Focused On-demand Library for Solute carrier family 12 member 5

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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

Reaxense

upacc

Q9H2X9

UPID:

S12A5_HUMAN

Alternative names:

Electroneutral potassium-chloride cotransporter 2; K-Cl cotransporter 2; Neuronal K-Cl cotransporter

Alternative UPACC:

Q9H2X9; A2RTX2; Q5VZ41; Q9H4Z0; Q9ULP4

Background:

Solute carrier family 12 member 5, also known as the electroneutral potassium-chloride cotransporter 2 (K-Cl cotransporter 2), plays a pivotal role in neuronal Cl(-) homeostasis. It mediates potassium-chloride cotransport in mature neurons, essential for maintaining low neuronal Cl(-) levels. This function is crucial for the hyperpolarization and inhibition of neurons following GABA-A and glycine receptor activation. Additionally, it contributes to dendritic spine formation and maturation, highlighting its significance in neural architecture and function.

Therapeutic significance:

The protein is implicated in severe neurological disorders, including Developmental and epileptic encephalopathy 34 and Epilepsy, idiopathic generalized 14. These conditions are characterized by refractory seizures and cognitive impairments, linked to mutations affecting the gene encoding this cotransporter. Understanding its role could lead to novel therapeutic strategies targeting these debilitating epilepsies, offering hope for improved treatments and outcomes.