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crystal structure

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By Targets:	Bacterial (3) Biochemical Assay Reagents (3) Cyclic GMP-AMP Synthase (1) Cytochrome P450 (1) Dipeptidyl Peptidase (1) Drug Derivative (1) Endogenous Metabolite (1) Epigenetic Reader Domain (1) FAK (1) Glyoxalase (GLO) (1) Histone Acetyltransferase (1) Histone Methyltransferase (1) HIV Protease (1) PROTACs (1) Ras (1) Virus Protease (1) WDR5 (1)
By Research Areas:	Cancer (8) Infection (3) Inflammation/Immunology (1)

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Cat. No.	Product Name	Target	Research Areas	Chemical Structure

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-N3213

Naringenin triacetate	Epigenetic Reader Domain	Cancer
Naringenin triacetate is a flavonoid isolated from plant, exhibits a good binding affinity with multiple crystal structures of first bromodomain BRD4 (BRD4 BD1) .

HY-125630

Decacyclene	Biochemical Assay Reagents	Others
Decacyclene is a large polycyclic aromatic hydrocarbon with a triple symmetry. Decacyclene is a three-blade molecular propeller in the solid state, and crystal structure analysis shows that the molecule has a non-planar twisted form, and the crystal is chiral, which may correspond to the enantiomers of the Decacyclene propeller. Decacyclene can be used for research in chemical synthesis and materials science .

HY-168385

1,3-Dimyristoyl-2-oleoylglycerol	Drug Derivative	Others
1,3-Dimyristoyl-2-oleoylglycerol is a crystal structure of the beta1 polymorphs of mono-unsaturated triacylglycerols .

HY-146656

Glyoxalase I inhibitor 4	Glyoxalase (GLO)	Cancer
Glyoxalase I inhibitor 4 (compound 14) is a potent glyoxalase I inhibitor with an K_i of 10 nM .

HY-121125

Aucubigenin	Others	Others
Aucubigenin, the aglycone of the iridoid glycoside aucubin, has been characterized through X-ray diffraction analysis. Its crystal structure reveals monoclinic symmetry with specific conformations adopted by its cyclopentane and pyran rings. The study also determined the absolute configurations of both aucubin and aucubigenin. Significant O-H O hydrogen bonding interactions were observed in the crystal lattices of both compounds, highlighting their structural stability and potential for intermolecular interactions .

HY-120757

LP-130	Virus Protease	Others
LP-130 is a statin-based inhibitor that is a universal inhibitor with nanomolar inhibitory activity against all tested retroviral proteases. Crystal structure studies of its binding to different retroviral proteases have shown that it can adapt to different active site regions to achieve inhibition.

HY-157659

WDR5-MLL1 antagonist 1	WDR5	Others
WDR5-MLL1 antagonist 1 (compound 47) is a compound optimized through protein crystal structure guidance. It has stronger antagonistic activity against WDR5-MLL interaction with a dissociation constant (Kd) of 0.3μM.

HY-118267

Lentinellic acid	Bacterial	Cancer
Lentinellic acid is an antimicrobial and cytotoxic diterpenoid with biological activity. Lentinellic acid exerts its antimicrobial activity by inhibiting the growth of microorganisms. Lentinellic acid also shows inhibitory effects on tumor cells and has potential anticancer properties. The structure of lentinellic acid was determined by spectroscopic methods and single crystal X-ray analysis .

HY-122079

NSC1011	Ras	Cancer
NSC1011 is a potent Ras converting enzyme 1 endoprotease (Rce1) inhibitor with an IC₅₀ value of 6.9 µM for HsRce1 (crystal structure of the human Rce1). NSC1011 induces mislocalizing EGFR-H-Ras, EGFR-N-Ras, and EGFR-K-Ras .

HY-N11940

Acetyl-binankadsurin A	HIV Protease	Infection
Acetyl-binankadsurin A (compound 5) is a lignan isolated from Kadsura longipedunculata. Acetyl-binankadsurin A has low inhibitory activity against HIV-1 protease, with IC₅₀ >100 μg/mL .

HY-157170

CYP450-IN-1	Cytochrome P450	Cancer
CYP450-IN-1 (compound 2e) is a potent inhibitor of CYP450 .

