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aromatic residues

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Bacterial (1) Biochemical Assay Reagents (1) Cholinesterase (ChE) (1) Drug Derivative (1) Environmental Pollutants (1) Glycosidase (1) Phosphodiesterase (PDE) (1)
By Research Areas:	Cardiovascular Disease (2) Infection (1) Inflammation/Immunology (1) Metabolic Disease (1) Neurological Disease (2)

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Screening Libraries

Fluorescent Dyes

Peptides

Natural
Products

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-D0193A

Ponceau 4R (85%) Acid Red 18 (85%); New Coccine (85%)	Environmental Pollutants Drug Derivative	Neurological Disease Inflammation/Immunology
Ponceau 4R (85%) (Acid Red 18 (85%); New Coccine (85%)) is an orally active synthetic food colorant and a HSA-binding aggregator. Ponceau 4R (85%) binds to HSA, inducing its partial unfolding, conformational changes and aggregation. Ponceau 4R (85%) serves as a food colorant and can be used in research on diseases including type Ⅱ diabetes, Parkinson's disease, Huntington's disease and spongiform encephalopathy .

HY-W014222

4-Nitrodiphenylamine p-nitrodiphenylamine	Biochemical Assay Reagents	Others
4-Nitrodiphenylamine (p-nitrodiphenylamine) is an aromatic amine antioxidant and a component of both burnt gunshot residue and unburnt gunpowder. 4-Nitrodiphenylamine is promising for research of stabilizing additives and antiozonants in rubber .

HY-B1167A

Ajmaline hydrochloride Cardiorythmine hydrochloride; (+)-Ajmaline hydrochloride	Others	Cardiovascular Disease
Ajmaline hydrochloride is a Class Ia antiarrhythmic agent. It inhibits HERG potassium channels with IC50s of 1.0 μmol/l and 42.3 μmol/l in HEK cells and moth spider oocytes respectively. The inhibitory effect of Ajmaline hydrochloride is rapid, reversible, and positive frequency dependent. It acts primarily on the open state of the HERG channel and may also be combined with the inactivated state. The inhibitory effect of ajmaline hydrochloride is dependent on aromatic residues in the S6 domain, and the sensitivity is significantly reduced in the inactivation-deficient HERG S620T channel. It can also slightly affect the activation voltage of HERG channels. Ajmaline hydrochloride's inhibitory effect on HERG channels may contribute to both its potent antiarrhythmic effects and its potential proarrhythmic risk.

HY-181744

AChE-IN-108	Cholinesterase (ChE)	Neurological Disease
AChE-IN-108 is a potent mixed-type acetylcholinesterase (AChE) inhibitor with an in vitro IC₅₀ of 0.17 nM. AChE-IN-108 acts on both free AChE and the enzyme-substrate complex to exert mixed-type inhibition. AChE-IN-108 can be used for the study of acetylcholinesterase inhibition in Alzheimer’s disease (AD) .

HY-P11772

LBP-14	Bacterial	Infection
LBP-14, a peptide, is a synthetic fragment of the LPS (HY-D1056) binding protein (LBP) and is a LPS antagonist. LBP-14 interacts with LPS via electrostatic contacts between arginine/lysine residues and LPS phosphate groups, and hydrophobic contacts between aromatic/aliphatic residues and LPS acyl chains, blocking LPS binding to LBP. LBP-14 moderately inhibits LPS-induced TNF-α formation. LBP-14 can be used for the research of gram-negative sepsis .

HY-103084

PDE5-IN-1	Phosphodiesterase (PDE)	Cardiovascular Disease
PDE5-IN-1 is an orally active, selective PDE5 inhibitor with an IC₅₀ of 5.6 nM. PDE5-IN-1 forms hydrogen bond interactions with the Q817 residue in the catalytic domain of PDE5, and aromatic π-π stacking interactions with the F820 residue. PDE5-IN-1 exerts anti-cardiac hypertrophy and vasodilatory effects, reduces mean pulmonary arterial pressure and right ventricular hypertrophy index. PDE5-IN-1 can be used in the research of pulmonary arterial hypertension .

