Focused On-demand Library for Homeodomain-interacting protein kinase 1

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.

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.

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

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q86Z02

UPID:

HIPK1_HUMAN

Alternative names:

Nuclear body-associated kinase 2

Alternative UPACC:

Q86Z02; A6NJ34; O75125; Q5SQL2; Q5SQL4; Q5SQL5; Q8IYD7; Q8NDN5; Q8NEB6; Q8TBZ1

Background:

Homeodomain-interacting protein kinase 1 (HIPK1), also known as Nuclear body-associated kinase 2, is a serine/threonine-protein kinase pivotal in transcription regulation and TNF-mediated apoptosis. It acts as a corepressor for homeodomain transcription factors, phosphorylating DAXX and MYB, and plays a crucial role in cellular stress response, eye development, angiogenesis, and erythroid differentiation. Its involvement in MAP3K5-JNK activation and anti-oxidative stress responses underscores its biological significance.

Therapeutic significance:

Understanding the role of Homeodomain-interacting protein kinase 1 could open doors to potential therapeutic strategies, particularly in the context of apoptosis, angiogenesis, and stress responses, offering insights into novel treatment avenues for related disorders.