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Structure–activity relationship

" in MedChemExpress (MCE) Product Catalog:

By Targets:	5-HT Receptor (1) Biochemical Assay Reagents (2) Drug Intermediate (1) Endogenous Metabolite (2) Factor Xa (1) GABA Receptor (1) Glutaminase (1) HIV Protease (1) HSP (1) Influenza Virus (1) Keap1-Nrf2 (1) Lipase (2) Opioid Receptor (1) Parasite (1) Potassium Channel (1) Ser/Thr Protease (1) STAT (1)
By Research Areas:	Cancer (3) Cardiovascular Disease (2) Infection (2) Inflammation/Immunology (1) Metabolic Disease (3) Neurological Disease (2)

Inhibitors & Agonists

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Products

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

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 .

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-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-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-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-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-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-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-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-162771

Mu opioid receptor agonist 1	Opioid Receptor	Neurological Disease
Mu opioid receptor agonist 1 (compound 12) is a Mu opioid receptor agonist. Mu opioid receptor agonist 1 can be used in nervous system related research .

HY-155316

5-HT6R antagonist 2	5-HT Receptor	Others
5-HT6R antagonist 2 (compound 29) is a 5-HT6 receptor antagonist .

HY-155837

hPL-IN-2	Lipase	Metabolic Disease
hPL-IN-2 (compound 2u) is a potent, reversible, and non-competitive inhibitor of pancreatic lipase (IC₅₀: 1.63 μM) and can be used in anti-obesity research .

HY-155836

hPL-IN-1	Lipase	Metabolic Disease
hPL-IN-1 (compound 2t) is a reversible inhibitor of pancreatic lipase (PL) (IC₅₀=1.86 μM) for anti-obesity research .

HY-118851

NSC-77053	Biochemical Assay Reagents	Others
NSC-77053 is a potent BoNT/E inhibitor with an IC₅₀ and a K_i of 2.4 μM and 1.29 μM, respectively .

HY-75680

FaX-IN-1	Factor Xa	Cardiovascular Disease
FaX-IN-1 (compound 11A) is an intermediate in the preparation of FaX inhibitors and was used to study the inhibitory activity against venous thrombosis in rats .

HY-155138

GLS1 Inhibitor-7	Glutaminase	Metabolic Disease Cancer
GLS1 Inhibitor-7 (compound 4d) is a GLS1 inhibitor (IC₅₀=46.7 μM), with potential anti-cancer, anti-aging and anti-obesity properties .

HY-158028

PAN endonuclease-IN-2	Influenza Virus	Infection
PAN endonuclease-IN-2 (compound T-31) is a PA_N endonuclease inhibitor (IC₅₀: 0.15 μM) and antiviral agent with broad-spectrum anti- Influenza activity. PAN is the N-terminal PA subunit of the polymerase-RNA complex and the dependent endonuclease (CEN) active site. PAN initiates RNA replication by promoting cleavage of the RNA strand and allowing the polymerase to begin synthesizing new RNA molecules. PAN endonuclease-IN-2 targets both the influenza HA and RdRp complexes, thereby interfering with viral entry into host cells and viral replication .

HY-168178

Hsp110-STAT3 interaction-IN-2	HSP STAT	Cardiovascular Disease
Hsp110-STAT3 interaction-IN-2 (compound 10b) is a Hsp110-STAT3 interaction disruptor. Hsp110-STAT3 interaction-IN-2 can be used in pulmonary arterial hypertension (PAH) related research .

Cat. No.	Product Name

HY-L033

Peptidomimetic Library	373 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 373 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

373 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 373 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	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	Structural Classification 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

Peptides

NaturalProducts

Natural
Products