Scientific Reviews
Product Guides
Blogs
Topics
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
7 Results for "
cryptic pocket
" in MedChemExpress (MCE) Product Catalog:
Products (7)
7 Results for "cryptic pocket" in MCE Product Catalog:
Cat. No.: HY-159805
CAS No.: 2813260-27-2
CDK2-IN-31 is a CCNE1:CDK2 complex inhibitor with an IC50 of 0.13 μM. CDK2-IN-31 binds to a cryptic allosteric pocket at the CCNE1:CDK2 interface, inducing structural rearrangements of the CDK2 A-loop that disrupt the kinase's active conformation and interfere with substrate binding. CDK2-IN-31 inhibits phosphorylation of retinoblastoma protein 1 (RB1) in CCNE1-dependent ovarian cancer cells. CDK2-IN-31 impairs coenrichment of protein PRC1 with CCNE1-N112C:CDK2 complexes. CDK2-IN-31 can be used for the research of ovarian cancer .
Synonyms: A1AT modulator 1
Target:
Research Areas:
GSK716 (A1AT modulator 1) is an orally active Z α1-antitrypsin (Z-A1AT) inhibitor with a pIC50 of 8.3. GSK716 binds a cryptic Z α1-antitrypsin pocket, stabilizes monomeric folding intermediates, blocks polymerization, and increases monomer secretion. GSK716 acts on select sensitive α1-antitrypsin variants but fails to affect resistant variants. GSK716 can be used for the research of α1-antitrypsin deficiency and α1-antitrypsin deficiency-associated liver disease .
Cat. No.: HY-123853
CAS No.: 2101206-81-7
Target:
Research Areas:
CAM4066 is a potent CK2α inhibitor, with an IC50 value of 300 nM. CAM4066 exhibits high selectivity, with IC50 values of 22.35, 43.55, and > 50 μM for HIPK3, DAPK3, and CLK2, respectively. CAM4066 shows no cell activity. CAM4066 can be used for the development of highly potent CK2 inhibitors .
Cat. No.: HY-182346
Target:
Research Areas:
FBPase-IN-7 is a fructose-1,6-bisphosphatase (FBPase) inhibitor with an IC50 of 0.75 μM. FBPase-IN-7 binds to a cryptic allosteric pocket of FBPase, induces conformational rearrangement of key residues, forms a hydrogen-bond network, and disrupts substrate catalysis. FBPase-IN-7 confirms cellular stabilizes HuFBPase in hepatic cells. FBPase-IN-7 has hypoglycemic activity. FBPase-IN-7 can be used for the research of type 2 diabetes .
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-180900
CAS No.: 2249005-28-3
Target:
Research Areas:
Z3071585108 is a small molecule binder of the LAG-3 D1 domain with Kd values measured for the MST-TRIC channel and spectral shift detection of 59.2 and 56.1 μM respectively. Z3071585108 partially inhibits the binding of LAG-3 to MHCII, with an EC₅₀ of 42.9 μM. Z3071585108 can be used for the study of small molecule immunotherapies targeting LAG-3 .
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.
-
-
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