HY-149526

cGAS-IN-1	Cyclic GMP-AMP Synthase	Inflammation/Immunology
cGAS-IN-1 (compound C20) is a flavonoid and Cyclic GMP-AMP Synthase (cGAS) inhibitor with IC₅₀s of 2.28 μM (human cGAS) and 1.44 μM (mouse cGAS). Abnormal activation of cGAS is associated with a variety of immune-mediated inflammatory diseases, and cGAS-IN-1 has potential anti-inflammatory activity .

HY-120631A

BMS-538305 hydrochloride	Dipeptidyl Peptidase	Others
BMS-538305 hydrochloride is a potent and selective inhibitor of dipeptidyl peptidase IV (DPP-IV), exhibiting strong biological activity by forming a reversible covalent complex with the enzyme. BMS-538305 hydrochloride demonstrates its mechanism of action through the covalent attachment between the nitrile carbon of the inhibitor and the enzyme residue S630, as unveiled by the X-ray crystal structure analysis.

HY-W010361

Tetramethylammonium acetate	Biochemical Assay Reagents	Others
Tetramethylammonium acetate is an organic compound commonly used as a phase transfer catalyst in organic synthesis reactions, especially those involving charged species or polar reagents. It can facilitate the transfer of reactants between two immiscible phases, such as water and organic solvents, by forming stable ion pairs. Additionally, Tetramethylammonium acetate has been used to prepare a variety of organic compounds, including esters, amides, and carboxylic acids. Due to its unique physicochemical properties, it has also been investigated for its potential use in developing new materials such as ionic liquids and liquid crystals. "x" in the formula represents the number of water molecules in the crystal structure, which can vary depending on the preparation method.

HY-116255

MS453	Histone Methyltransferase	Others
MS453 is a potent and highly selective SETD8 inhibitor with an IC50 value of 804 nM. MS453 specifically modifies a cysteine residue close to the inhibitor binding site. MS453 is selective for 28 other methyltransferases. The crystal structure of MS453 reveals its binding mode to SETD8, providing an atomic-level view for the development of high-quality chemical probes for SETD8 .

HY-B2143

Montmorillonite	Biochemical Assay Reagents Bacterial	Infection
Montmorillonite is composed of two layers of co-top connected silicon oxygen tetrahedral sheet and one layer of co-edge connected aluminum (magnesium) oxygen (hydroxide) octahedral sheet, which consists of a 2:1 structure containing water of crystal. Montmorillonite can be used for large-scale industrial decontamination and can effectively remove harmful ions in sewage. Montmorillonite can also be used as a carrier of ionic antibacterial agents because of its exchangeable hydrated cations, which can adsorb bacteria .

HY-157433

Mab-SaS-IN-1	Bacterial	Infection
Mab-SaS-IN-1 (compoud 1H) is Mab-SaS inhibitor with the IC₅₀ of 2 μM. Mab-SaS-IN-1 can be used for study of antibiosis by blocking iron uptake and metabolism .

HY-W131302

Ethylenediaminediacetic acid N,N-Ethylenediglycine	Endogenous Metabolite	Cancer
Ethylenediaminediacetic acid (N,N-Ethylenediglycine) is an important ligand that enhances the antiproliferative activity of metal complexes. The complexes formed by ethylenediacetic acid and metal ions exhibited significant antiproliferative properties in MCF-7 cancer cell line. The metal complexes of ethylenediacetic acid were able to interact with DNA and were studied by CD and EPR spectroscopy techniques. Ethylenediaminediacetic acid and its metal complexes were able to induce cell cycle arrest at the G(0)/G(1) phase. The crystal structure analysis of ethylenediacetic acid provided important structural information for understanding its biological activity .

HY-161958

dCE-2	PROTACs Histone Acetyltransferase	Cancer
dCE-2 (compound 5) is a PROTAC targeting CREB binding protein (CBP) and E1A-associated protein (EP300), which was developed based on the crystal structure of bromodomain (BRD) inhibitors. dCE-2 is composed of E3 ubiquitin ligase ligand Thalidomide-4-OH (HY-103596) (blue part), PROTAC Linker tert-Butyl 11-aminoundecanoate (HY-130715) (black part) and PROTAC target protein ligand EP300/CBP ligand 2 (HY-161960) (red part), of which the target protein ligand activity control is EP300/CBP ligand 1 (HY-161959), and the conjugate of E3 ubiquitin ligase ligand + Linker is Thalidomide-NH-C10-Boc (HY-161961) ^{[1] ^.}

Cat. No.	Product Name

HY-L918

Molecular Glue-like Compound Library	320 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 320 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.

