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Results for "

secondary structure

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Amino Acid Derivatives (1) Amyloid-β (2) Antibiotic (1) Apoptosis (1) Biochemical Assay Reagents (4) Cholinesterase (ChE) (1) DNA/RNA Synthesis (1) Drug Derivative (1) Drug Intermediate (1) Endogenous Metabolite (5) Flavivirus (1) G-quadruplex (1) Glycosidase (3) Liposome (1) Microtubule/Tubulin (1) Reactive Oxygen Species (ROS) (1) Reference Standards (1) SARS-CoV (3) Telomerase (1) Toll-like Receptor (TLR) (3) Transmembrane Glycoprotein (1) TRP Channel (1) Tyrosinase (2)
By Research Areas:	Cancer (6) Infection (5) Inflammation/Immunology (3) Metabolic Disease (5) Neurological Disease (2)
Oligonucleotides:	Nucleoside Analogs (1) CpG ODNs (3) Uridine (1) Cationic Lipids (1)

Inhibitors & Agonists

Screening Libraries

Biochemical Assay Reagents

Peptides

Natural
Products

Oligonucleotides

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-108477

TMPyP4 tosylate Maximum Cited Publications 10 Publications Verification TMP 1363	G-quadruplex Telomerase Cholinesterase (ChE) SARS-CoV	Cancer
TMPyP4 tosylate (TMP 1363) is a quadruplex-specific ligand. TMPyP4 tosylate inhibits the interaction between G-quadruplexes and IGF-1. TMPyP4 tosylate is a telomerase inhibitor and inhibits cancer cells proliferation. TMPyP4 tosylate is also a stabilizer of nucleic acid secondary structure and an acetylcholinesterase inhibitor. Besides, TMPyP4 tosylate has antiviral activity against SARS-CoV-2 .

HY-W020780

mPEG5000-Mal mPEG5000-Maleimide	Biochemical Assay Reagents	Cancer
mPEG5000-Mal (mPEG5000-Maleimide) is a PEG-derived selective covalent binding agent for sulfhydryl groups (RSGs), which can form irreversible thioether bonds with sulfhydryl groups under near-neutral conditions via the maleimide group. The mechanism of action of mPEG5000-Mal can be divided into two categories: firstly, as an enzyme modifier, it binds to target proteins through hydrophobic interactions, hydrogen bonds, and van der Waals forces, altering the protein's secondary structure; secondly, as a nanoparticle surface modifier, it covalently binds to sulfhydryl groups on the surface of red blood cells, changing the surface properties and morphology of the red blood cells, leading to their phagocytosis by macrophages of the reticuloendothelial system. mPEG5000-Mal can react with free cysteine in proteins, increasing the apparent molecular weight of the modified protein by 10-15 kDa for detection purposes. mPEG5000-Mal can enhance the thermal stability and catalytic activity of enzymes, and improve the macrophage targeting of nanoparticles, enabling targeted drug delivery. mPEG5000-Mal can be applied in enzyme engineering research in the food industry and in oncology, assisting radiotherapy by inhibiting tumor-associated macrophage infiltration and enhancing anti-tumor immune responses .

HY-164899

2A3 2-aminopyridine-3-carboxylic acid imidazolide	Transmembrane Glycoprotein	Cancer
2A3 (2-aminopyridine-3-carboxylic acid imidazolide) is a T cell activator that specifically binds to CEACAM6 and CEACAM5. 2A3 exhibits enzymatic activity that catalyzes the glucuronidation of specific substrates (e.g., 1-naphthol), and possesses significant cytotoxic activity. When integrated into CAR T cells or used alone, 2A3 acts by inducing cytokine release, degranulation, and direct cytotoxicity. 2A3 kills pancreatic and breast cancer cells with high target antigen expression in vitro, and significantly inhibits the growth of pancreatic cancer xenografts in vivo. 2A3 broadly targets malignant tumors with overexpressed CEACAM5, CEACAM6, or co-expressed both, and shows high expression mainly in tissues such as the liver and colon. 2A3 serves as an important research tool for the immunotherapy of pancreatic and breast cancer . 2A3 is a novel SHAPE reagent, which can be used for the analysis of RNA structure both in vitro and in vivo . 2A3 is an electrophilic chemical probe that acylates the 2'-OH in the RNA backbone. 2A3 can be used for RNA SHAPE-MaP experiments and is capable of analyzing the RNA secondary structures at single nucleotide resolution.

HY-W009444

5-Methyluridine 1 Publications Verification	Endogenous Metabolite	Others
5-Methyluridine (m ⁵U) is an RNA modified nucleotide generated by RNA methyltransferases (such as TrmA and RumA), which mainly targets specific uracil sites in RNA molecules such as the T arm of tRNA and rRNA. 5-Methyluridine relies on enzyme recognition of RNA secondary/tertiary structures (such as the T loop of tRNA or the specific stem-loop structure of rRNA) and participates in physiological processes such as translation accuracy and ribosome function by stabilizing RNA folding or regulating base pairing .

