused On-demand Library for E3 ubiquitin-protein ligase TRIM23

Focused On-demand Libraries - Reaxense 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 our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P36406

UPID:

TRI23_HUMAN

Alternative names:

ADP-ribosylation factor domain-containing protein 1; GTP-binding protein ARD-1; RING finger protein 46; RING-type E3 ubiquitin transferase TRIM23; Tripartite motif-containing protein 23

Alternative UPACC:

P36406; Q9BZY4; Q9BZY5

Background:

E3 ubiquitin-protein ligase TRIM23, known for its roles in autophagy activation during viral infection, is pivotal in cellular defense mechanisms. It activates TANK-binding kinase 1 (TBK1), facilitating the phosphorylation of the selective autophagy receptor SQSTM1. TRIM23's auto-ubiquitination of its ADP-ribosylation factor (ARF) domain enhances its GTPase activity, crucial for autophagosome recruitment. Additionally, in the context of microbial infection, TRIM23 mediates TRAF6 auto-ubiquitination in response to human cytomegalovirus protein UL144, modulating NF-kappa-B activation.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase TRIM23 could open doors to potential therapeutic strategies.