Molecular Glue-like Compound Library

320 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 320 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.

Cat. No.	Product Name	Type

HY-W010361

Tetramethylammonium acetate	Biochemical Assay Reagents
Tetramethylammonium acetate is an organic compound commonly used as a phase transfer catalyst in organic synthesis reactions, especially those involving charged species or polar reagents. It can facilitate the transfer of reactants between two immiscible phases, such as water and organic solvents, by forming stable ion pairs. Additionally, Tetramethylammonium acetate has been used to prepare a variety of organic compounds, including esters, amides, and carboxylic acids. Due to its unique physicochemical properties, it has also been investigated for its potential use in developing new materials such as ionic liquids and liquid crystals. "x" in the formula represents the number of water molecules in the crystal structure, which can vary depending on the preparation method.

Tetramethylammonium acetate

Biochemical Assay Reagents

Tetramethylammonium acetate is an organic compound commonly used as a phase transfer catalyst in organic synthesis reactions, especially those involving charged species or polar reagents. It can facilitate the transfer of reactants between two immiscible phases, such as water and organic solvents, by forming stable ion pairs. Additionally, Tetramethylammonium acetate has been used to prepare a variety of organic compounds, including esters, amides, and carboxylic acids. Due to its unique physicochemical properties, it has also been investigated for its potential use in developing new materials such as ionic liquids and liquid crystals. "x" in the formula represents the number of water molecules in the crystal structure, which can vary depending on the preparation method.

Cat. No.	Product Name	Target	Research Area

HY-120757

LP-130	Virus Protease	Others
LP-130 is a statin-based inhibitor that is a universal inhibitor with nanomolar inhibitory activity against all tested retroviral proteases. Crystal structure studies of its binding to different retroviral proteases have shown that it can adapt to different active site regions to achieve inhibition.

Naringenin triacetate	Structural Classification Flavonoids Classification of Application Fields Flavonones Source classification Rutaceae Plants Disease Research Fields Citrus Cancer	Epigenetic Reader Domain
Naringenin triacetate is a flavonoid isolated from plant, exhibits a good binding affinity with multiple crystal structures of first bromodomain BRD4 (BRD4 BD1) .

Aucubigenin	Plantaginaceae Structural Classification Iridoids Terpenoids Source classification Plants Pseudolysimachion linariifolium subsp. dilatatum (Nakai & Kitag.) D. Y. Hong	Others
Aucubigenin, the aglycone of the iridoid glycoside aucubin, has been characterized through X-ray diffraction analysis. Its crystal structure reveals monoclinic symmetry with specific conformations adopted by its cyclopentane and pyran rings. The study also determined the absolute configurations of both aucubin and aucubigenin. Significant O-H O hydrogen bonding interactions were observed in the crystal lattices of both compounds, highlighting their structural stability and potential for intermolecular interactions .

Lentinellic acid	Structural Classification Microorganisms Terpenoids Sesquiterpenes Source classification	Bacterial
Lentinellic acid is an antimicrobial and cytotoxic diterpenoid with biological activity. Lentinellic acid exerts its antimicrobial activity by inhibiting the growth of microorganisms. Lentinellic acid also shows inhibitory effects on tumor cells and has potential anticancer properties. The structure of lentinellic acid was determined by spectroscopic methods and single crystal X-ray analysis .

Acetyl-binankadsurin A	Structural Classification Source classification Lignans Phenylpropanoids Plants Schisandraceae Kadsura longipedunculata Finet et Gagnep.	HIV Protease
Acetyl-binankadsurin A (compound 5) is a lignan isolated from Kadsura longipedunculata. Acetyl-binankadsurin A has low inhibitory activity against HIV-1 protease, with IC₅₀ >100 μg/mL .

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crystal structure

Inhibitors & Agonists

Screening Libraries

Biochemical Assay Reagents

Peptides

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