HY-137265

Aminomethyltrioxsalen hydrochloride	Flavivirus	Infection
Aminomethyltrioxsalen hydrochloride is a psoralen derivative and nucleic acid intercalator. Aminomethyltrioxsalen hydrochloride can penetrate intact cells and react with nucleic acid secondary structures in vivo without disrupting the tissue structure of natural nucleoproteins. Aminomethyltrioxsalen hydrochloride inactivates viruses by crosslinking nucleic acid pyrimidine residues after exposure to UV-A radiation. Aminomethyltrioxsalen hydrochloride can be used in research related to dengue virus infection .

HY-113138

3-Methyluridine 1 Publications Verification N3-Methyluridine	Endogenous Metabolite	Metabolic Disease
3-Methyluridine (m ³U; N3-Methyluridine) is a methylated nucleotide present in ribosomal RNA (rRNA), mainly targeting specific base sites of RNA molecules such as 23S rRNA. 3-Methyluridine can introduce a methyl group at the N3 position of uracil, affecting the secondary structure stability and base pairing ability of RNA, and regulating ribosome function. For example, it affects ribosomal subunit binding and tRNA interaction. 3-Methyluridine is often used as a key raw material for the synthesis of modified nucleotides, and is used to construct RNA oligonucleotides containing methylation modifications to study the effects of RNA methylation on gene expression and drug resistance .

HY-W004864

Fmoc-(S)-2-(4-pentenyl)Ala-OH	Amino Acid Derivatives	Others
Fmoc-(S)-2-(4-pentenyl) Ala-OH is an Fmoc-protected unnatural amino acid. Fmoc-(S)-2-(4-pentenyl) Ala-OH can be used for polypeptide synthesis, such as NYAD-13 (HY-P10834) .

HY-W012908

DL-Proline	Biochemical Assay Reagents	Infection Cancer
DL-Proline is a racemic mixture of D-Proline and L-Prolin. DL-Proline is a cyclic imino acid with a five-membered ring structure. DL-Proline is a key structural unit in peptide synthesis. DL-Proline can stabilize the β-turn conformation and affect the secondary structure of the peptide. DL-Proline has biological activities such as regulating peptide conformation and enhancing the stability of cyclic peptides. DL-Proline can be used to study diseases related to peptide structure and function, such as cancer and bacterial infection .

HY-W004812

BOC-(1R,3S)-3-aminocyclopentane carboxylic acid (1S,3S)-3-[(tert-Butoxycarbonyl)amino]cyclopentanecarboxylic acid	Drug Intermediate SARS-CoV	Infection
BOC-(1R,3S)-3-aminocyclopentane carboxylic acid ((1S,3S)-3-[(tert-Butoxycarbonyl)amino]cyclopentanecarboxylic acid) is a conformationally constrained peptide building block and a key component of SARS-CoV-2 main protease (Mpro) inhibitors. When incorporated into macrocyclic peptides, BOC-(1R,3S)-3-aminocyclopentane carboxylic acid not only helps generate high-affinity Mpro inhibitors by preorganizing the secondary structure of peptides, but also exerts sequence-dependent functional inhibition on the hydrolytic activity of Mpro. BOC-(1R,3S)-3-aminocyclopentane carboxylic is widely used in COVID-19-related research .

HY-153840A

ODN INH 18 sodium	Toll-like Receptor (TLR)	Inflammation/Immunology
ODN INH-18 sodium is a linear 24-mer class B INH-ODN in which the 5' INH-ODN 4084-F sequence was followed by a random stretch of 12 nucleotides lacking the ability to form significant secondary structures. ODN INH-18 sodium showes inhibitory potency for TLR9 ligand-induced IFN-α production.

HY-N8671

Withanoside V	Amyloid-β Apoptosis Reactive Oxygen Species (ROS) SARS-CoV	Infection Neurological Disease
Withanoside V is a blood-brain barrier-permeable withanolide derivative . Withanoside V binds strongly to Sudlow I (domain IIA) of human serum albumin (HSA) to form a stable complex and alter the secondary structure of albumin, thereby increasing helix content and reducing β-sheet and random coil. Withanoside V binds to Aβ (1-42) to block the interaction between monomers and subsequent aggregation. Withanoside V inhibits the viability of neuroblastoma cells, reduces the number of apoptotic cells induced by Aβ (1-42), and decreases ROS production. Withanoside V inhibits SARS-CoV-2 M_pro. Withanoside V can be used for research on Alzheimer's disease and coronavirus disease 2019 .

HY-142981

Dioctadecylamine DODA	Liposome	Others
Dioctadecylamine (DODA) is a secondary amine that has been shown to self-organize in plate-like structures in aqueous solution. Dioctadecylamine exhibits sufficiently hydrophobic properties of nanoparticles and good dispersibility in nonpolar solvent. Dioctadecylamine does not form a monolayer above pH 3.9 .

HY-153840

ODN INH 18	Toll-like Receptor (TLR)	Inflammation/Immunology
ODN INH-18 is a linear 24-mer class B INH-ODN in which the 5' INH-ODN 4084-F sequence was followed by a random stretch of 12 nucleotides lacking the ability to form significant secondary structures. ODN INH-18 showes inhibitory potency for TLR9 ligand-induced IFN-α production.

