Focused On-demand Library for Cyclin-dependent kinase inhibitor 1B

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.

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.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P46527

UPID:

CDN1B_HUMAN

Alternative names:

Cyclin-dependent kinase inhibitor p27; p27Kip1

Alternative UPACC:

P46527; Q16307; Q5U0H2; Q9BUS6

Background:

Cyclin-dependent kinase inhibitor 1B, also known as p27Kip1, plays a pivotal role in cell cycle regulation. It inhibits CDK2 activity when bound to cyclin A, contributing to cell cycle G1 arrest. This protein is a potent inhibitor of cyclin E- and A-CDK2 complexes and is involved in the modulation of CCND1-CDK4 complex activation, acting as both an inhibitor and activator.

Therapeutic significance:

The protein's involvement in Multiple endocrine neoplasia 4, a cancer syndrome of the thyroid, underscores its potential as a therapeutic target. Understanding the role of Cyclin-dependent kinase inhibitor 1B could open doors to novel strategies for treating this and potentially other related diseases.