Focused On-demand Library for ATP-sensitive inward rectifier potassium channel 11

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by 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 employ our advanced, specialised process to create targeted libraries for ion channels.


 

Fig. 1. The screening workflow of Receptor.AI

This process includes comprehensive molecular simulations of the ion channel in its native membrane environment, depicting its open, closed, and inactivated states, and ensemble virtual screening that accounts for conformational mobility in each state. Tentative binding pockets are investigated inside the pore, at the gating region, and in allosteric sites to cover the full spectrum of possible mechanisms of action.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
Q14654

UPID:
KCJ11_HUMAN

ALTERNATIVE NAMES:
IKATP; Inward rectifier K(+) channel Kir6.2; Potassium channel, inwardly rectifying subfamily J member 11

ALTERNATIVE UPACC:
Q14654; B4DWI4; E9PNK0; Q2M1H7; Q58EX3; Q8IW96

BACKGROUND:
The ATP-sensitive inward rectifier potassium channel 11, or Kir6.2, is integral to potassium ion regulation across cell membranes. Governed by G proteins and interacting with ABCC9, Kir6.2 forms KATP channels, vital for the heart and smooth muscle cells' electrical activity. Its activity is influenced by extracellular potassium levels and internal magnesium, highlighting its complex regulatory mechanism.

THERAPEUTIC SIGNIFICANCE:
Variants in KCNJ11 are implicated in critical health conditions such as familial hyperinsulinemic hypoglycemia and neonatal diabetes mellitus. These associations with metabolic and insulin-related disorders position KCNJ11 as a key target for developing novel therapeutic interventions. Understanding the role of KCNJ11 could open doors to potential therapeutic strategies.

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