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Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!2025-02-06
2735 Results for "
complexation
" in MedChemExpress (MCE) Product Catalog:
Products (2735)
2735 Results for "complexation" in MCE Product Catalog:
Cat. No.: HY-W015954R
CAS No.: 24347-58-8
Cat. No.: HY-L018
458 compounds
The transforming growth factor beta (TGF-β) signaling pathway is involved in many cellular processes in both the adult organism and the developing embryo including cell growth, cell differentiation, apoptosis, cellular homeostasis and other cellular functions. The TGF-β superfamily comprises TGF-βs, bone morphogenetic proteins (BMPs), activins and related proteins. Signaling begins with the binding of a TGF beta superfamily ligand to a TGF beta type II receptor. The type II receptor is a serine/threonine receptor kinase, which catalyzes the phosphorylation of the Type I receptor. The type I receptor then phosphorylates receptor-regulated SMADs (R-SMADs) which can now bind the coSMAD (e.g. SMAD4). R-SMAD/coSMAD complexes accumulate in the nucleus where they act as transcription factors and participate in the regulation of target gene expression. Deregulation of TGF-β signaling contributes to developmental defects and human diseases, including cancers, some bone diseases, chronic kidney disease, etc.
MCE designs a unique collection of 458 TGF-beta/Smad signaling pathway compounds. TGF-beta/Smad Compound Library acts as a useful tool for TGF-beta/Smad-related drug screening and disease research.
Cat. No.: HY-L936V0
11412 compounds
Molecular Glue Virtual Library is constructed using generative AI technology, integrating the structural features, activity data of known molecular glues, and interaction information of ternary complexes (target protein-E3-molecular glue). Endowed with structural novelty, drug-likeness, diversity and synthesizability, it is applicable to molecular glue-based AI drug screening and large-scale virtual screening.
MCE builds this library based on high-quality molecular building blocks by virtue of robust computing power, coupled with rigorous reaction rules and optimized compound generation strategies. To ensure library quality, molecules with high synthetic difficulty, poor drug-likeness, PAINS and other undesirable molecules are excluded first. Subsequently, scaffold-based compound analysis is performed to screen drug-like diverse molecules for synthesizability evaluation; those with excessively high synthetic difficulty are removed, ultimately forming a large-scale molecular glue virtual library with structural diversity, synthesizability and drug-likeness.
Compounds in the library can be synthesized in only 1-2 chemical reaction steps. With MCE’s experienced chemical synthesis team, custom synthesis of different scales from milligram to kilogram can be easily achieved to meet diverse customer needs.
Cat. No.: HY-131384
CAS No.: 34262-64-1
Synonyms: 8,11,14-Icosatriynoic acid
Cat. No.: HY-170524
CAS No.: 3052313-73-9
Domaines de recherche:
TDI-015051 is a highly selective, orally active antiviral agent that targets the coronavirus NSP14 guanine-N7 methyltransferase. TDI-015051 binds to substrates in a non-competitive manner and forms a stable ternary complex, precisely blocking the capping and methylation processes of viral mRNA. TDI-015051 potently inhibits a variety of coronaviruses (including SARS-CoV-2 and MERS). By impairing viral replication and translation and inducing a moderate type I interferon-mediated immune response, it significantly reduces pulmonary viral load and exhibits a synergistic effect with Nirmatrelvir (HY-138687). In addition, TDI-015051 does not inhibit non-coronavirus methyltransferases, and the drug-resistant mutations it induces impair viral fitness, demonstrating excellent antiviral properties and safety. TDI-015051 can be used for research on COVID-19 and the replication mechanism of coronaviruses .The IC50 values of TDI-015051 against SARS-CoV-2, α-hCoV-NL63, α-hCoV-229E, β-hCoV-MERS are 0.15 nM, 1.7 nM, 2.6 nM and 3.6 nM, respectively, and the Ka value against SARS-CoV-2 is 0.061 nM .
