Focused On-demand Library for CREB-binding protein

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


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
Receptor.AI
 
UPACC
Q92793

UPID:
CBP_HUMAN

ALTERNATIVE NAMES:
Histone lysine acetyltransferase CREBBP; Protein-lysine acetyltransferase CREBBP

ALTERNATIVE UPACC:
Q92793; D3DUC9; O00147; Q16376; Q4LE28

BACKGROUND:
CREB-binding protein (CREBBP) serves as a crucial enzyme in the acetylation of histones and non-histone proteins, facilitating specific tagging for transcriptional activation. Its interactions with various proteins, including DDX21, FBL, and POLR1E/PAF53, highlight its versatile role in gene expression regulation. Furthermore, CREBBP's involvement in circadian transcriptional coactivation and nucleotide excision repair processes underscores its multifaceted function in cellular homeostasis.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of CREB-binding protein could open doors to potential therapeutic strategies. Its direct association with diseases such as Rubinstein-Taybi syndrome 1 and Menke-Hennekam syndrome 1, through gene variants, underscores the therapeutic potential of targeting CREBBP. Developing inhibitors or modulators of CREBBP could provide novel treatments for these genetic disorders, emphasizing the importance of further research into its biological mechanisms.

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