HY-N5158B

(5S)-Neosamine C	Antibiotic Endogenous Metabolite	Infection
(5S)-Neosamine C is an aminocyclic alcohol antibiotic derived from microbial secondary metabolites. (5S)-Neosamine C has a cyclized structure and can be used for biosynthesis of Neomycins (HY-B0470).

HY-155247

Tyrosinase-IN-14	Tyrosinase	Others
Tyrosinase-IN-14 (compound 7m) is a tyrosinase inhibitor that reduces the catalytic activity of tyrosinase by changing its secondary structure. Tyrosinase-IN-14 has low cytotoxicity and anti-browning activity in fruits. Tyrosinase-IN-14 effectively inhibits banana browning during storage .

HY-149668

α-Glucosidase-IN-41	Glycosidase	Metabolic Disease
α-Glucosidase-IN-41 (compound 5o) is a potent α-glucosidase inhibitor. α-Glucosidase-IN-41 can arise the changed secondary structure of α-Glu to hinder enzyme catalytic activity. α-Glucosidase-IN-41 can be used for diabetes mellitus research .

HY-153840B

ODN INH 18 triethylamine	Toll-like Receptor (TLR)	Inflammation/Immunology
ODN INH-18 triethylamine is a linear 24-mer class B INH-ODN in which the 5' INH-ODN 4084-F sequence was followed by a random stretch of 12 nucleotides lacking the ability to form significant secondary structures. ODN INH-18 triethylamine showes inhibitory potency for TLR9 ligand-induced IFN-α production.

HY-158235

Tyrosinase-IN-27	Tyrosinase	Others
Tyrosinase-IN-27 (compound 6f) is a tyrosinase (TYR) inhibitor (IC₅₀: 0.88 μM) that statically quenches TYR. Tyrosinase-IN-27 increases the hydrophobicity of the enzyme microenvironment by binding to TYR, reducing the content of α-helices in the enzyme and changing its secondary structure. Tyrosinase-IN-27 can be used in the food industry to effectively inhibit the browning of lotus root slices. .

HY-P10035

β Amyloid(28-35) human	Amyloid-β	Neurological Disease
β Amyloid(28-35) human is a β-amyloid peptide (Abeta), a lipid-induced amyloid core fragment. β Amyloid oligomers are neurotoxic, and β Amyloid(28-35) human can interact with neuronal membranes, regulate secondary structure and neurotoxicity, and cause Alzheimer's disease. β Amyloid(28-35) human has anisotropic effects on the acidic phospholipid DPH, resulting in enhanced internal fluidity of lipid membrane bilayers .

HY-149579

α-Glucosidase-IN-36	Glycosidase	Metabolic Disease
α-Glucosidase-IN-36 (compound 5g) is a potent α-glucosidase inhibitor, with an IC₅₀ of 6.69 ± 0.18 μM, K_i and K_is of 1.65 μM and 4.54 μM, respectively. α-Glucosidase-IN-36 may inhibit α-glucosidase activity by binding with its active site as well as changing the secondary structure of α-glucosidase. α-Glucosidase-IN-36 can be used for type 2 diabetes mellitus (T2DM) research .

HY-168326

Antiproliferative agent-64	DNA/RNA Synthesis Microtubule/Tubulin	Cancer
Antiproliferative agent-64 (Compound 76) is an inhibitor for eukaryotic translation initiation factor 4E (eIF4E), that block the secondary structure of mRNA, thereby inhibiting protein translation. Antiproliferative agent-64 inhibits the 5' untranslated region (5'UTR) of c-Myc (c-myc 5'UTR) with an EC₅₀ of 1.2 nM, inhibits 5'UTR encoding tubulin (tub 5'UTR) with an EC₅₀ of 40 nM. Antiproliferative agent-64 inhibits the proliferation of MDA-MB-231 with an EC₅₀ of 7 nM .

HY-N12476

Tenaxin II	Drug Derivative	Others
Tenaxin II (Compound 3) is a flavonoid compound found in the Scutellaria baicalensis Georgi. Flavonoids are a class of plant secondary metabolites with polyphenol structures, possessing antioxidant, anti-inflammatory, antimutagenic and anticarcinogenic properties, as well as the ability to regulate the function of key cellular enzymes .

HY-W401062

2-Undecyloxirane 1,2-Epoxytridecane	Biochemical Assay Reagents	Others
2-Undecyloxirane (1,2-Epoxytridecane) is a chemical reagent featuring an epoxy group on a C11 chain. The epoxy group undergoes ring opening in the presence of nucleophiles to form a branched structure containing a secondary alcohol. Compounds such as this may be used as intermediates in building lipids for use in lipid nanoparticles.

HY-163113

Anticancer agent 180	Endogenous Metabolite	Cancer
Anticancer agent 180 (compound 4) is a secondary metabolite present in fungal strains and extracted through physical interaction with Streptomyces sp. Anticancer agent 180 has potential anti-tumor activity and can inhibit the migration of MDA-MB-231 breast cancer cells .

