Focused On-demand Library for Intermediate conductance calcium-activated potassium channel protein 4

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

O15554

UPID:

KCNN4_HUMAN

Alternative names:

IKCa1; KCa3.1; KCa4; Putative Gardos channel

Alternative UPACC:

O15554; Q53XR4

Background:

Intermediate conductance calcium-activated potassium channel protein 4, also known as IKCa1, KCa3.1, KCa4, or the Putative Gardos channel, plays a pivotal role in cellular processes. It forms a voltage-independent potassium channel activated by intracellular calcium, leading to membrane hyperpolarization and subsequent calcium influx. This protein is crucial for T-cell reactivation and proliferation, and it also contributes to the late stages of EGF-induced macropinocytosis.

Therapeutic significance:

The protein's involvement in Dehydrated hereditary stomatocytosis 2, a condition characterized by hemolytic anemia due to erythrocyte dehydration, underscores its therapeutic potential. Targeting KCa3.1 could offer novel treatment avenues for managing this genetic disorder and its complications, such as splenomegaly and cholelithiasis.