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Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!2025-02-06
5 Results for "
shape complementarity
" in MedChemExpress (MCE) Product Catalog:
Products (5)
5 Results for "shape complementarity" in MCE Product Catalog:
Target:
Research Areas:
NR162 is a selective CASK (Ca 2+/calmodulin-dependent Ser/Thr kinase) inhibitor with an IC50 of 80 nM and a Kd of 22 nM. NR162 shows about 50-fold selectivity for CASK than TYRO3. NR162 targets the unique GFG motif of CASK and has excellent shape complementarity to the CASK ATP binding pocket. NR162 can be used for the research of neurological diseases .
Cat. No.: HY-145708
CAS No.: 1801157-64-1
Research Areas:
Dual AChE-MAO B-IN-2 is a potent AChE and MAO B dual inhibitor with IC50s of 0.12 µM and 0.01 µM for b>AChE and MAO B, respectively. Dual AChE-MAO B-IN-2 has the potential for the research of Alzheimer’s disease .
Cat. No.: HY-124987
CAS No.: 2225834-49-9
Target:
Research Areas:
MRS4458 is a P2Y14 receptor antagonist with anti-inflammatory activity. MRS4458 mediates inflammatory activity by activating the motility of neutrophils. The design of MRS4458 is based on the interaction with the P2Y14 receptor and optimized by molecular dynamic simulation. MRS4458 performs well in terms of shape and complementarity with the receptor. The prediction that the 5-phenyl group of MRS4458 is substituted with thiophene is generally consistent with empirical results. The biological activity of MRS4458 was verified by fluorescence assay, showing its potent antagonistic effect .
Cat. No.: HY-L942
1,632 compounds
Unlike highly conserved orthosteric sites, allosteric sites exhibit low conservation, high hydrophobicity, weak polarity, confined geometry, and dynamic cryptic properties. Rather than rigid keyhole-like cavities, they typically appear as flexible grooves, subunit interface clefts, or shallow depressions formed by protein conformational changes.
Based on the dynamic, hydrophobic, and elongated nature of allosteric pockets, MCE has carried out targeted fragment modification and screening under strict physicochemical criteria: MW 120–280 Da, HBD ≤ 2, HBA ≤ 3, PSA 30–80 Ų, rotatable bonds ≤ 2, cLogP 1–3.5. High 3D diversity was further ensured by PMI analysis, yielding fragments with excellent shape complementarity to allosteric pockets.
This library contains 1,800 structurally diverse, drug-like fragments, this library supports allosteric drug development and pocket optimization. It significantly improves screening hit rates and enables efficient, precise early-stage R&D of allosteric drugs.
Cat. No.: HY-L941
4,231 compounds
Orthosteric sites are highly conserved, leading to poor subtype selectivity, off-target toxicity and drug resistance in traditional drugs. By contrast, allosteric sites show low conservation, high hydrophobicity, weak polarity, confined geometry and dynamic cryptic properties, granting modulators high selectivity, functional tunability and safety. Thus, allosteric therapy has become a major focus in drug discovery.
MCE curated nearly 1,000 clinical-stage allosteric modulators, analyzed PDB complex structures to identify key pharmacophores and privileged scaffolds, then designed and filtered compounds using rational “scaffold derivation + physicochemical screening” with strict property criteria. The resulting compounds show high rigidity and shape complementarity to shallow, dynamic, hydrophobic allosteric pockets.
This library comprises 4,315 diverse, lead-like compounds ideal for allosteric drug discovery and target screening, covering kinases, GPCRs and more. All are analogs of clinical-stage molecules with similarity > 0.6, combining high druggability and allosteric binding potential to support efficient early-stage R&D.
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Protocols
Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!A suitable model is crucial in drug screening experiments. Organs can mimic the three-dimensional functional structure of internal organs, have similar spatial organization to corresponding organs, maintain some key characteristics, and reproduce some physiological functions. They are widely used for modeling and personalized drug screening physiological functions.2025-02-06
