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Structure activity relationship

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Apoptosis (1) Biochemical Assay Reagents (3) Calcium Channel (1) Cytochrome P450 (1) Drug Intermediate (1) Endogenous Metabolite (2) GABA Receptor (1) HDAC (3) Histone Demethylase (1) HIV Protease (1) Keap1-Nrf2 (1) Monoamine Oxidase (1) Parasite (1) Potassium Channel (1) Reactive Oxygen Species (ROS) (1) Ser/Thr Protease (1) Sirtuin (1)
By Research Areas:	Cancer (3) Cardiovascular Disease (1) Infection (1) Inflammation/Immunology (2) Neurological Disease (2)

Inhibitors & Agonists

Screening Libraries

Biochemical Assay Reagents

Peptides

Natural
Products

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-W008003

2-Hydroxybenzimidazole	Cytochrome P450	Others
2-Hydroxybenzimidazole is an inactive compound targeting CYP1A1 and is mainly used as a control compound in the structure-activity relationship study of benzimidazole derivatives. 2-Hydroxybenzimidazole does not have the ability to induce CYP1A1 expression like its thiol or amino substituted derivatives .

HY-W141610

KBIP	Biochemical Assay Reagents	Others
KBIP is used to study the structure-activity relationships with several potent and selective analogues .

HY-124127

Allylpyrocatechol	Parasite	Others
Allylpyrocatechol is a compound with antimalarial activity isolated from plants. Its antimalarial activity in vitro and in vivo has been verified, and structure-activity relationship analysis of its analogs has also been performed.

HY-121623

VU0359516	Others	Others
VU0359516 is a compound that modulates mGluR4 activity, obtained through structure-activity relationship analysis of mGluR4 positive allosteric modulators, with improved potency and efficacy, as well as selectivity for mGluR4.

HY-W011231

DHP-050	Calcium Channel	Cardiovascular Disease
DHP-050 is a Felodipine (HY-B0309) analog. DHP-050 can be used to study the structure-activity relationship of 1,4-dihydropyridine (DHP) compounds .

HY-124221

Radamide	Endogenous Metabolite	Cancer
Radamide is an inhibitor of Grp94 with anti-migratory activity. Radamide is used to inhibit Grp94-related diseases such as glaucoma, cancer metastasis, and multiple myeloma. Radamide exhibits selective inhibitory activity by acting on the specific structure of Grp94. Radamide derivatives show better potency and selectivity in improved structure-activity relationship studies .

HY-103513

GABAA receptor agent 2	GABA Receptor	Others
GABAA receptor agent 2 (compound 13) is a compound used to study the structure and orthosteric ligand binding of GABA(A) receptors. The relevant model of GABAA receptor agent 2 can be used to understand the details of orthosteric ligand binding, and a detailed binding mode hypothesis was created through structure-activity relationships with two homologous series of orthosteric GABA(A)R antagonists.

HY-176545

Z-MAL	HDAC Sirtuin	Others
Z-MAL is a highly efficient and broad-spectrum HDAC substrate. Z-MAL exhibits high conversion activity for class I, II histone deacetylases, and class III SIRT1. Z-MAL can be used in studies on the structure-activity relationship, subtype selectivity, and inhibitor screening of HDAC .

HY-W125014

Octahydrocyclopenta[c]pyrrole	Drug Intermediate
Octahydrocyclopenta[c]pyrrole is a multifunctional organic compound with significant biological activity and compound development potential. Octahydrocyclopenta[c]pyrrole has shown good application prospects in the fields of anti-inflammatory, anti-tumor and neuroprotection. The unique structure-activity relationship of Octahydrocyclopenta[c]pyrrole provides new ideas for the design of new drugs.

HY-W718894

(R)-Dihydrolipoic acid	HDAC	Others
(R)-Dihydrolipoic acid is a compound that inhibits histone deacetylase 6 (HDAC6) activity. The structure of its complex with HDAC6 has been resolved. (R)-Dihydrolipoic acid can inhibit HDAC6 through specific interactions, providing a basis for understanding the relationship between HDAC function and oxidative stress.

