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Crystal structure

" in MedChemExpress (MCE) Product Catalog:

23

Inhibitors & Agonists

1

Biochemical Assay Reagents

5

Natural
Products

Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-N0454
    DL-Arginine
    3 Publications Verification

    		 Others Cardiovascular Disease
    DL-Arginine is used in physicochemical analysis of amino acid complexation dynamics and crystal structure formations.
    DL-Arginine
  • 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) .
    Naringenin triacetate
  • HY-125630
    Decacyclene

    		Others 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 .
    Decacyclene
  • 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 .
    FAK-IN-19
  • HY-146656
    Glyoxalase I inhibitor 4

    		Glyoxalase (GLO) Cancer
    Glyoxalase I inhibitor 4 (compound 14) is a potent glyoxalase I inhibitor with an Ki of 10 nM .
    Glyoxalase I inhibitor 4
  • 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 .
    Aucubigenin
  • HY-120757
    LP-130

    		Others 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.
    LP-130
  • HY-157659
    WDR5-MLL1 antagonist 1

    		Others 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.
    WDR5-MLL1 antagonist 1
  • HY-121690
    Semotiadil

    SD-3211

    		 Others Others
    Semotiadil is a novel calcium antagonist whose stereochemical structure was investigated by X-ray crystallography and circular dichroism spectroscopy. X-ray structural analysis was performed using its enantiomeric salts with (S)-(+)-mandelic acid (2); 1 (mandelate salt). The R absolute configuration of 1, which was previously determined by chemical transformation of an optically active synthetic precursor, was directly confirmed by this analysis. Hydrogen bonding, charge repulsion, and hydrophobic interactions that stabilize the crystal structure were observed in the crystals. Circular dichroism spectra of 1 (mandelate salt) and 1 (hydrofuranate salt) in ethanolic solution showed similar spectral patterns. The CD bands of each chromophore were unambiguously assigned, and the conformation of the benzothiazole ring was determined using the optical rotation rule. The X-ray and CD data confirmed the P conformation of the benzothiazole ring and the equatorial position of the 2-phenyl ring in both the crystal and ethanolic solution states. These findings are in good agreement with our previous results on the conformational analysis of 2-arylbenzothiazole derivatives.
    Semotiadil
  • HY-118267
    Lentinellic acid

    		Others 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 .
    Lentinellic acid
  • HY-122079
    NSC1011

    		Others 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 .
    NSC1011
  • 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 .
    cGAS-IN-1
  • 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 .
    Acetyl-binankadsurin A
  • HY-157170
    CYP450-IN-1

    		Cytochrome P450 Cancer
    CYP450-IN-1 (compound 2e) is a potent inhibitor of CYP450 .
    CYP450-IN-1
  • HY-120631A
    BMS-538305 hydrochloride

    		Others 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.
    BMS-538305 hydrochloride
  • 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.
    Tetramethylammonium acetate
  • HY-116255
    MS453

    		Others 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 .
    MS453
  • HY-18674
    K-Ras-IN-1

    		Ras Cancer
    K-Ras-IN-1 is a small molecule K-Ras inhibitor. K-Ras-IN-1 binds to K-Ras (WT), K-Ras (G12D), K-Ras (G12V), and H-Ras in a hydrophobic pocket that is occupied by Tyr-71 in the apo-Ras crystal structure. K-Ras-IN-1 is promising for research of pancreatic, colon and lung cancer .
    K-Ras-IN-1
  • 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 .
    Mab-SaS-IN-1
  • HY-W131302
    Ethylenediaminediacetic acid

    N,N-Ethylenediglycine

    		 Others 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 .
    Ethylenediaminediacetic acid
  • HY-121635
    FOX-7

    		Others Others
    new chapter in the metallochemistry of FOX-7 (1,1-diamino-2,2-dinitroethylene) The first Cu(NH3)2(FOX)2 and various Cu(amine)2(FOX)2 (methyl, propyl and dimethylamine) complexes were synthesized using meta reactions. The crystal structures of Cu(NH3)2(FOX)2 and Cu(C3H7NH2)2(FOX)2 show a planar square geometry for copper, which helps to understand the bonding mode in the FOX-7 copper complex, which is supported by natural bond orbital (NBO) calculations. Anhydrous K-FOX was also structured.
    FOX-7
  • 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] .
    dCE-2
  • HY-118046
    GSK2163632A

    		G Protein-coupled Receptor Kinase (GRK) Cardiovascular Disease
    GSK2163632A is a selective G protein-coupled receptor kinase (GRK) inhibitor that may serve as a probe for studying heart failure and Parkinson's disease. Screening of known protein kinase inhibitors by differential scanning fluorescence method revealed that the melting points of GRK2 and GRK5 increased. Enzymatic assays of the 14 most stable hits revealed that three exhibited nanomolar inhibitory potency against a single GRK, with some showing significant selectivity. Most of the identified compounds can be divided into two categories: indazole/dihydropyrimidine compounds selectively inhibit GRK2, and pyrrolopyrimidine compounds effectively inhibit GRK1 and GRK5 but with modest selectivity. The two most inhibitory representative compounds, GSK180736A and GSK2163632A, are co-crystals with GRK2 and GRK1, respectively, and their atomic structures were determined to 2.6 and 1.85 ? distances, respectively. GSK180736A, as an inhibitor of Rho-related coiled-coil protein kinase, binds to GRK2 in a manner similar to paroxetine, while GSK2163632A, as an inhibitor of insulin-like growth factor 1 receptor, occupies a novel region of the GRK active site cleft and may be used to achieve more Selectivity. However, both compounds inhibited GRK no more potently than their original targets. These data provide a basis for the rational design of more effective and selective GRK inhibitors in the future .
    GSK2163632A

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