Cat. No.: HY-170820
CAS No.: 3006788-11-7
Target:
Molecular Glues Eukaryotic Release Factor (eRF) Bcl-2 Family CDK EGFR HSP Androgen Receptor c-Myc
Domaines de recherche:
XYD049 is a CRBN-based molecular glue degrader targeting GSPT1, with a DC50 of 19 nM. XYD049 mediates the formation of a ternary complex between CRBN and GSPT1, thereby triggering CRBN- and proteasome-dependent degradation of GSPT1. By degrading GSPT1, XYD049 downregulates castration-resistant prostate cancer (CRPC)-related oncogenes, including BCL2, CDK2, E2F3, EGFR, HSP90B1, TMPRSS2, AR, AR-V7, PSA and c-Myc. XYD049 inhibits cancer cell growth and suppresses tumor growth in mice. XYD049 can be used for research on castration-resistant prostate cancer. XYD049 consists of a linker (black part) NH2-C5-NH-Boc (HY-W004710), a CRBN-based E3 ligase ligand (blue part) Thalidomide 4-fluoride (HY-41547), and a target protein ligand (red part) GSPT1 ligand-1 (HY-170821), among which the E3 ligase ligand plus linker forms the conjugate E3 Ligase Ligand-linker Conjugate 158 (HY-170822) .
Cat. No.: HY-174379
NTLiverTac PDE6D degrader-1 is a PDE6D NTLiverTac degrader with a DC50 of 4.09 μM. NTLiverTac PDE6D degrader-1 is formed by conjugating a PDE6D PROTAC degrader with the NTCP ligand Cholic acid (HY-N0324). NTLiverTac PDE6D degrader-1 triggers the ubiquitin-proteasome system-mediated degradation process by forming a complex with PDE6D and MDM2, inducing proteasome-dependent and NTCP-dependent degradation. NTLiverTac PDE6D degrader-1 inhibits PDE6D-dependent KRAS trafficking and suppresses KRAS-related oncogenic signaling cascades. NTLiverTac PDE6D degrader-1 inhibits the activation of the PI3K/AKT/mTOR signaling pathway and induces cellular Apoptosis. NTLiverTac PDE6D degrader-1 enters cancer cells via NTCP-mediated endocytosis. NTLiverTac PDE6D degrader-1 can be used in the research of hepatoblastoma (MDM2 ligand: (4R,5S)-Nutlin carboxylic acid (HY-128836); NTCP ligand: Cholic acid (HY-N0324); PDE6D ligand: Sorafenib (HY-10201)) .
Cat. No.: HY-W657887
CAS No.: 154866-92-9
Target:
Histone Methyltransferase GSK-3 Tau Protein Amyloid-β Glucocorticoid Receptor Androgen Receptor Adrenergic Receptor
Domaines de recherche:
GSK-3β/G9a-IN-1 (Compound T2) is an orally active, selective, blood-brain-barrier permeable, competitive G9a (substrate-competitive, IC50: 1.1 μM) and GSK-3β (ATP competitive, IC50: 0.8 μM) inhibitor. GSK-3β/G9a-IN-1 is a potent H3K9me2 inhibitor that reshapes chromatin landscape. GSK-3β/G9a-IN-1 lowers tau phosphorylation, reduces Aβ aggregation. GSK-3β/G9a-IN-1 displays inhibition toward glucocorticoid receptor, androgen receptor, and alpha-2A adrenergic receptor. GSK-3β/G9a-IN-1 also upregulates SAGA complex members such as Eny2 and Sgf29. GSK-3β/G9a-IN-1 markedly improves memory, restores social behaviors, and increases synaptic complexity in late-onset Alzheimer’s disease .
Cat. No.: HY-128795
CAS No.: 2095304-61-1
Domaines de recherche:
KH176m is the major active metabolite of KH176 (HY-121577). KH176m is a microsomal prostaglandin E synthase-1 (mPGES-1) inhibitor that can cross the blood-brain barrier, with an IC50 of 0.16 µM against mouse mPGES-1 and 1.51 µM against human mPGES-1. KH176m blocks LPS- or IL-1β-induced PGE2 production, scavenges ROS, inhibits lipid peroxidation, accelerates NADPH consumption, suppresses the growth of prostate cancer spheroids, reduces the CD44 + CD24 − prostate cancer stem cell population, and protects fibroblasts with oxidative phosphorylation defects from redox stress-induced death. KH176m can be used in research related to mitochondrial diseases, inflammatory pain, inflammatory neurological diseases, inflammatory cancers, and prostate cancer .
