Molecular modeling

By Targets:	Akt (1) Apoptosis (2) Arenavirus (2) Aurora Kinase (1) Bcl-2 Family (1) Bcr-Abl (1) Biochemical Assay Reagents (1) Carbonic Anhydrase (3) Cholinesterase (ChE) (2) Endogenous Metabolite (1) FLT3 (1) HDAC (1) Phosphatase (2) STAT (1) STING (1) VEGFR (3)
By Research Areas:	Cancer (8) Inflammation/Immunology (2) Metabolic Disease (2) Neurological Disease (4)

Targets Recommended: Molecular Glues

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-P1571

Nucleoprotein (396-404) NP 396	Arenavirus	Inflammation/Immunology
Nucleoprotein (396-404) is the 396 to 404 fragment of lymphocytic choriomeningitis virus (LCMV). Nucleoprotein (396-404) is the H-2D(b)-restricted immunodominant epitope and can be used as a molecular model of viral antigen .

HY-P1571A

Nucleoprotein (396-404) (TFA) NP 396 TFA	Arenavirus	Inflammation/Immunology
Nucleoprotein (396-404) TFA is the 396 to 404 fragment of lymphocytic choriomeningitis virus (LCMV). Nucleoprotein (396-404) TFA is the H-2D(b)-restricted immunodominant epitope and can be used as a molecular model of viral antigen .

HY-157214

NVS-STG2	STING	Cancer
NVS-STG2 is a molecular glue that targets STING and activates STING-mediated immune signaling. NVS-STG2 induces higher-order oligomerization of human STING by binding to pockets between adjacent STING dimer transmembrane domains, effectively acting as a molecular glue. NVS-STGI enhances the activity of cGAMP by inducing the formation of more abundant and larger oligomers. NVS-STG2 produces antitumor activity in animal models .

HY-N12840

Logmalicid B

Others Metabolic Disease

Logmalicid B is an iridoid glycoside compound that can be isolated from Cornus officinalis and can be used in diabetes research .

Logmalicid B	Others	Metabolic Disease
Logmalicid B is an iridoid glycoside compound that can be isolated from Cornus officinalis and can be used in diabetes research .

HY-126359

1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine SLPC; 18:0-18:2 PC	Endogenous Metabolite	Metabolic Disease
1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine can be chosen as a model used to investigate the volatile compounds from oxidised phosphatidylcholine molecular species. This method is applied to a real food sample, i.e. soy lecithin .

HY-149646

HDAC6-IN-24

HDAC Cancer

HDAC6-IN-24 (compound N1) is a inhibitor of HDAC6 .

HDAC6-IN-24	HDAC	Cancer
HDAC6-IN-24 (compound N1) is a inhibitor of HDAC6 .

HY-156754

3β-Hydroxy-lup-20(29)-en-16-one	Cholinesterase (ChE)	Neurological Disease
3β-Hydroxy-lup-20(29)-en-16-one (compound 9) is a dual inhibitor of AChE and BChE, with selectivity for BChE (IC₅₀: 28.9 μM) .

HY-N10487

Bleformin A	Cholinesterase (ChE)	Neurological Disease
Bleformin A is a potent BChE inhibitor with an IC₅₀ value of 5.2 μM. Bleformin A is a nature product that could be isolated from Bletilla striata. Bleformin A can be used for research of Alzheimer's disease (AD) .

HY-13072

Cenisertib 1 Publications Verification AS-703569; R-763	Aurora Kinase Bcr-Abl Akt STAT FLT3	Cancer
Cenisertib (AS-703569) is an ATP-competitive multi-kinase inhibitor that blocks the activity of Aurora-kinase-A/B, ABL1, AKT, STAT5 and FLT3. Cenisertib induces major growth-inhibitory effects by blocking the activity of several different molecular targets in neoplastic mast cells (MC). Cenisertib inhibits tumor growth in xenograft models of pancreatic, breast, colon, ovarian, and lung tumors and leukemia .

HY-103609

Pyrene Benzo[def]phenanthrene	Biochemical Assay Reagents	Others
Pyrene is a polycyclic aromatic hydrocarbon (PAH) composed of four fused benzene rings. It has a distinct aromatic odor, produced by incomplete combustion of organic matter. Pyrene exhibits strong fluorescence, emitting in the blue region of the spectrum, making it useful as a probe for studying molecular interactions in solution and on surfaces. Pyrene is also used as a model compound for the study of PAHs in various environments and biological systems because of its ubiquity in these environments. However, long-term exposure to pyrene has been associated with potential health risks, including carcinogenicity and mutagenicity.