HY-126563

Phyllospadine	Others	Others
Phyllospadine (Compound I) is a flavonoidal alkaloid found in the sea-grass Phyllospadix iwatensis. Flavonoids constitute a class of plant secondary metabolites characterized by a polyphenolic structure; they possess antioxidant, anti-inflammatory, anti-mutagenic, and anti-carcinogenic properties, as well as the capacity to modulate the functions of key cellular enzymes, finding application in the treatment of diseases such as cancer, Alzheimer's disease, and atherosclerosis .

HY-N12639

β-Sanshool	TRP Channel	Others
β-Sanshool is found in Zanthoxylum bungeanum and has a unique pungent taste. β-Sanshool is a TRPV1 activator that activates TRPV1 to increase intracellular calcium concentration. β-Sanshool has antioxidant effects and enhances free radical scavenging activity. β-Sanshool increases the thermal denaturation temperature and stabilizes protein structures. β-Sanshool induces sensory experiences of numbness and bitterness .

HY-178383

α-Glucosidase-IN-98	Glycosidase	Metabolic Disease
α-Glucosidase-IN-98 is a potent orally active α-Glucosidase inhibitor with an IC₅₀ of 18.1 μM. α-Glucosidase-IN-98 reversibly binds with α-Glucosidase via hydrogen bonds, electrostatic interactions and hydrophobic effects, which induces significant conformational alterations in the secondary structure of α-Glucosidase. α-Glucosidase-IN-98 decreases postprandial hyperglycemia in Starch (HY-B2225B)/Sucrose (HY-B1779)-challenged mice. α-Glucosidase-IN-98 can be used for type 2 diabetes mellitus (T2DM) research .

HY-113138R

3-Methyluridine (Standard) N3-Methyluridine (Standard)	Endogenous Metabolite Reference Standards	Metabolic Disease
3-Methyluridine (Standard) is the analytical standard of 3-Methyluridine. This product is intended for research and analytical applications. 3-Methyluridine (m3U; N3-Methyluridine) is a methylated nucleotide present in ribosomal RNA (rRNA), mainly targeting specific base sites of RNA molecules such as 23S rRNA. 3-Methyluridine can introduce a methyl group at the N3 position of uracil, affecting the secondary structure stability and base pairing ability of RNA, and regulating ribosome function. For example, it affects ribosomal subunit binding and tRNA interaction. 3-Methyluridine is often used as a key raw material for the synthesis of modified nucleotides, and is used to construct RNA oligonucleotides containing methylation modifications to study the effects of RNA methylation on gene expression and drug resistance .

HY-N18262

Humulinone	Biochemical Assay Reagents	Others
Humulinone is a foam-enhancing agent. Humulinone interacts with Protein Z, with a binding constant of 1.64 × 10 ⁵ M ^-1. Humulinone improves the foamability, foam stability and foam texture of Protein Z. Humulinone can be used in beer research .

Cat. No.	Product Name

HY-L0119V

Asinex PPI Pre-Plated Library	3,253 compounds
Protein protein interactions (PPI) have pivotal roles in life processes. The studies showed that aberrant PPI are associated with various diseases. However, the design of modulators targeting PPI still faces tremendous challenges, such the difficult PPI interfaces for the drug design, lack of ligands reference, lack of guidance rules for the PPI modulators development and high-resolution PPI proteins structures. The PPI Library comprises molecules of various sizes, frameworks, and shapes ranging from fragment-like entities to macrocyclic derivatives designed as secondary structure mimetics or as epitope mimetics. The designs cover β-turn / loop mimetics and α-helix mimetics. Since helices present at the interface in 62% of all protein-protein interactions. This library focused on designs including mimics with the substitution geometry of an a-helices, as well as designs that mimic the location of “hot-spot” side chains in helix-mediated PPIs.

Asinex PPI Pre-Plated Library

3,253 compounds

Protein protein interactions (PPI) have pivotal roles in life processes. The studies showed that aberrant PPI are associated with various diseases. However, the design of modulators targeting PPI still faces tremendous challenges, such the difficult PPI interfaces for the drug design, lack of ligands reference, lack of guidance rules for the PPI modulators development and high-resolution PPI proteins structures.

The PPI Library comprises molecules of various sizes, frameworks, and shapes ranging from fragment-like entities to macrocyclic derivatives designed as secondary structure mimetics or as epitope mimetics. The designs cover β-turn / loop mimetics and α-helix mimetics. Since helices present at the interface in 62% of all protein-protein interactions. This library focused on designs including mimics with the substitution geometry of an a-helices, as well as designs that mimic the location of “hot-spot” side chains in helix-mediated PPIs.

HY-L0120V

Asinex BioDesign Library	170,269 compounds
“BioDesign” approach incorporates key structural features of known pharmacologically relevant natural products (e.g. alkaloids and other secondary metabolites) into synthetically feasible medicinal chemistry scaffolds. In order to identify the privileged pharmacophores, ring systems and linkers, we have carried out statistical analysis of structural features of natural products, marketed drugs, and drug candidates. Saturated, fused ring, spiro, and bridged systems with a tendency towards multiple chiral centers are highly privileged among natural products and marketed drugs yet these structures are very poorly represented in commercial libraries. This library addressed this market need by incorporating these privileged elements into the design of novel synthetic molecules with high molecular framework diversity, multiple stereogenic centers (≥2), and degree of saturation (Fsp3 > 0.5).

