Search Result

Results for "

Rational design

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Apoptosis (1) Aryl Hydrocarbon Receptor (1) Bacterial (1) Beta-lactamase (1) Biochemical Assay Reagents (1) Cholinesterase (ChE) (1) Cytochrome P450 (1) Estrogen Receptor/ERR (1) HIV (1) Interleukin Related (1) PKC (2) Ser/Thr Protease (1) Thrombin (1)
By Research Areas:	Cancer (1) Cardiovascular Disease (2) Infection (2) Inflammation/Immunology (1) Metabolic Disease (1) Neurological Disease (1)

Inhibitors & Agonists

Screening Libraries

Peptides

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-W755338

4-Chloro-α-cyanocinnamic acid Cl-CCA	Biochemical Assay Reagents	Others
4-Chloro-α-cyanocinnamic acid (Cl-CCA) is an advanced, rationally designed MALDI (Matrix-assisted laser desorption ionization) matrix .

HY-P3429A

SAMβA TFA	PKC	Cardiovascular Disease
SAMβA TFA is a rationally designed selective antagonist of Mfn1-βIIPKC association and can bind to TAT (HY-P0281). SAMβA TFA is a selective inhibitor of mitofusin 1-βIIPKC association improves heart failure outcome in rats .

HY-P3429

SAMβA	PKC	Cardiovascular Disease
SAMβA is conjugated to the cell permeable peptide TAT47-57. SAMβA, a rationally designed selective antagonist of Mfn1-βIIPKC association. SAMβA is a selective inhibitor of mitofusin 1-βIIPKC association improves heart failure outcome in rats .

HY-147128

PY109	Aryl Hydrocarbon Receptor Cytochrome P450 Interleukin Related	Inflammation/Immunology
PY109 is an orally active and highly selective aryl hydrocarbon receptor (AHR) agonist. PY109's EC₅₀ values in human-derived HepG2 and mouse Hepa-1c1c7 cells are 1.2 nM and 1.4 nM respectively. PY109 significantly upregulates the expression of CYP1A1 and IL-22, and inhibits the expression of IL-17A. PY109 significantly improves colitis in mice. PY109 can be used for research on colitis .

HY-P11260

MD5	Ser/Thr Protease Thrombin	Metabolic Disease
MD5 is a selective TMPRSS6 mimetic peptide inhibitor with an IC₅₀ for recombinant human TMPRSS6 protein of 22 nM and a K_i of 3.4 nM. MD5 exhibits the significantly reduced inhibitory effect on Matriptase, with an IC₅₀ of 352 nM and a K_i of 99.2 nM. MD5 exhibits good target specificity and only has a weak inhibitory effect on thrombin (Thrombin), with K_i of 120 nM. MD5 demonstrates good initial drugability and can be used for the study of iron overload diseases (such as hereditary hemochromatosis, β-thalassemia) .

HY-179045

ERα degrader 14	Estrogen Receptor/ERR Apoptosis	Cancer
ERα degrader 14 (Compound B7) is a potent ERα degrader. ERα degrader 14 exhibits significantly potent and selective anti-proliferative activity on two ERα-positive breast cancer cell lines (MCF-7 and T47D). ERα degrader 14 induces cell cycle arrest, inhibits cell migration, and induces cell apoptosis. ERα degrader 14 effectively inhibits tumor growth in mouse models. ERα degrader 14 can be used for the study of breast cancer .

HY-168189

HIV-1 inhibitor-76	HIV	Infection
HIV-1 inhibitor-76 (compound 9t-2) is a non-nucleoside reverse transcriptase inhibitor of HIV-1. HIV-1 inhibitor-76 can be used in anti-HIV research .

HY-179709

NDM-1-IN-12	Beta-lactamase Bacterial	Infection
NDM-1-IN-12 (Compound 10c) is an inhibitor of NDM-1 metallo-β-lactamase, with an IC₅₀ value of 9 nM. NDM-1-IN-12 effectively reverses bacterial resistance to β-lactam antibiotics and shows an additive effect when used in combination with antibiotics and SBL inhibitors. NDM-1-IN-12 can be used in the research of anti-multi-drug resistant bacteria .