HY-182289

LY-23	Glycosidase	Metabolic Disease
LY-23 is an orally active α-glucosidase inhibitor (K_i = 0.05 μM), with IC₅₀ values of 0.18 μM, 0.14 μM and 0.51 μM against maltase, sucrase and isomaltase, respectively. LY-23 reduces the level of postprandial blood glucose elevation. LY-23 is applicable to research related to postprandial hyperglycemia .

Cat. No.	Product Name

HY-L913

Tyrosine Focused Covalent Fragment Library	104 compounds
Recently, significant advancements in tyrosine-targeting electrophiles have primarily occurred in the field of protein-protein interactions (PPIs), where cysteine residues are often underrepresented and novel chemistries are needed to address these interfaces. In this context, tyrosines are frequently more accessible compared to more buried binding sites. Moreover, they are commonly found at "hot spots," which are functional epitopes of PPIs, with 12.3% of the residues consisting of tyrosines. This prevalence is likely due to the hydrophobic nature of tyrosine, its ability to participate in aromatic π-interactions, and its capacity for hydrogen bonding. Beyond PPIs, some progress has also been made in covalent tyrosine targeting in other areas where more commonly addressed side chains are lacking. Even though tyrosine has a slightly lower pKa value compared to the protonated lysine side chain (approximately 10 vs. 10.5 for the unprotected amino acid side chains), significantly less progress has been made in the development of tyrosine-targeted covalent ligands compared to lysine. This is likely due to the reduced flexibility of the tyrosine side chain and the greater steric hindrance of its hydroxy group, which makes it more challenging to adopt suitable reaction geometries. Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 124 fragment molecules which can target tyrosine residue and can be used for fragment-based covalent drug discovery.

Tyrosine Focused Covalent Fragment Library

104 compounds

Recently, significant advancements in tyrosine-targeting electrophiles have primarily occurred in the field of protein-protein interactions (PPIs), where cysteine residues are often underrepresented and novel chemistries are needed to address these interfaces. In this context, tyrosines are frequently more accessible compared to more buried binding sites. Moreover, they are commonly found at "hot spots," which are functional epitopes of PPIs, with 12.3% of the residues consisting of tyrosines. This prevalence is likely due to the hydrophobic nature of tyrosine, its ability to participate in aromatic π-interactions, and its capacity for hydrogen bonding. Beyond PPIs, some progress has also been made in covalent tyrosine targeting in other areas where more commonly addressed side chains are lacking. Even though tyrosine has a slightly lower pKa value compared to the protonated lysine side chain (approximately 10 vs. 10.5 for the unprotected amino acid side chains), significantly less progress has been made in the development of tyrosine-targeted covalent ligands compared to lysine. This is likely due to the reduced flexibility of the tyrosine side chain and the greater steric hindrance of its hydroxy group, which makes it more challenging to adopt suitable reaction geometries.

Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 124 fragment molecules which can target tyrosine residue and can be used for fragment-based covalent drug discovery.

HY-L928

GPCR Targeted Diversity Library	7,113 compounds
G protein-coupled receptors (GPCRs) are membrane proteins in humans and one of the most important targets in drug discovery. Approximately 35% of launched drugs are targeted GPCRs, making them a crucial class of targets in drug discovery. The orthosteric site of a GPCR is its endogenous ligand’s (such as neurotransmitters or hormones) binding site. This site plays a central role in signal transduction. Small molecules binding to this site typically contain a protonatable amino group, enabling the formation of salt bridges or hydrogen bonds with acidic residues in the binding pocket. In contrast, the allosteric site does not directly initiate signaling but modulates the signal intensity of the GPCR by altering or stabilizing the conformation of the orthosteric site. Small molecules binding to the allosteric site often contain multiple aromatic rings to occupy hydrophobic pockets and achieve their functional effects. MCE has collected over 7,113 reported bioactive molecules targeting GPCRs, covering Class A, B, and C GPCRs. These small molecules were subjected to AI representation to extract 2D and 3D features. Subsequently, we do screening by AI score based on similarity to identify molecules in diversity library highly similar to the reported bioactive molecules in both 2D and 3D, with a threshold greater than 0.7. Further screening based on cLogP was applied to select molecules with good lipophilicity, which facilitates the binding of small molecules to GPCRs. This diversity library can be widely applied to the discovery of compounds targeting GPCR proteins.

