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Results for "

structure–activity relationship

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Factor Xa (1) Glutaminase (1) HSP (1) Influenza Virus (1) Keap1-Nrf2 (1) Opioid Receptor (1) Potassium Channel (1) STAT (1)
By Research Areas:	Cancer (4) Cardiovascular Disease (2) Infection (1) Inflammation/Immunology (1) Metabolic Disease (3) Neurological Disease (3)

Inhibitors & Agonists

Screening Libraries

Peptides

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	Others	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-124221

Radamide	Others	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	Others	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	Others	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-118198

NPY Y2 antagonist 1	Others	Others
NPY Y2 antagonist 1 (compound 36) is a potent, soluble pyridine analog. In summary, highly promising high-throughput screening hits were extensively explored for structure-activity relationships and a range of potency-enhancing modifications were identified. A potent, soluble, and selective NPY Y2 antagonist 36 was discovered that is amenable to in vitro screening studies. In vivo studies on this molecule will be published in due course.

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	Others	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-155316

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

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-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-155836

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

HY-155837

hPL-IN-2	Others	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-118851

NSC-77053	Others	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-117948

ML399	Others	Cancer
ML399 is a second-generation probe optimized for inhibitors of menin-mixed lineage leukemia (MLL) protein-protein interactions. Screening through the Molecular Library Probe Production Network (MLPCN) led to the discovery of several chemical classes, including piperidines, which successfully led to the generation of the first-generation probe ML227. However, metabolic instability, potency, and adjuvant pharmacological activity of ML227 were identified as limiting features. To enhance the utility of menin-MLL inhibitor probes for in vivo mechanistic studies, medicinal chemistry efforts were reinvigorated using a structure-based design approach, which ultimately led to the generation of the announced probe ML399. This study describes the structure-activity relationships and properties of this series of compounds.

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-117993

MIND4	Others	Neurological Disease
MIND4 is a novel thiozoline that was found to inhibit the deacetylase SIRT2 and to have neuroprotective activity in in vitro brain slices and Drosophila models of Huntington's disease (HD). A systems biology approach revealed another SIRT2-independent property of MIND4, namely as an inducer of nuclear factor erythroid 2 p45-derived factor 2 (NRF2) activity. Structure-activity relationship studies further identified a potent NRF2 activator (MIND4-17) that lacks SIRT2 inhibitory activity. MIND compounds induce NRF2 activation responses in both neuronal and non-neuronal cells and reduce the generation of reactive oxygen and nitrogen intermediates. These agent-like thiozolines offer exciting opportunities for the development of multi-target agents with potential synergistic therapeutic benefits for HD and related disorders.

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	375 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 375 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

375 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 375 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	Peptides	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.

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