HY-179620

AChE-IN-99	Cholinesterase (ChE)	Neurological Disease
AChE-IN-99 (Compound 5a) is an AChE inhibitor. AChE-IN-99 can be used for the research of Alzheimer's disease .

Cat. No.	Product Name

HY-L236

Amine Fragment Library	19,532 compounds
Fragment-based drug discovery (FBDD) offers a strategic advantage by categorizing fragment hits according to their functional groups. This approach facilitates both the further optimization of these hits and the rational design of larger compounds through fragment combination. The amine functional group plays a vital role in drug development, as evidenced by its presence in many marketed drugs like Galantamine, Tacrine, and Rivastigmine. It is instrumental in enhancing solubility, improving bioavailability, and ensuring shelf-life stability—all critical factors for drug efficacy. MCE offers a collection of 19,532 amine fragments for drug discovery. All of these compounds adhere to the Rule of Three (RO3) criteria for drug-likeness, which MCE offers a collection of 19,532 amine fragments for drug discovery, all of which stipulates a molecular weight ≤ 300 Da, ≤ 3 hydrogen bond donors, ≤ 3 hydrogen bond acceptors, and a cLogP ≤ 3.

Amine Fragment Library

19,532 compounds

Fragment-based drug discovery (FBDD) offers a strategic advantage by categorizing fragment hits according to their functional groups. This approach facilitates both the further optimization of these hits and the rational design of larger compounds through fragment combination. The amine functional group plays a vital role in drug development, as evidenced by its presence in many marketed drugs like Galantamine, Tacrine, and Rivastigmine. It is instrumental in enhancing solubility, improving bioavailability, and ensuring shelf-life stability—all critical factors for drug efficacy.

MCE offers a collection of 19,532 amine fragments for drug discovery. All of these compounds adhere to the Rule of Three (RO3) criteria for drug-likeness, which MCE offers a collection of 19,532 amine fragments for drug discovery, all of which stipulates a molecular weight ≤ 300 Da, ≤ 3 hydrogen bond donors, ≤ 3 hydrogen bond acceptors, and a cLogP ≤ 3.

HY-L221

Cosmetic Ingredient Compound Library	622 compounds
Cosmetics are complex mixtures formulated through the rational blending and processing of various natural, synthetic, or extracted raw materials. The ingredients used in cosmetics are diverse in type and functionality. Based on their properties and applications, cosmetic ingredients can generally be classified into two main categories: base materials and auxiliary ingredients. The former constitutes the primary component of cosmetics, accounting for a significant proportion in formulations and serving as the key functional substances. Auxiliary ingredients, on the other hand, play roles in shaping the product, ensuring stability, or imparting color, fragrance, and other specific characteristics.Establishing a systematic ingredient database is of great significance for cosmetic research and development. By analyzing the physicochemical properties (such as oil-water partition coefficients and molecular weight distribution), biological activity mechanisms (such as antioxidant pathways and cellular signaling regulation), and compatibility of ingredients, the database can provide precise guidance for formulation design. This approach helps shorten the development cycle of cosmetic/skincare products and reduces trial-and-error costs. MCE offers 622 types of cosmetic ingredient compounds, including antioxidants, humectants, emulsifiers, film-forming agents, and more.

Cosmetic Ingredient Compound Library

622 compounds

Cosmetics are complex mixtures formulated through the rational blending and processing of various natural, synthetic, or extracted raw materials. The ingredients used in cosmetics are diverse in type and functionality. Based on their properties and applications, cosmetic ingredients can generally be classified into two main categories: base materials and auxiliary ingredients. The former constitutes the primary component of cosmetics, accounting for a significant proportion in formulations and serving as the key functional substances. Auxiliary ingredients, on the other hand, play roles in shaping the product, ensuring stability, or imparting color, fragrance, and other specific characteristics.Establishing a systematic ingredient database is of great significance for cosmetic research and development. By analyzing the physicochemical properties (such as oil-water partition coefficients and molecular weight distribution), biological activity mechanisms (such as antioxidant pathways and cellular signaling regulation), and compatibility of ingredients, the database can provide precise guidance for formulation design. This approach helps shorten the development cycle of cosmetic/skincare products and reduces trial-and-error costs.