Asinex BioDesign Library

170,269 compounds

“BioDesign” approach incorporates key structural features of known pharmacologically relevant natural products (e.g. alkaloids and other secondary metabolites) into synthetically feasible medicinal chemistry scaffolds. In order to identify the privileged pharmacophores, ring systems and linkers, we have carried out statistical analysis of structural features of natural products, marketed drugs, and drug candidates.

Saturated, fused ring, spiro, and bridged systems with a tendency towards multiple chiral centers are highly privileged among natural products and marketed drugs yet these structures are very poorly represented in commercial libraries. This library addressed this market need by incorporating these privileged elements into the design of novel synthetic molecules with high molecular framework diversity, multiple stereogenic centers (≥2), and degree of saturation (Fsp3 > 0.5).

HY-L068

Flavonoids Library	576 compounds
Flavonoids are an important class of natural products; particularly, they belong to a class of plant secondary metabolites having a polyphenolic structure, widely found in fruits, vegetables and certain beverages. Flavonoids can be subdivided into different subgroups depending on the carbon of the C ring on which the B ring is attached and the degree of unsaturation and oxidation of the C ring. These subgroups are: flavones, flavonols, flavanones, flavanonols, flavanols or catechins, anthocyanins and chalcones. Flavonoids are now considered as an indispensable component in a variety of nutraceutical, pharmaceutical, medicinal and cosmetic applications. This is attributed to their anti-oxidative, anti-inflammatory, anti-mutagenic and anti-carcinogenic properties coupled with their capacity to modulate key cellular enzyme function. Naturally occurring flavonoids are known to have biological activities for use as drugs, for example, in diseases like cancer, Alzheimer’s disease (AD), atherosclerosis, etc. MCE offers a unique collection of 576 natural flavonoid compounds which is a useful tool for drug discovery as an important source of lead compounds.

Flavonoids Library

576 compounds

Flavonoids are an important class of natural products; particularly, they belong to a class of plant secondary metabolites having a polyphenolic structure, widely found in fruits, vegetables and certain beverages. Flavonoids can be subdivided into different subgroups depending on the carbon of the C ring on which the B ring is attached and the degree of unsaturation and oxidation of the C ring. These subgroups are: flavones, flavonols, flavanones, flavanonols, flavanols or catechins, anthocyanins and chalcones. Flavonoids are now considered as an indispensable component in a variety of nutraceutical, pharmaceutical, medicinal and cosmetic applications. This is attributed to their anti-oxidative, anti-inflammatory, anti-mutagenic and anti-carcinogenic properties coupled with their capacity to modulate key cellular enzyme function. Naturally occurring flavonoids are known to have biological activities for use as drugs, for example, in diseases like cancer, Alzheimer’s disease (AD), atherosclerosis, etc.

MCE offers a unique collection of 576 natural flavonoid compounds which is a useful tool for drug discovery as an important source of lead compounds.

HY-L941

Allosteric Modulator Lead‑like Compound Library	4315 compounds
Owing to the high conservation of orthosteric sites, conventional orthosteric drugs frequently suffer from poor subtype selectivity, off-target toxicity, and drug resistance, severely restricting their clinical application. In contrast, allosteric sites feature low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. These characteristics endow allosteric modulators with distinct advantages including high selectivity, functional tunability, and improved safety, making allosteric therapy a key direction in modern drug discovery. MCE has curated nearly 1,000 structurally disclosed clinical-stage allosteric modulators. By analyzing allosteric protein–ligand complex structures from the PDB database, we extracted core pharmacophores and privileged scaffolds. Adopting a rational design strategy of “scaffold derivation + allosteric physicochemical filtering”, we performed secondary screening on the derived compounds strictly following the optimal physicochemical principles for allosteric binding based on universal allosteric pocket properties: molecular weight 300–500 Da, HBD ≤ 3, HBA = 3–8, PSA = 70–120 Å², rotatable bonds ≤ 6, highly rigid scaffolds, cLogP = 1.0–3.8, and no strongly ionizable groups. The selected compounds exhibit high rigidity and shape complementarity, making them well-suited for targeting shallow, dynamic, and hydrophobic-dominated allosteric pockets. This allosteric modulator library contains 4,315 structurally diverse, lead-like compounds dedicated to allosteric drug development, allosteric site targeting, and allosteric modulator screening. It is suitable for kinases, GPCRs, and other important drug targets. All compounds are analogs of clinical-stage allosteric modulators with a similarity score > 0.6, combining excellent druggability and allosteric binding potential. It provides a highly efficient tool for early-stage allosteric drug discovery.

Allosteric Modulator Lead‑like Compound Library

4315 compounds

Owing to the high conservation of orthosteric sites, conventional orthosteric drugs frequently suffer from poor subtype selectivity, off-target toxicity, and drug resistance, severely restricting their clinical application. In contrast, allosteric sites feature low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. These characteristics endow allosteric modulators with distinct advantages including high selectivity, functional tunability, and improved safety, making allosteric therapy a key direction in modern drug discovery.

