Focused On-demand Library for Cytochrome P450 11B2, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

P19099

UPID:

C11B2_HUMAN

Alternative names:

Aldosterone synthase; Aldosterone-synthesizing enzyme; CYPXIB2; Corticosterone 18-monooxygenase, CYP11B2; Cytochrome P-450Aldo; Cytochrome P-450C18; Steroid 11-beta-hydroxylase, CYP11B2; Steroid 18-hydroxylase

Alternative UPACC:

P19099; B0ZBE4; Q16726

Background:

Cytochrome P450 11B2, mitochondrial, also known as Aldosterone synthase, plays a pivotal role in the biosynthesis of aldosterone, a key hormone in regulating blood pressure and electrolyte balance. This enzyme catalyzes the conversion of 11-deoxycorticosterone to aldosterone through a series of oxidative reactions, essential for maintaining salt and water homeostasis.

Therapeutic significance:

Mutations in the gene encoding Aldosterone synthase lead to disorders like Corticosterone methyloxidase 1 and 2 deficiencies, and familial hyperaldosteronism. These conditions underscore the enzyme's critical role in aldosterone biosynthesis and present opportunities for targeted therapeutic interventions to correct aldosterone imbalances.