Target:
Domaines de recherche:
I-XW-053 is a specific anti-HIV-1 capsid inhibitor (IC50=164.2 μM). By binding to the CA NTD-NTD hexamerization interface and the R173 region of CTD (Kd=66.3 μM), I-XW-053 disrupts capsid function and reduces polymerization levels. I-XW-053 effectively blocks HIV-1 uncoating, inhibits reverse transcription and early replication, and exhibits broad-spectrum activity against primary HIV-1 isolates in peripheral blood mononuclear cells. I-XW-053 can be widely used in studies related to HIV-1 infection .
Cat. No.: HY-186271
CAS No.: 2148927-98-2
Target:
Domaines de recherche:
TLR4 agonist-2 is a TLR4 agonist with EC50 values of 0.82 μM and 0.43 μM for mTLR4 and hTLR4, respectively. TLR4 agonist-2 induces the production of TLR4-dependent cytokines and chemokines. TLR4 agonist-2 can be used for immunological research .
Cat. No.: HY-42163S
Target:
Domaines de recherche:
3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-Bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-(tosylmethyl)te trahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol-d3 It is a deuterated substance. 3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-Bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-(tosylmethyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol is a complex organic molecule and a high-order synthetic intermediate.
Cat. No.: HY-180419
CAS No.: 1883721-73-0
Domaines de recherche:
SF-3-030 is a potent, selective and non-ATP competitive ERK1/2 inhibitor. SF-3-030 selectively induces apoptosis in melanoma cells containing mutated BRaf and constitutively active ERK1/2 signalling. SF-3-030 mitigates multiple features of asthma in a murine model of asthma. SF-3-030 can be used for the research of asthma and melanomasup .
Cat. No.: HY-L944
11028 compounds
MCE 18 stands for Medicinal Chemistry Evolution 2018. This metric was established based on structural data of 28,161 patented lead molecules, 1,370 marketed innovative drugs, and nearly 30,000 investigational candidates from preclinical to Phase III stages across 23 major global pharmaceutical companies from 1950 to 2018. After scaffold clustering analysis, a scoring model was constructed by integrating five three dimensional scaffold characteristics, including aromatic rings (AR), non aromatic heterocycles (NAR), chiral centers (CHIRAL), spirocycles (SPIRO), and the sp³ carbon ratio in cyclic and acyclic moieties, enabling quantitative assessment of molecular scaffold novelty and three dimensional complexity.
According to the score distribution of patented molecules, the top 25% of the original patent dataset was defined as the high novelty region. MCE 18 high scoring compounds selected based on this criterion can effectively avoid scaffold patent conflicts and intellectual property risks from the source. Molecules in this range typically feature a high sp³ carbon ratio, abundant chiral centers, spirocycles, and fused heterocycles with prominent three dimensional conformations. Their spatial properties allow precise matching to complex non traditional undruggable target pockets such as PPI interfaces and allosteric sites, making them ideal structural types for early stage screening of First in class drugs.
MCE‑18 Novelty Focused drug‑Like library strictly selects molecules from the aforementioned high scoring range, containing more than 10,000 premium drug like molecules with highly diverse scaffolds and rich 3D diversity. It can be used for high throughput screening of well established targets such as kinases, GPCRs, and proteases, and is especially suitable for hit identification in allosteric modulation, protein–protein interactions, and various undruggable orphan targets, fully supporting early stage drug discovery for cutting edge innovat
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Protocols
Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!A suitable model is crucial in drug screening experiments. Organs can mimic the three-dimensional functional structure of internal organs, have similar spatial organization to corresponding organs, maintain some key characteristics, and reproduce some physiological functions. They are widely used for modeling and personalized drug screening physiological functions.2025-02-06
