Focused On-demand Library for Homeodomain-interacting protein kinase 3

Focused On-demand Libraries - Receptor.AI 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. Reaxense helps in synthesizing and delivering these compounds.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q9H422

UPID:
HIPK3_HUMAN

ALTERNATIVE NAMES:
Androgen receptor-interacting nuclear protein kinase; Fas-interacting serine/threonine-protein kinase; Homolog of protein kinase YAK1

ALTERNATIVE UPACC:
Q9H422; O14632; Q2PBG4; Q2PBG5; Q92632; Q9HAS2

BACKGROUND:
The protein Homeodomain-interacting protein kinase 3, also known as HIPK3, is involved in critical cellular processes including transcription regulation, apoptosis, and the expression of steroidogenic genes. It acts by phosphorylating several important molecules like JUN and RUNX2. HIPK3 is also implicated in the negative regulation of apoptosis through the promotion of FADD phosphorylation and plays a significant role in enhancing androgen receptor-mediated transcription, indicating its broad impact on cellular function.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Homeodomain-interacting protein kinase 3 offers a promising avenue for the development of novel therapeutic approaches.

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