MCE offers 622 types of cosmetic ingredient compounds, including antioxidants, humectants, emulsifiers, film-forming agents, and more.

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.

Cat. No.	Product Name	Target	Research Area

HY-P3429A

SAMβA TFA	PKC	Cardiovascular Disease
SAMβA TFA is a rationally designed selective antagonist of Mfn1-βIIPKC association and can bind to TAT (HY-P0281). SAMβA TFA is a selective inhibitor of mitofusin 1-βIIPKC association improves heart failure outcome in rats .

HY-P3429

SAMβA	PKC	Cardiovascular Disease
SAMβA is conjugated to the cell permeable peptide TAT47-57. SAMβA, a rationally designed selective antagonist of Mfn1-βIIPKC association. SAMβA is a selective inhibitor of mitofusin 1-βIIPKC association improves heart failure outcome in rats .

HY-P11260

MD5	Ser/Thr Protease Thrombin	Metabolic Disease
MD5 is a selective TMPRSS6 mimetic peptide inhibitor with an IC₅₀ for recombinant human TMPRSS6 protein of 22 nM and a K_i of 3.4 nM. MD5 exhibits the significantly reduced inhibitory effect on Matriptase, with an IC₅₀ of 352 nM and a K_i of 99.2 nM. MD5 exhibits good target specificity and only has a weak inhibitory effect on thrombin (Thrombin), with K_i of 120 nM. MD5 demonstrates good initial drugability and can be used for the study of iron overload diseases (such as hereditary hemochromatosis, β-thalassemia) .

Inquiry Online

Your information is safe with us. * Required Fields.

MCE Japan Authorized Agent ナミキ商事株式会社コスモ・バイオ株式会社重松貿易株式会社
Salutation			Country or Region *
Applicant Name *			Organization Name *
Department *
Email Address *			Product Name *
Cat. No.			Requested quantity *
Phone Number *
Remarks

Inquiry Online

Inquiry Information

Product Name:
Cat. No.:
Quantity:
MCE Japan Authorized Agent:

BODIPY 493/503 purchased from MedChemExpress. Usage Cited in: Nat Commun. 2025 Feb 1;16(1):1241. [Abstract]

MedchemExpress Validation 01

Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred to a PVDF membrane and blocked with 5% non-fat milk in TBST for 2 hour at room temperature. The primary antibody (1/1000) and Loading control antibody (Beta Actin, HY-P80438, 1/10000) was used in 5% non-fat milk in TBST at 4°C overnight. Goat Anti-Mouse/Rabbit IgG-HRP Secondary Antibody (1/10000) was used for 1 hour at room temperature. Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred to a PVDF membrane and blocked with 5% non-fat milk in TBST for 2 hour at room temperature. The primary antibody (1/1000) and Loading control antibody (Beta Actin, HY-P80438, 1/10000) was used in 5% non-fat milk in TBST at 4°C overnight. Goat Anti-Mouse/Rabbit IgG-HRP Secondary Antibody (1/10000) was used for 1 hour at room temperature. Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred to a PVDF membrane and blocked with 5% non-fat milk in TBST for 2 hour at room temperature. The primary antibody (1/1000) and Loading control antibody (Beta Actin, HY-P80438, 1/10000) was used in 5% non-fat milk in TBST at 4°C overnight. Goat Anti-Mouse/Rabbit IgG-HRP Secondary Antibody (1/10000) was used for 1 hour at room temperature.

BODIPY 493/503 purchased from MedChemExpress. Usage Cited in: Nat Commun. 2025 Feb 1;16(1):1241. [Abstract]

MedchemExpress Validation 01

MedchemExpress Validation 03

Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred

MedchemExpress Validation 04

MedchemExpress Validation

We use cookies

MedChemExpress values your privacy and your trust is important to us. We use cookies to enhance your website experience. Some cookies are necessary to run the website. Privacy and Cookie Policy

Name
Email *

	Sorry, but the email address you supplied was invalid.