Focused On-demand Library for Potassium voltage-gated channel subfamily H member 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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 use our state-of-the-art dedicated workflow for designing 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.

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

Q12809

UPID:

KCNH2_HUMAN

Alternative names:

Eag homolog; Ether-a-go-go-related gene potassium channel 1; Voltage-gated potassium channel subunit Kv11.1

Alternative UPACC:

Q12809; A5H1P7; C4PFH9; D3DX04; O75418; O75680; Q708S9; Q9BT72; Q9BUT7; Q9H3P0

Background:

The Potassium voltage-gated channel subfamily H member 2, also known as Kv11.1, plays a crucial role in cardiac electrophysiology. It forms the alpha subunit of voltage-gated inwardly rectifying potassium channels, modulating heart rhythm through IKr currents. Its activity is influenced by cAMP levels and subunit assembly, with mutations affecting cardiac function.

Therapeutic significance:

Kv11.1 is implicated in Long QT syndrome 2 and Short QT syndrome 1, conditions leading to arrhythmias and sudden death. Understanding its role could pave the way for targeted therapies, potentially correcting the underlying electrical disturbances in these syndromes.