MCE has curated nearly 1,000 structurally disclosed clinical-stage allosteric modulators. By analyzing allosteric protein–ligand complex structures from the PDB database, we extracted core pharmacophores and privileged scaffolds. Adopting a rational design strategy of “scaffold derivation + allosteric physicochemical filtering”, we performed secondary screening on the derived compounds strictly following the optimal physicochemical principles for allosteric binding based on universal allosteric pocket properties: molecular weight 300–500 Da, HBD ≤ 3, HBA = 3–8, PSA = 70–120 Å², rotatable bonds ≤ 6, highly rigid scaffolds, cLogP = 1.0–3.8, and no strongly ionizable groups. The selected compounds exhibit high rigidity and shape complementarity, making them well-suited for targeting shallow, dynamic, and hydrophobic-dominated allosteric pockets.

This allosteric modulator library contains 4,315 structurally diverse, lead-like compounds dedicated to allosteric drug development, allosteric site targeting, and allosteric modulator screening. It is suitable for kinases, GPCRs, and other important drug targets. All compounds are analogs of clinical-stage allosteric modulators with a similarity score > 0.6, combining excellent druggability and allosteric binding potential. It provides a highly efficient tool for early-stage allosteric drug discovery.

HY-L0101V

FCH Group Screening Library	2,244,487 compounds
FCH Group Screening Library Collection contains about 2,244,487 lead-like compounds for biological screening. This brand new collection comprises polar molecules with pharmacologically important groups such as free carboxylic and amino groups.

Cat. No.	Product Name	Type

HY-W020780

mPEG5000-Mal mPEG5000-Maleimide	Biochemical Assay Reagents
mPEG5000-Mal (mPEG5000-Maleimide) is a PEG-derived selective covalent binding agent for sulfhydryl groups (RSGs), which can form irreversible thioether bonds with sulfhydryl groups under near-neutral conditions via the maleimide group. The mechanism of action of mPEG5000-Mal can be divided into two categories: firstly, as an enzyme modifier, it binds to target proteins through hydrophobic interactions, hydrogen bonds, and van der Waals forces, altering the protein's secondary structure; secondly, as a nanoparticle surface modifier, it covalently binds to sulfhydryl groups on the surface of red blood cells, changing the surface properties and morphology of the red blood cells, leading to their phagocytosis by macrophages of the reticuloendothelial system. mPEG5000-Mal can react with free cysteine in proteins, increasing the apparent molecular weight of the modified protein by 10-15 kDa for detection purposes. mPEG5000-Mal can enhance the thermal stability and catalytic activity of enzymes, and improve the macrophage targeting of nanoparticles, enabling targeted drug delivery. mPEG5000-Mal can be applied in enzyme engineering research in the food industry and in oncology, assisting radiotherapy by inhibiting tumor-associated macrophage infiltration and enhancing anti-tumor immune responses .

mPEG5000-Mal

mPEG5000-Maleimide

Biochemical Assay Reagents

mPEG5000-Mal (mPEG5000-Maleimide) is a PEG-derived selective covalent binding agent for sulfhydryl groups (RSGs), which can form irreversible thioether bonds with sulfhydryl groups under near-neutral conditions via the maleimide group. The mechanism of action of mPEG5000-Mal can be divided into two categories: firstly, as an enzyme modifier, it binds to target proteins through hydrophobic interactions, hydrogen bonds, and van der Waals forces, altering the protein's secondary structure; secondly, as a nanoparticle surface modifier, it covalently binds to sulfhydryl groups on the surface of red blood cells, changing the surface properties and morphology of the red blood cells, leading to their phagocytosis by macrophages of the reticuloendothelial system. mPEG5000-Mal can react with free cysteine in proteins, increasing the apparent molecular weight of the modified protein by 10-15 kDa for detection purposes. mPEG5000-Mal can enhance the thermal stability and catalytic activity of enzymes, and improve the macrophage targeting of nanoparticles, enabling targeted drug delivery. mPEG5000-Mal can be applied in enzyme engineering research in the food industry and in oncology, assisting radiotherapy by inhibiting tumor-associated macrophage infiltration and enhancing anti-tumor immune responses .

HY-142981

Dioctadecylamine DODA	Biochemical Assay Reagents
Dioctadecylamine (DODA) is a secondary amine that has been shown to self-organize in plate-like structures in aqueous solution. Dioctadecylamine exhibits sufficiently hydrophobic properties of nanoparticles and good dispersibility in nonpolar solvent. Dioctadecylamine does not form a monolayer above pH 3.9 .

Cat. No.	Product Name	Target	Research Area

HY-W004864

Fmoc-(S)-2-(4-pentenyl)Ala-OH	Amino Acid Derivatives	Others
Fmoc-(S)-2-(4-pentenyl) Ala-OH is an Fmoc-protected unnatural amino acid. Fmoc-(S)-2-(4-pentenyl) Ala-OH can be used for polypeptide synthesis, such as NYAD-13 (HY-P10834) .

