Focused On-demand Library for Inositol-tetrakisphosphate 1-kinase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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

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

Reaxense

upacc

Q13572

UPID:

ITPK1_HUMAN

Alternative names:

Inositol 1,3,4-trisphosphate 5/6-kinase

Alternative UPACC:

Q13572; Q9BTL6; Q9H2E7

Background:

The Inositol-tetrakisphosphate 1-kinase, also known as Inositol 1,3,4-trisphosphate 5/6-kinase, plays a pivotal role in cellular processes by phosphorylating various inositol polyphosphates. This enzyme is crucial in the regulation of intracellular calcium levels and the modulation of plasma membrane Ca(2+)-activated Cl(-) channels through its product Ins(1,3,4,5,6)P5. Additionally, it contributes to the hexakisphosphate (InsP6) pathway, essential for cellular functions.

Therapeutic significance:

Understanding the role of Inositol-tetrakisphosphate 1-kinase could open doors to potential therapeutic strategies.