GPCR Targeted Diversity Library

7,113 compounds

G protein-coupled receptors (GPCRs) are membrane proteins in humans and one of the most important targets in drug discovery. Approximately 35% of launched drugs are targeted GPCRs, making them a crucial class of targets in drug discovery.

The orthosteric site of a GPCR is its endogenous ligand’s (such as neurotransmitters or hormones) binding site. This site plays a central role in signal transduction. Small molecules binding to this site typically contain a protonatable amino group, enabling the formation of salt bridges or hydrogen bonds with acidic residues in the binding pocket. In contrast, the allosteric site does not directly initiate signaling but modulates the signal intensity of the GPCR by altering or stabilizing the conformation of the orthosteric site. Small molecules binding to the allosteric site often contain multiple aromatic rings to occupy hydrophobic pockets and achieve their functional effects.

MCE has collected over 7,113 reported bioactive molecules targeting GPCRs, covering Class A, B, and C GPCRs. These small molecules were subjected to AI representation to extract 2D and 3D features. Subsequently, we do screening by AI score based on similarity to identify molecules in diversity library highly similar to the reported bioactive molecules in both 2D and 3D, with a threshold greater than 0.7. Further screening based on cLogP was applied to select molecules with good lipophilicity, which facilitates the binding of small molecules to GPCRs. This diversity library can be widely applied to the discovery of compounds targeting GPCR proteins.

Cat. No.	Product Name	Type

HY-D0193A

Ponceau 4R (85%) Acid Red 18 (85%); New Coccine (85%)	Fluorescent Dyes
Ponceau 4R (85%) (Acid Red 18 (85%); New Coccine (85%)) is an orally active synthetic food colorant and a HSA-binding aggregator. Ponceau 4R (85%) binds to HSA, inducing its partial unfolding, conformational changes and aggregation. Ponceau 4R (85%) serves as a food colorant and can be used in research on diseases including type Ⅱ diabetes, Parkinson's disease, Huntington's disease and spongiform encephalopathy .

Ponceau 4R (85%)

Acid Red 18 (85%); New Coccine (85%)

Fluorescent Dyes

Ponceau 4R (85%) (Acid Red 18 (85%); New Coccine (85%)) is an orally active synthetic food colorant and a HSA-binding aggregator. Ponceau 4R (85%) binds to HSA, inducing its partial unfolding, conformational changes and aggregation. Ponceau 4R (85%) serves as a food colorant and can be used in research on diseases including type Ⅱ diabetes, Parkinson's disease, Huntington's disease and spongiform encephalopathy .

Cat. No.	Product Name	Target	Research Area

HY-P11772

LBP-14	Bacterial	Infection
LBP-14, a peptide, is a synthetic fragment of the LPS (HY-D1056) binding protein (LBP) and is a LPS antagonist. LBP-14 interacts with LPS via electrostatic contacts between arginine/lysine residues and LPS phosphate groups, and hydrophobic contacts between aromatic/aliphatic residues and LPS acyl chains, blocking LPS binding to LBP. LBP-14 moderately inhibits LPS-induced TNF-α formation. LBP-14 can be used for the research of gram-negative sepsis .

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-B1167A

Ajmaline hydrochloride Cardiorythmine hydrochloride; (+)-Ajmaline hydrochloride	Rauvolfia verticillata (Lour.) Baill. Apocynaceae Natural Products Plants Source Classification	Others
Ajmaline hydrochloride is a Class Ia antiarrhythmic agent. It inhibits HERG potassium channels with IC50s of 1.0 μmol/l and 42.3 μmol/l in HEK cells and moth spider oocytes respectively. The inhibitory effect of Ajmaline hydrochloride is rapid, reversible, and positive frequency dependent. It acts primarily on the open state of the HERG channel and may also be combined with the inactivated state. The inhibitory effect of ajmaline hydrochloride is dependent on aromatic residues in the S6 domain, and the sensitivity is significantly reduced in the inactivation-deficient HERG S620T channel. It can also slightly affect the activation voltage of HERG channels. Ajmaline hydrochloride's inhibitory effect on HERG channels may contribute to both its potent antiarrhythmic effects and its potential proarrhythmic risk.

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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

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aromatic residues

Inhibitors & Agonists

Screening Libraries

Fluorescent Dyes

Peptides

NaturalProducts

Natural
Products