HY-W012908

DL-Proline	Biochemical Assay Reagents	Infection Cancer
DL-Proline is a racemic mixture of D-Proline and L-Prolin. DL-Proline is a cyclic imino acid with a five-membered ring structure. DL-Proline is a key structural unit in peptide synthesis. DL-Proline can stabilize the β-turn conformation and affect the secondary structure of the peptide. DL-Proline has biological activities such as regulating peptide conformation and enhancing the stability of cyclic peptides. DL-Proline can be used to study diseases related to peptide structure and function, such as cancer and bacterial infection .

HY-P10035

β Amyloid(28-35) human	Amyloid-β	Neurological Disease
β Amyloid(28-35) human is a β-amyloid peptide (Abeta), a lipid-induced amyloid core fragment. β Amyloid oligomers are neurotoxic, and β Amyloid(28-35) human can interact with neuronal membranes, regulate secondary structure and neurotoxicity, and cause Alzheimer's disease. β Amyloid(28-35) human has anisotropic effects on the acidic phospholipid DPH, resulting in enhanced internal fluidity of lipid membrane bilayers .

HY-P5423C

GALA-Cys	Peptides	Others
GALA-Cys is a chemically modified GALA peptide (HY-P5423) that retains GALA functions while acquiring strong covalent conjugation capability. GALA-Cys undergoes pH-driven reversible secondary structure transition, rearranges into an amphipathic α-helix, self-oligomerizes, penetrates lipid membranes to form pores, and disrupts lipid bilayers, thereby enabling endosomal escape and cytosolic cargo delivery. GALA-Cys can be conjugated with lipid DPTE for integration into liposomes, self-assembles into a tilted monolayer on gold surfaces, and serves as a pH-responsive coating for particle surface functionalization. GALA-Cys is applicable to studies related to targeted cargo delivery .

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-W009444

5-Methyluridine 1 Publications Verification	Natural Products Classification of Application Fields Other Diseases Endogenous metabolite Disease Research Fields Source Classification	Endogenous Metabolite
5-Methyluridine (m ⁵U) is an RNA modified nucleotide generated by RNA methyltransferases (such as TrmA and RumA), which mainly targets specific uracil sites in RNA molecules such as the T arm of tRNA and rRNA. 5-Methyluridine relies on enzyme recognition of RNA secondary/tertiary structures (such as the T loop of tRNA or the specific stem-loop structure of rRNA) and participates in physiological processes such as translation accuracy and ribosome function by stabilizing RNA folding or regulating base pairing .

HY-113138

3-Methyluridine 1 Publications Verification N3-Methyluridine	Natural Products Classification of Application Fields Other Diseases Endogenous metabolite Disease Research Fields Source Classification	Endogenous Metabolite
3-Methyluridine (m ³U; N3-Methyluridine) is a methylated nucleotide present in ribosomal RNA (rRNA), mainly targeting specific base sites of RNA molecules such as 23S rRNA. 3-Methyluridine can introduce a methyl group at the N3 position of uracil, affecting the secondary structure stability and base pairing ability of RNA, and regulating ribosome function. For example, it affects ribosomal subunit binding and tRNA interaction. 3-Methyluridine is often used as a key raw material for the synthesis of modified nucleotides, and is used to construct RNA oligonucleotides containing methylation modifications to study the effects of RNA methylation on gene expression and drug resistance .

HY-N8671

Withanoside V	Structural Classification Withania somnifera Solanaceae Plants Steroids Source Classification	Amyloid-β Apoptosis Reactive Oxygen Species (ROS) SARS-CoV
Withanoside V is a blood-brain barrier-permeable withanolide derivative . Withanoside V binds strongly to Sudlow I (domain IIA) of human serum albumin (HSA) to form a stable complex and alter the secondary structure of albumin, thereby increasing helix content and reducing β-sheet and random coil. Withanoside V binds to Aβ (1-42) to block the interaction between monomers and subsequent aggregation. Withanoside V inhibits the viability of neuroblastoma cells, reduces the number of apoptotic cells induced by Aβ (1-42), and decreases ROS production. Withanoside V inhibits SARS-CoV-2 M_pro. Withanoside V can be used for research on Alzheimer's disease and coronavirus disease 2019 .

HY-N5158B

(5S)-Neosamine C	Infection Natural Products Classification of Application Fields Endogenous metabolite Disease Research Fields Source Classification	Antibiotic Endogenous Metabolite
(5S)-Neosamine C is an aminocyclic alcohol antibiotic derived from microbial secondary metabolites. (5S)-Neosamine C has a cyclized structure and can be used for biosynthesis of Neomycins (HY-B0470).

HY-N12476

Tenaxin II	Structural Classification Flavonoids Flavones Labiatae Centaurea omphalotricha Asteraceae Phenols Polyphenols Plants Crotalaria juncea L. Source Classification	Drug Derivative
Tenaxin II (Compound 3) is a flavonoid compound found in the Scutellaria baicalensis Georgi. Flavonoids are a class of plant secondary metabolites with polyphenol structures, possessing antioxidant, anti-inflammatory, antimutagenic and anticarcinogenic properties, as well as the ability to regulate the function of key cellular enzymes .

