Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.
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.
We utilise our cutting-edge, exclusive workflow to develop 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P20807
UPID:
CAN3_HUMAN
Alternative names:
Calcium-activated neutral proteinase 3; Calpain L3; Calpain p94; Muscle-specific calcium-activated neutral protease 3; New calpain 1
Alternative UPACC:
P20807; A6H8K6; Q7L4R0; Q9BQC8; Q9BTU4; Q9Y5S6; Q9Y5S7
Background:
Calpain-3, also known as calcium-activated neutral proteinase 3, plays a pivotal role in muscle function through its calcium-regulated non-lysosomal thiol-protease activity. It is involved in the proteolytic cleavage of CTBP1 and the degradation of p53/TP53, highlighting its significance in cellular processes.
Therapeutic significance:
Calpain-3's mutation is linked to muscular dystrophy, limb-girdle, autosomal recessive 1, and autosomal dominant 4, diseases characterized by muscle weakness and atrophy. Understanding Calpain-3's role could lead to novel therapeutic strategies for these muscular dystrophies.