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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
9 Results for "
cocrystal structure
" in MedChemExpress (MCE) Product Catalog:
Products (9)
9 Results for "cocrystal structure" in MCE Product Catalog:
Cat. No.: HY-170361
CAS No.: 3068001-31-7
Research Areas:
MTHFD2-IN-5 (Compound 16e) is a selective MTHFD2 inhibitor with an IC50 of 66 nM. MTHFD2-IN-5 selectively inhibits MTHFD2. MTHFD2-IN-5 exhibits anticancer activity against acute myeloid leukemia. MTHFD2-IN-5 acts synergistically with Alimta to inhibit the proliferation of acute myeloid leukemia cells .
Cat. No.: HY-178694
CAS No.: 120430-77-5
Target:
Research Areas:
DC-PRC2in-01 is a potent EZH2-EED interaction inhibitor with an IC50 of 4.21 μM and a Kd of 4.56 μM. DC-PRC2in-01 disrupts the EZH2-EED interaction, leading to degradation of PRC2 core proteins and decrease of H3K27me3 levels, inhibition of PRC2-driven lymphoma cell proliferation, and cell cycle arrest. DC-PRC2in-01 can be used for the research of PRC2-related cancers, such as Diffuse Large B-cell Lymphoma (DLBCL) and follicular lymphoma (FL) .
Cat. No.: HY-157032
CAS No.: 1613134-34-1
Target:
Research Areas:
Proteasome-IN-5 (compound 5) is a proteasome inhibitor .
Cat. No.: HY-125473
CAS No.: 1162665-52-2
Target:
Research Areas:
IDX375 is a novel non-nucleoside inhibitor with selective inhibitory activity against HCV NS5B. IDX375 has good selectivity for genotypes 1a and 1b. The structure and binding site of IDX375 were confirmed by X-ray cocrystal studies .
Cat. No.: HY-158335
DXR-IN-1 (Compound 13E) is an inhibitor of 1-deoxy-D-ketose 5-phosphate reductoisomerase (DXR). DXR-IN-1 is highly selective for P. falciparum DXR (IC50=0.030 μM). DXR-IN-1 inhibits the growth of P. falciparum by binding to the active site of DXR and blocking its catalytic activity .
Cat. No.: HY-182020
LpxH-IN-3 is a Klebsiella pneumoniae LpxH inhibitor with an IC50 of 0.17 μM. LpxH-IN-3 binds to the L-shaped hydrophobic binding pocket of Klebsiella pneumoniae LpxH, forms hydrogen bonds and other interactions with key residues, disrupts lipid A biosynthesis, and induces bacterial death. LpxH-IN-3 exhibits moderate antibacterial activity against Klebsiella pneumoniae and Escherichia coli. LpxH-IN-3 can be used for the research of klebsiella pneumoniae infection .
Cat. No.: HY-L948
11,501 compounds
PD-1/PD-L1 are key immune checkpoint targets that suppress T-cell-mediated anti-tumor immunity, representing a major focus in cancer immunotherapy. While antibody drugs dominate the clinic, they are limited by administration challenges and immune-related side effects. Small-molecule PD-1/PD-L1 inhibitors, with oral availability, good tissue penetration and low cost, have emerged as a promising next-generation strategy.
A PD-1/PD-L1 lead-like library was built via a five-step virtual screening process. After collecting 8,947 inhibitors from BindingDB and PubChem and filtering by activity and duplicates, AI similarity screening was performed using GeminiMol. Key pharmacophores were extracted from the PPI interface of co-crystal structures, and molecular was screened via a pharmacophore model, effectively enhancing target activity.
Containing 10,000 structurally diverse and drug-like molecules well-matched to the PD-L1 pocket, the library supports virtual docking, high-throughput screening and hit discovery, enabling efficient and rapid development of small-molecule immunotherapies.
Cat. No.: HY-L918
317 compounds
Targeted Protein Degradation (TPD) is a novel and promising approach to drug development. It shows great potential for targeting proteins traditionally considered "undruggable" due to the lack of enzymatic function and absence of binding sites by tagging them for degradation or recruiting natural degradation mechanisms.
Molecular glues are a type of small-molecule degraders that primarily induce novel interactions between E3 ubiquitin ligases and target proteins, forming ternary complexes that lead to protein ubiquitination and subsequent proteasomal degradation. Compared with PROTACs, molecular glues generally have lower molecular weights, higher cell permeability, and better drug-like properties. Additionally, the design of molecular glues is relatively simple, without the requirements for complex linkers and ligand optimization. As a result, molecular glues have gradually emerged as a promising therapeutic approach for various diseases.
Multiple types of molecular glues have been reported previously. Analysis of co-crystal complex structures reveals that CRBN-related molecular glues are more versatile. Therefore, MCE researchers select active molecules related to these targets as probes for artificial intelligence (AI) screening.Subsequently, molecular docking technology was used to verify whether the screened molecules retained the key pharmacophore features. Ultimately, we obtained 317 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.
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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
