Search Result

Pathways Recommended:	GPCR/G Protein

Results for "

GPCR ligand

" in MedChemExpress (MCE) Product Catalog:

By Targets:	G protein-coupled Bile Acid Receptor 1 (2) Orphan GPCR (1) 5-HT Receptor (1) Adrenergic Receptor (1) Angiotensin Receptor (2) Arrestin (1) Aryl Hydrocarbon Receptor (1) CCR (1) EBI2/GPR183 (3) Endogenous Metabolite (3) Epigenetic Reader Domain (1) ERK (1) Free Fatty Acid Receptor (1) GLP Receptor (1) Isotope-Labeled Compounds (1) Ligands for Target Protein for PROTAC (1) Neuromedin U Receptor (NMUR) (1) Neuropeptide B/W Receptor (3) Transmembrane Glycoprotein (2)
By Research Areas:	Cancer (2) Cardiovascular Disease (3) Inflammation/Immunology (2) Metabolic Disease (3) Neurological Disease (7)

By Targets:

G protein-coupled Bile Acid Receptor 1 (2)

Orphan GPCR (1)

5-HT Receptor (1)

Adrenergic Receptor (1)

Angiotensin Receptor (2)

Arrestin (1)

Aryl Hydrocarbon Receptor (1)

CCR (1)

EBI2/GPR183 (3)

Endogenous Metabolite (3)

Epigenetic Reader Domain (1)

ERK (1)

Free Fatty Acid Receptor (1)

GLP Receptor (1)

Isotope-Labeled Compounds (1)

Ligands for Target Protein for PROTAC (1)

Neuromedin U Receptor (NMUR) (1)

Neuropeptide B/W Receptor (3)

Transmembrane Glycoprotein (2)

By Research Areas:

Cancer (2)

Cardiovascular Disease (3)

Inflammation/Immunology (2)

Metabolic Disease (3)

Neurological Disease (7)

Inhibitors & Agonists

Screening Libraries

Peptides

Inhibitory Antibodies

Natural
Products

Isotope-Labeled Compounds

Targets Recommended: Target Protein Ligand-Linker Conjugates Orphan GPCR E3 Ligase Ligand-Linker Conjugates PD-1/PD-L1 G protein-coupled Bile Acid Receptor 1

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-113962

7α,25-Dihydroxycholesterol 3 Publications Verification 7α,25-OHC	EBI2/GPR183 Endogenous Metabolite	Inflammation/Immunology
7α, 25-dihydroxycholesterol (7α,25-OHC) is a potent and selective agonist and endogenous ligand of the orphan GPCR receptor EBI2 (GPR183). 7α, 25-dihydroxycholesterol is highly potent at activating EBI2 (EC₅₀=140 pM; K_d=450 pM). 7α, 25-dihydroxycholesterol can serve as a chemokine directing migration of B cells, T cells and dendritic cells .

HY-B2132

Tryptamine 1 Publications Verification 3-(2-Aminoethyl)indole~2-(3-Indolyl)ethylamine	Endogenous Metabolite 5-HT Receptor Aryl Hydrocarbon Receptor	Neurological Disease Metabolic Disease
Tryptamine is a selective, blood-brain-penetrating 5-HT4 receptor agonist (EC50=1-3 mM) and an endogenous ligand of the aryl hydrocarbon receptor (AHR) (Kd=10-50 nM). Tryptamine promotes intestinal anion secretion and fluid transport by activating G protein-coupled receptors (GPCRs) and accelerates gastrointestinal motility. Tryptamine regulates Th17/Treg balance to inhibit neuroinflammation, competitively binds to 5-HT receptors to regulate central nervous system activity, and participates in temperature regulation and spinal reflex regulation as a neuromodulator. Tryptamine can be used to study intestinal motility disorders such as functional constipation, and has shown significant efficacy in multiple sclerosis models .

HY-P1125

4-CMTB Maximum Cited Publications 6 Publications Verification	Free Fatty Acid Receptor	Others
4-CMTB is a selective free fatty acid receptor 2 (FFA2/GPR43) agonist and a positive allosteric modulator (pEC₅₀=6.38) .

