Focused On-demand Library for E3 ubiquitin-protein ligase HECW2

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

Fig. 1. The sreening 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 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

Q9P2P5

UPID:

HECW2_HUMAN

Alternative names:

HECT, C2 and WW domain-containing protein 2; HECT-type E3 ubiquitin transferase HECW2; NEDD4-like E3 ubiquitin-protein ligase 2

Alternative UPACC:

Q9P2P5; B8ZZB4; Q17RT5; Q68DF8; Q9NPS9

Background:

E3 ubiquitin-protein ligase HECW2, also known as HECT, C2 and WW domain-containing protein 2, plays a pivotal role in cellular processes by mediating the ubiquitination of TP73. This action not only stabilizes TP73 but also enhances its transcriptional activation, crucial for cell cycle regulation and response to DNA damage. The protein is also involved in the critical regulation of the mitotic metaphase/anaphase transition, showcasing its essential role in cell division.

Therapeutic significance:

The protein's link to the neurodevelopmental disorder with hypotonia, seizures, and absent language underscores its therapeutic significance. Understanding the role of E3 ubiquitin-protein ligase HECW2 could open doors to potential therapeutic strategies, offering hope for interventions in this and related neurological conditions.