HY-126230

PAT-494	Endogenous Metabolite	Others
PAT-494 is an ATX inhibitor with significant activity in biochemical and plasma assays. PAT-494 can reduce LPA levels in rat plasma through oral administration. The structure-activity relationship study of PAT-494 shows that its binding mode with ATX is novel and it can effectively occupy the hydrophobic pockets and channels of ATX .

HY-156094

JMJD3/HDAC-IN-1	HDAC Histone Demethylase Apoptosis	Cancer
JMJD3/HDAC-IN-1 (compound A5b) is a dual inhibitor targeting Jumonji domain-containing protein demethylase 3 (JMJD3) and histone deacetylase (HDAC1, IC₅₀=16 nM). JMJD3/HDAC-IN-1 promotes hypermethylation of histone H3K27 and hyperacetylation of H3K9, and also cleaves caspase-7 and PARP to induce apoptosis. JMJD3/HDAC-IN-1 effectively inhibits cancer cell cloning, migration, and invasion .

HY-178352

MAO-B-IN-49	Monoamine Oxidase Reactive Oxygen Species (ROS)	Neurological Disease Inflammation/Immunology
MAO-B-IN-49 is a selective and reversible MAO-B inhibitor (IC₅₀ of 1 nM for human MAO-B). MAO-B-IN-49 shows much higher selectivity for MAO-B than for MAO-A (IC₅₀ = 633.9). MAO-B-IN-49 can reduce ROS production induced by Lipopolysaccharides (HY-D1056) (LPS) in HT22 cells. MAO-B-IN-49 demonstrates substantial neuroprotective properties and significantly improves motor dysfunction in MPTP (HY-W114750)-induced mouse models of Parkinson’s disease (PD). MAO-B-IN-49 can be used for the study of PD .

HY-P2138

U-85548E	HIV Protease	Others
U-85548E is an HIV protease inhibitor with nanomolar affinity for HIV-1 aspartic protease. By studying its structure-activity relationship, a potent nanomolar inhibitor with inhibitory effects on both HIV-1 and HIV-2 proteases was designed, and its binding mode was studied by X-ray crystallography and molecular modeling.

HY-P1704

Cyclosporin E 11-Demethylcyclosporin A	Biochemical Assay Reagents	Infection
Cyclosporin E (11-Demethylcyclosporin A) is a cyclic oligopeptide that can be isolated from fungi such as TTrichoderma polysporum and other imperfect fungi. Cyclosporin E belongs to the Cyclosporins family. Cyclosporin E can be used for studying the structure-activity relationships and molecular dynamic properties of cyclosporin compounds. As a structural control compound, Cyclosporin E holds significant research value in the fields of medicinal chemistry and biophysics .

HY-157928

Keap1-Nrf2-IN-18	Keap1-Nrf2	Inflammation/Immunology
Keap1-Nrf2-IN-18 (Compound 22) is an orally active Keap1-Nrf2 protein-protein interaction (PPI) inhibitor with good pharmacokinetics (PK) profiles and more potent in vivo activities in rats. Keap1-Nrf2-IN-18 has the strongest inhibitory activity in structure−activity relationship (SAR) study (K_D = 0.0029 μM) .

HY-156261

Beef extract	Biochemical Assay Reagents	Others
Beef extract is a common ingredient in the preparation of biological culture media .

HY-116264

CatB-IN-1	Ser/Thr Protease	Cancer
CatB-IN-1 is an enzyme inhibitor with significant inhibitory activity against tumor invasion. CatB-IN-1 may reduce the invasiveness of tumor cells by regulating intracellular protein metabolism. CatB-IN-1 demonstrates effective anti-invasive ability in cell models and can significantly reduce the invasive ability of MCF-10A neoT cells. The structure-activity relationship study of CatB-IN-1 shows that its design can target multiple functions of cat hepsin B .

HY-124424

VU0071063	Potassium Channel	Others Neurological Disease
VU0071063 is a potent and specific Kir6.2/SUR1 opener (EC₅₀=7.44 μM) and can be used for investigating Kir6.2/SUR1 expressed in the pancreas and brain. VU0071063 inhibits insulin secretion by inducing hyperpolarization of β-cell membrane potential. VU0071063 chemotype has a very steep structure-activity relationships .

