Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q9BV79
UPID:
MECR_HUMAN
Alternative names:
2-enoyl thioester reductase; Nuclear receptor-binding factor 1
Alternative UPACC:
Q9BV79; B3KT72; Q5SYU0; Q5SYU1; Q5SYU2; Q6IBU9; Q9Y373
Background:
Enoyl-[acyl-carrier-protein] reductase, mitochondrial, also known as 2-enoyl thioester reductase and Nuclear receptor-binding factor 1, plays a crucial role in mitochondrial fatty acid synthesis. It catalyzes the NADPH-dependent reduction of trans-2-enoyl thioesters, showing a preference for medium-chain substrates. This enzyme is pivotal in providing the octanoyl chain for lipoic acid biosynthesis, which is essential for protein lipoylation and mitochondrial respiratory activity, especially in Purkinje cells.
Therapeutic significance:
The enzyme's dysfunction is linked to Dystonia, childhood-onset, with optic atrophy and basal ganglia abnormalities, a neurologic disorder characterized by dystonia, basal ganglia degeneration, and optic atrophy. Understanding the role of Enoyl-[acyl-carrier-protein] reductase could open doors to potential therapeutic strategies for this and related disorders.