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.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.
We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P52895
UPID:
AK1C2_HUMAN
Alternative names:
3-alpha-HSD3; Chlordecone reductase homolog HAKRD; Dihydrodiol dehydrogenase 2; Dihydrodiol dehydrogenase/bile acid-binding protein; Type III 3-alpha-hydroxysteroid dehydrogenase
Alternative UPACC:
P52895; A8K2N9; B4DKR9; Q14133; Q5SR16; Q7M4N1; Q96A71
Background:
Aldo-keto reductase family 1 member C2 (AKR1C2) is a versatile enzyme, catalyzing the reduction of ketosteroids to hydroxysteroids. It plays a pivotal role in steroid hormone metabolism, affecting the levels of androgens and estrogens. AKR1C2 exhibits broad positional specificity, impacting various steroid positions and contributing to the conversion of potent androgens into less active forms.
Therapeutic significance:
The enzyme's involvement in 46,XY sex reversal 8, a disorder of sex development, underscores its clinical relevance. By affecting gene variants, AKR1C2's dysfunction leads to phenotypic discrepancies, highlighting its potential as a target for therapeutic intervention in sex development disorders.