Focused On-demand Library for Histone-lysine N-methyltransferase EHMT1

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9H9B1

UPID:

EHMT1_HUMAN

Alternative names:

Euchromatic histone-lysine N-methyltransferase 1; G9a-like protein 1; Histone H3-K9 methyltransferase 5; Lysine N-methyltransferase 1D

Alternative UPACC:

Q9H9B1; B1AQ58; B1AQ59; Q86X08; Q8TCN7; Q96F53; Q96JF1; Q96KH4

Background:

Histone-lysine N-methyltransferase EHMT1, also known as Euchromatic histone-lysine N-methyltransferase 1, plays a pivotal role in chromatin structure and gene expression. It specifically targets 'Lys-9' of histone H3, marking it for epigenetic transcriptional repression. This enzyme is crucial for DNA methylation and cell cycle transition from G0 to G1, indicating its broad impact on cellular function.

Therapeutic significance:

EHMT1's mutation leads to Kleefstra syndrome 1, characterized by intellectual disability, developmental delay, and various physical anomalies. Understanding EHMT1's role could unveil new therapeutic strategies for managing or potentially treating Kleefstra syndrome 1 and related epigenetic disorders.