Search Result

Results for "

cocrystal structures

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Bacterial (1) Endogenous Metabolite (1) FAK (1) Histone Methyltransferase (1) Methylenetetrahydrofolate Dehydrogenase (MTHFD) (1) Parasite (1) Proteasome (1)
By Research Areas:	Cancer (3) Infection (3)

Inhibitors & Agonists

Screening Libraries

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-170361

MTHFD2-IN-5	Methylenetetrahydrofolate Dehydrogenase (MTHFD)	Cancer
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 .

HY-157553

FAK-IN-19	FAK	Cancer
FAK-IN-19 (ligand3) is an inhibitor in a co-crystal structure with FAK. FAK-IN-19 has anticancer effects .

HY-178694

DC-PRC2in-01	Histone Methyltransferase	Cancer
DC-PRC2in-01 is a potent EZH2-EED interaction inhibitor with an IC₅₀ of 4.21 μM and a K_d 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) .

HY-157032

Proteasome-IN-5	Proteasome	Others
Proteasome-IN-5 (compound 5) is a proteasome inhibitor .

HY-125473

IDX375	Endogenous Metabolite	Infection
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 .

HY-158335

DXR-IN-1	Parasite	Infection
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 .

HY-182020

LpxH-IN-3	Bacterial	Infection
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.	Product Name

HY-L918

Molecular Glue-like Compound Library	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.

Molecular Glue-like Compound Library

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.

Inquiry Online

Your information is safe with us. * Required Fields.

MCE Japan Authorized Agent ナミキ商事株式会社コスモ・バイオ株式会社重松貿易株式会社
Salutation			Country or Region *
Applicant Name *			Organization Name *
Department *
Email Address *			Product Name *
Cat. No.			Requested quantity *
Phone Number *
Remarks

Inquiry Online

Inquiry Information

Product Name:
Cat. No.:
Quantity:
MCE Japan Authorized Agent:

BODIPY 493/503 purchased from MedChemExpress. Usage Cited in: Nat Commun. 2025 Feb 1;16(1):1241. [Abstract]

MedchemExpress Validation 01

Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred to a PVDF membrane and blocked with 5% non-fat milk in TBST for 2 hour at room temperature. The primary antibody (1/1000) and Loading control antibody (Beta Actin, HY-P80438, 1/10000) was used in 5% non-fat milk in TBST at 4°C overnight. Goat Anti-Mouse/Rabbit IgG-HRP Secondary Antibody (1/10000) was used for 1 hour at room temperature. Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred to a PVDF membrane and blocked with 5% non-fat milk in TBST for 2 hour at room temperature. The primary antibody (1/1000) and Loading control antibody (Beta Actin, HY-P80438, 1/10000) was used in 5% non-fat milk in TBST at 4°C overnight. Goat Anti-Mouse/Rabbit IgG-HRP Secondary Antibody (1/10000) was used for 1 hour at room temperature. Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred to a PVDF membrane and blocked with 5% non-fat milk in TBST for 2 hour at room temperature. The primary antibody (1/1000) and Loading control antibody (Beta Actin, HY-P80438, 1/10000) was used in 5% non-fat milk in TBST at 4°C overnight. Goat Anti-Mouse/Rabbit IgG-HRP Secondary Antibody (1/10000) was used for 1 hour at room temperature.

BODIPY 493/503 purchased from MedChemExpress. Usage Cited in: Nat Commun. 2025 Feb 1;16(1):1241. [Abstract]

MedchemExpress Validation 01

MedchemExpress Validation 03

Western blot analysis of extracts from THP-1(lane 2(20μg), Jurkat (lane 3(20μg) and NIH3T3(lane 4(20μg) using FOXO1A (HY-P80132) Rabbit mAb. Proteins were transferred

MedchemExpress Validation 04

MedchemExpress Validation

We use cookies

MedChemExpress values your privacy and your trust is important to us. We use cookies to enhance your website experience. Some cookies are necessary to run the website. Privacy and Cookie Policy

Name
Email *

	Sorry, but the email address you supplied was invalid.