Focused On-demand Library for Inward rectifier potassium channel 2

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes extensive molecular simulations of the channel in its native membrane environment in open, closed and inactivated forms and the ensemble virtual screening accounting for conformational mobility in each of these states. Tentative binding pockets are considered inside the pore, in the gating region and in the allosteric locations to cover the whole spectrum of possible mechanisms of action.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P63252

UPID:

KCNJ2_HUMAN

Alternative names:

Cardiac inward rectifier potassium channel; Inward rectifier K(+) channel Kir2.1; Potassium channel, inwardly rectifying subfamily J member 2

Alternative UPACC:

P63252; O15110; P48049

Background:

The Inward rectifier potassium channel 2, also known as Kir2.1, plays a pivotal role in establishing the action potential waveform and excitability of neuronal and muscle tissues. Characterized by its unique ability to allow more potassium flow into the cell than out, its activity is essential for maintaining the electrical stability of cells. The channel's function is modulated by extracellular potassium levels and can be inhibited by internal magnesium or extracellular barium or cesium.

Therapeutic significance:

Kir2.1 is implicated in critical cardiac conditions including Long QT syndrome 7, Short QT syndrome 3, and familial Atrial fibrillation 9. These disorders highlight the channel's significance in cardiac rhythm regulation, where dysfunction can lead to life-threatening arrhythmias. Understanding Kir2.1's role offers a pathway to novel therapeutic strategies targeting these cardiac abnormalities.