HY-163113

Anticancer agent 180	Microorganisms Phenols Source Classification	Endogenous Metabolite
Anticancer agent 180 (compound 4) is a secondary metabolite present in fungal strains and extracted through physical interaction with Streptomyces sp. Anticancer agent 180 has potential anti-tumor activity and can inhibit the migration of MDA-MB-231 breast cancer cells .

HY-126563

Phyllospadine	Structural Classification Alkaloids Phyllospadix iwatensis Makino other families Other Alkaloids Plants Source Classification	Others
Phyllospadine (Compound I) is a flavonoidal alkaloid found in the sea-grass Phyllospadix iwatensis. Flavonoids constitute a class of plant secondary metabolites characterized by a polyphenolic structure; they possess antioxidant, anti-inflammatory, anti-mutagenic, and anti-carcinogenic properties, as well as the capacity to modulate the functions of key cellular enzymes, finding application in the treatment of diseases such as cancer, Alzheimer's disease, and atherosclerosis .

HY-N12639

β-Sanshool	Zanthoxylum bungeanum Maxim. Structural Classification Natural Products Rutaceae Plants Source Classification	TRP Channel
β-Sanshool is found in Zanthoxylum bungeanum and has a unique pungent taste. β-Sanshool is a TRPV1 activator that activates TRPV1 to increase intracellular calcium concentration. β-Sanshool has antioxidant effects and enhances free radical scavenging activity. β-Sanshool increases the thermal denaturation temperature and stabilizes protein structures. β-Sanshool induces sensory experiences of numbness and bitterness .

HY-113138R

3-Methyluridine (Standard) N3-Methyluridine (Standard)	Structural Classification Natural Products Endogenous metabolite Source Classification	Endogenous Metabolite Reference Standards
3-Methyluridine (Standard) is the analytical standard of 3-Methyluridine. This product is intended for research and analytical applications. 3-Methyluridine (m3U; N3-Methyluridine) is a methylated nucleotide present in ribosomal RNA (rRNA), mainly targeting specific base sites of RNA molecules such as 23S rRNA. 3-Methyluridine can introduce a methyl group at the N3 position of uracil, affecting the secondary structure stability and base pairing ability of RNA, and regulating ribosome function. For example, it affects ribosomal subunit binding and tRNA interaction. 3-Methyluridine is often used as a key raw material for the synthesis of modified nucleotides, and is used to construct RNA oligonucleotides containing methylation modifications to study the effects of RNA methylation on gene expression and drug resistance .

HY-N18262

Humulinone	Structural Classification Ketones, Aldehydes, Acids Humulus lupulus L. Plants Moraceae Source Classification	Biochemical Assay Reagents
Humulinone is a foam-enhancing agent. Humulinone interacts with Protein Z, with a binding constant of 1.64 × 10 ⁵ M ^-1. Humulinone improves the foamability, foam stability and foam texture of Protein Z. Humulinone can be used in beer research .

Cat. No.	Product Name		Classification

HY-W009444

5-Methyluridine 1 Publications Verification		Nucleoside Analogs Uridine
5-Methyluridine (m ⁵U) is an RNA modified nucleotide generated by RNA methyltransferases (such as TrmA and RumA), which mainly targets specific uracil sites in RNA molecules such as the T arm of tRNA and rRNA. 5-Methyluridine relies on enzyme recognition of RNA secondary/tertiary structures (such as the T loop of tRNA or the specific stem-loop structure of rRNA) and participates in physiological processes such as translation accuracy and ribosome function by stabilizing RNA folding or regulating base pairing .

HY-153840A

ODN INH 18 sodium		CpG ODNs
ODN INH-18 sodium is a linear 24-mer class B INH-ODN in which the 5' INH-ODN 4084-F sequence was followed by a random stretch of 12 nucleotides lacking the ability to form significant secondary structures. ODN INH-18 sodium showes inhibitory potency for TLR9 ligand-induced IFN-α production.

HY-142981

Dioctadecylamine DODA		Cationic Lipids
Dioctadecylamine (DODA) is a secondary amine that has been shown to self-organize in plate-like structures in aqueous solution. Dioctadecylamine exhibits sufficiently hydrophobic properties of nanoparticles and good dispersibility in nonpolar solvent. Dioctadecylamine does not form a monolayer above pH 3.9 .

HY-153840

ODN INH 18		CpG ODNs
ODN INH-18 is a linear 24-mer class B INH-ODN in which the 5' INH-ODN 4084-F sequence was followed by a random stretch of 12 nucleotides lacking the ability to form significant secondary structures. ODN INH-18 showes inhibitory potency for TLR9 ligand-induced IFN-α production.

HY-153840B

ODN INH 18 triethylamine		CpG ODNs
ODN INH-18 triethylamine is a linear 24-mer class B INH-ODN in which the 5' INH-ODN 4084-F sequence was followed by a random stretch of 12 nucleotides lacking the ability to form significant secondary structures. ODN INH-18 triethylamine showes inhibitory potency for TLR9 ligand-induced IFN-α production.

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