Focused On-demand Library for SPRY domain-containing SOCS box protein 1

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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

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

Q96BD6

UPID:

SPSB1_HUMAN

Alternative names:

Alternative UPACC:

Q96BD6; A2A275; Q59FA1; Q5TIH9; Q9BRY9; Q9H6C5

Background:

SPRY domain-containing SOCS box protein 1 plays a pivotal role in the ubiquitin-proteasome system, mediating the ubiquitination and subsequent proteasomal degradation of target proteins. It specifically limits nitric oxide production in activated macrophages by targeting NOS2 for degradation, thereby controlling cellular toxicity. This protein acts as a crucial link between NOS2 and the components of the ECS E3 ubiquitin ligase complex, including ELOC and CUL5.

Therapeutic significance:

Understanding the role of SPRY domain-containing SOCS box protein 1 could open doors to potential therapeutic strategies. Its ability to regulate nitric oxide production and prevent cellular toxicity highlights its potential as a target in diseases characterized by excessive nitric oxide levels.