HY-155758

hCA/VEGFR-2-IN-2	VEGFR Carbonic Anhydrase	Cancer
hCA/VEGFR-2-IN-2 (compound 8g) is an indolinonylbenzenesulfonamide and a potential dual inhibitor of cancer-associated hCA IX/XII and VEGFR-2. hCA/VEGFR-2-IN-2 inhibits VEGFR-2 (IC₅₀=204 nM) and has high binding activity to hCAs, with Kis of 3.6 nM (hCA IX), 16.1 nM (hCA II), 16.7 nM (hCA XII), and 75.3 nM (hCA I), respectively. hCA/VEGFR-2-IN-2 has antiproliferative activity on VEGFR-2-overexpressing breast cancer cells .

HY-155760

hCA/VEGFR-2-IN-3	VEGFR Carbonic Anhydrase	Cancer
hCA/VEGFR-2-IN-3 (compound 8j) is an indolinonylbenzenesulfonamide and a potential dual inhibitor of cancer-associated hCA IX/XII and VEGFR-2. hCA/VEGFR-2-IN-3 inhibits VEGFR-2 (IC₅₀=358 nM), has high binding activity to hCAs with Ki of 4.2 nM (hCA IX), 22.9 nM (hCA II), 25.1 nM (hCA I), 28.0 nM (hCA XII), respectively. hCA/VEGFR-2-IN-3 has antiproliferative activity against VEGFR-2 overexpressing breast cancer cells .

HY-155763

hCA/VEGFR-2-IN-4	VEGFR Carbonic Anhydrase	Cancer
hCA/VEGFR-2-IN-4 (compound 15b) is an indolinylbenzenesulfonamide and a potential dual inhibitor of cancer-associated hCA IX/XII and VEGFR-2. hCA/VEGFR-2-IN-4 inhibits VEGFR-2 (IC₅₀=0.811 μM) and has high binding activity to hCAs, with Ki of 3.8 nM (hCA XII), 6.2 nM (hCA IX), 19.8 nM (hCA II), and 35.5 nM (hCA I), respectively. hCA/VEGFR-2-IN-4 has antiproliferative activity on VEGFR-2-overexpressing breast cancer cells .

HY-108610A

Edelfosine

ET-18-OCH3
Apoptosis Cancer

Edelfosine (ET-18-OCH3) is a selective antitumour lipid targeting apoptosis through intracellular activation of Fas/CD95 Death receptor .

Edelfosine ET-18-OCH3	Apoptosis	Cancer
Edelfosine (ET-18-OCH3) is a selective antitumour lipid targeting apoptosis through intracellular activation of Fas/CD95 Death receptor .

HY-123960A

Raphin1 acetate 2 Publications Verification	Phosphatase	Neurological Disease
Raphin1 acetate is an orally bioavailable, selective inhibitor of the regulatory phosphatase PPP1R15B (R15B). Raphin1 acetate binds strongly to the R15B-PP1c holophosphatase (K_d=33 nM), and shows ~30-fold selective in binding R15B-PP1c over R15A-PP1c. Raphin1 acetate crosses the blood-brain barrier, and reduces organismal and molecular deficits in a mouse model of a protein misfolding disease .

HY-123960

Raphin1	Phosphatase	Neurological Disease
Raphin1 is an orally bioavailable, selective inhibitor of the regulatory phosphatase PPP1R15B (R15B). Raphin1 binds strongly to the R15B-PP1c holophosphatase (K_d=33 nM), and shows ~30-fold selective in binding R15B-PP1c over R15A-PP1c. Raphin1 crosses the blood-brain barrier, and reduces organismal and molecular deficits in a mouse model of a protein misfolding disease .

HY-149009

Bcl-2-IN-9	Bcl-2 Family Apoptosis	Cancer
Bcl-2-IN-9 is a novel proapoptotic Bcl-2 inhibitor with IC₅₀ value of 2.9 μM and low cytotoxic. Bcl-2-IN-9 mediates apoptosis by down-regulating expression of Bcl-2 in cancer cells and has a high selectivity against leukemia cells .