Cat. No.	Product Name

HY-L033

Peptidomimetic Library	370 compounds
Peptidomimetics are compounds whose essential elements (pharmacophore) mimic a natural peptide or protein in 3D space and which retain the ability to interact with the biological target and produce the same biological effect. Peptidomimetics are designed to circumvent some of the problems associated with a natural peptide: e.g. stability against proteolysis (duration of activity) and poor bioavailability. Certain other properties, such as receptor selectivity or potency, often can be substantially improved. The design and synthesis of peptidomimetics are most important because of the dominant position peptide and protein-protein interactions play in molecular recognition and signaling, especially in living systems. Hence mimics have great potential in drug discovery. MCE Peptidomimetic Library contains 370 compounds including peptoid, α-helix mimetics, β-turn/sheets mimetics, etc. This library is an indispensable tool of structure-activity relationships in drug discovery.

Peptidomimetic Library

370 compounds

Peptidomimetics are compounds whose essential elements (pharmacophore) mimic a natural peptide or protein in 3D space and which retain the ability to interact with the biological target and produce the same biological effect. Peptidomimetics are designed to circumvent some of the problems associated with a natural peptide: e.g. stability against proteolysis (duration of activity) and poor bioavailability. Certain other properties, such as receptor selectivity or potency, often can be substantially improved. The design and synthesis of peptidomimetics are most important because of the dominant position peptide and protein-protein interactions play in molecular recognition and signaling, especially in living systems. Hence mimics have great potential in drug discovery.

MCE Peptidomimetic Library contains 370 compounds including peptoid, α-helix mimetics, β-turn/sheets mimetics, etc. This library is an indispensable tool of structure-activity relationships in drug discovery.

Cat. No.	Product Name	Type

HY-W008003

2-Hydroxybenzimidazole	Biochemical Assay Reagents
2-Hydroxybenzimidazole is an inactive compound targeting CYP1A1 and is mainly used as a control compound in the structure-activity relationship study of benzimidazole derivatives. 2-Hydroxybenzimidazole does not have the ability to induce CYP1A1 expression like its thiol or amino substituted derivatives .

HY-156261

Beef extract	Microbial Culture
Beef extract is a common ingredient in the preparation of biological culture media .

HY-W141610

KBIP	Biochemical Assay Reagents
KBIP is used to study the structure-activity relationships with several potent and selective analogues .

Cat. No.	Product Name	Target	Research Area

HY-P2138

U-85548E	HIV Protease	Others
U-85548E is an HIV protease inhibitor with nanomolar affinity for HIV-1 aspartic protease. By studying its structure-activity relationship, a potent nanomolar inhibitor with inhibitory effects on both HIV-1 and HIV-2 proteases was designed, and its binding mode was studied by X-ray crystallography and molecular modeling.

HY-P1704

Cyclosporin E 11-Demethylcyclosporin A	Biochemical Assay Reagents	Infection
Cyclosporin E (11-Demethylcyclosporin A) is a cyclic oligopeptide that can be isolated from fungi such as TTrichoderma polysporum and other imperfect fungi. Cyclosporin E belongs to the Cyclosporins family. Cyclosporin E can be used for studying the structure-activity relationships and molecular dynamic properties of cyclosporin compounds. As a structural control compound, Cyclosporin E holds significant research value in the fields of medicinal chemistry and biophysics .

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-P1704

Cyclosporin E 11-Demethylcyclosporin A	Microorganisms Cyclopeptides Source classification	Biochemical Assay Reagents
Cyclosporin E (11-Demethylcyclosporin A) is a cyclic oligopeptide that can be isolated from fungi such as TTrichoderma polysporum and other imperfect fungi. Cyclosporin E belongs to the Cyclosporins family. Cyclosporin E can be used for studying the structure-activity relationships and molecular dynamic properties of cyclosporin compounds. As a structural control compound, Cyclosporin E holds significant research value in the fields of medicinal chemistry and biophysics .

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Structure activity relationship

Inhibitors & Agonists

Screening Libraries

Biochemical Assay Reagents

Peptides

NaturalProducts

Natural
Products