Cat. No.	Product Name

HY-L097

Animal Disease Model Inducer Library	50 compounds
Animal disease models are used in a variety of settings in basic research, such as studies on mechanisms of disease progression and evaluation new drugs. Animal models can be broadly classified into five categories: 1) experimental, 2) spontaneous, 3) negative, 4) orphan, 5) genetically engineered. Experimental models, which are induced artificially in the laboratory, are most common. Some small molecular compounds are usually used as inducers for animal models, such as Ceruletide for inflammatory model, Azoxymethane for tumor model. These inducers are useful tool in building animal models. MCE offers a unique collection of 50 animal model inducers, involving inflammatory model, tumor model, nervous disease model, etc. MCE Animal Disease Model library is a powerful tool for the establishment of animal disease models.

Animal Disease Model Inducer Library

50 compounds

Animal disease models are used in a variety of settings in basic research, such as studies on mechanisms of disease progression and evaluation new drugs. Animal models can be broadly classified into five categories: 1) experimental, 2) spontaneous, 3) negative, 4) orphan, 5) genetically engineered. Experimental models, which are induced artificially in the laboratory, are most common. Some small molecular compounds are usually used as inducers for animal models, such as Ceruletide for inflammatory model, Azoxymethane for tumor model. These inducers are useful tool in building animal models.

MCE offers a unique collection of 50 animal model inducers, involving inflammatory model, tumor model, nervous disease model, etc. MCE Animal Disease Model library is a powerful tool for the establishment of animal disease models.

Cat. No.	Product Name	Type

HY-103609

Pyrene Benzo[def]phenanthrene	Dyes
Pyrene is a polycyclic aromatic hydrocarbon (PAH) composed of four fused benzene rings. It has a distinct aromatic odor, produced by incomplete combustion of organic matter. Pyrene exhibits strong fluorescence, emitting in the blue region of the spectrum, making it useful as a probe for studying molecular interactions in solution and on surfaces. Pyrene is also used as a model compound for the study of PAHs in various environments and biological systems because of its ubiquity in these environments. However, long-term exposure to pyrene has been associated with potential health risks, including carcinogenicity and mutagenicity.

Pyrene

Benzo[def]phenanthrene

Dyes

Pyrene is a polycyclic aromatic hydrocarbon (PAH) composed of four fused benzene rings. It has a distinct aromatic odor, produced by incomplete combustion of organic matter. Pyrene exhibits strong fluorescence, emitting in the blue region of the spectrum, making it useful as a probe for studying molecular interactions in solution and on surfaces. Pyrene is also used as a model compound for the study of PAHs in various environments and biological systems because of its ubiquity in these environments. However, long-term exposure to pyrene has been associated with potential health risks, including carcinogenicity and mutagenicity.

Cat. No.	Product Name	Target	Research Area

HY-P1571

Nucleoprotein (396-404) NP 396	Arenavirus	Inflammation/Immunology
Nucleoprotein (396-404) is the 396 to 404 fragment of lymphocytic choriomeningitis virus (LCMV). Nucleoprotein (396-404) is the H-2D(b)-restricted immunodominant epitope and can be used as a molecular model of viral antigen .

HY-P1571A

Nucleoprotein (396-404) (TFA) NP 396 TFA	Arenavirus	Inflammation/Immunology
Nucleoprotein (396-404) TFA is the 396 to 404 fragment of lymphocytic choriomeningitis virus (LCMV). Nucleoprotein (396-404) TFA is the H-2D(b)-restricted immunodominant epitope and can be used as a molecular model of viral antigen .

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-N12840

Logmalicid B	Structural Classification Iridoids Cornaceae Cornus officinalis Sieb. et Zucc. Terpenoids Source classification Plants	Others
Logmalicid B is an iridoid glycoside compound that can be isolated from Cornus officinalis and can be used in diabetes research .

HY-126359

1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine SLPC; 18:0-18:2 PC	Structural Classification Natural Products Classification of Application Fields Source classification Metabolic Disease Endogenous metabolite Disease Research Fields	Endogenous Metabolite
1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine can be chosen as a model used to investigate the volatile compounds from oxidised phosphatidylcholine molecular species. This method is applied to a real food sample, i.e. soy lecithin .

HY-N10487

Bleformin A	Bletilla striata (Thunb. ex Murray) Rchb. f. Orchidaceae Source classification Polyphenols Plants	Cholinesterase (ChE)
Bleformin A is a potent BChE inhibitor with an IC₅₀ value of 5.2 μM. Bleformin A is a nature product that could be isolated from Bletilla striata. Bleformin A can be used for research of Alzheimer's disease (AD) .

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