HY-N15721

Tryptophan-cholic acid Trp-CA	Orphan GPCR GLP Receptor	Metabolic Disease
Tryptophan-cholic acid (Trp-CA) is a microbial amino acid-conjugated bile acid that acts as an endogenous ligand and agonist (EC₅₀=9.6 μM) for the orphan G protein-coupled receptor (GPCR) MRGPRE (Mas-related G protein-coupled receptor family member E). Tryptophan-cholic acid is orally effective but has poor oral absorption and does not cross the blood-brain barrier. Tryptophan-cholic acid promotes the secretion of glucagon-like peptide GLP-1, thereby improving glucose tolerance in diabetic mice. Tryptophan-cholic acid improves glucose tolerance, promotes insulin secretion, and alleviates high-fat diet-induced hepatic steatosis without causing pruritus side effects. Tryptophan-cholic acid is primarily used in research on type 2 diabetes (T2D) .

HY-P3137

TRV056	Angiotensin Receptor	Cardiovascular Disease
TRV056 is a Gq-biased ligand of the angiotensin II receptor type 1 (AT1R). TRV056 is efficacious in stimulating cellular Gq-mediated signaling. TRV056 can be used to develop the Gq-biased AT1R agonists .

HY-P3136A

TRV055 hydrochloride TRV120055 hydrochloride	Angiotensin Receptor	Cardiovascular Disease
TRV055 (TRV120055) hydrochloride is a G protein-biased agonist of angiotensin II type 1 receptors (AT1Rs). TRV055 hydrochloride induces fibroblast proliferation, overexpression of collagen I and α-SMA, and stress fibre formation in human cardiac fibroblasts. RV055 hydrochloride activates AT1 receptor/Gαq-mediated signaling pathways, upregulates TGF-β1 and p-ERK1/2. RV055 hydrochloride induces collagen secretion in adult rat myofibroblasts at a level comparable to Ang II. RV055 hydrochloride can be used to study the role of G protein-biased signaling of AT1Rs in regulating fibrotic responses ^[1]

HY-113962S

7α,25-Dihydroxycholesterol-d6 7α,25-OHC-d₆	Isotope-Labeled Compounds EBI2/GPR183 Endogenous Metabolite	Inflammation/Immunology
7α,25-Dihydroxycholesterol-d₆ is deuterium labeled 7α,25-Dihydroxycholesterol. 7α, 25-dihydroxycholesterol (7α,25-OHC) is a potent and selective agonist and endogenous ligand of the orphan GPCR receptor EBI2 (GPR183). 7α, 25-dihydroxycholesterol is highly

HY-P10430

Stalk peptide	Transmembrane Glycoprotein	Neurological Disease
Stalk peptide is a GPR110 activator. Stalk peptide is released from GPCR Autoproteolysis INducing domain by autocatalytic process and then Stalk peptide is inserted into the ligand-binding pocket of the receptor to activate the receptor. Stalk peptide can promote nerve growth and synaptic formation. Stalk peptide can be used to study neurodevelopmental and neurodegenerative diseases .

HY-P10289A

Neuropeptide W-30 (rat) acetate NPW30, rat acetate	Neuropeptide B/W Receptor	Neurological Disease
Neuropeptide W-30 (rat) is an important stress mediator in the central nervous system that modulates the hypothalamus-pituitary-adrenal (HPA) axis and sympathetic outflow. Neuropeptide W-30 (rat) is an endogenous ligand for the two structurally related orphan G-protein-coupled receptors (GPCRs) GPR7 and GPR8. NPW-30 activates and binds to both GPR7 and GPR8 at similar effective doses .

HY-P10287

Neuropeptide W-30 (human) NPW30, human	Neuropeptide B/W Receptor	Neurological Disease
Neuropeptide W-30 (human) is an important stress mediator in the central nervous system that modulates the hypothalamus-pituitary-adrenal (HPA) axis and sympathetic outflow. Neuropeptide W-30 (human) is an endogenous ligand for the two structurally related orphan G-protein-coupled receptors (GPCRs) GPR7 and GPR8. Neuropeptide W-30 (human) activates and binds to both GPR7 and GPR8 at similar effective doses .

HY-P991540

AT008	CCR	Cancer
AT008 is an anti-GPCR monoclonal antibody that blocks the binding of chemokine ligands to its cell surface receptor CCR4. AT008 can be studied in research for certain haematological and solid cancers.

HY-P2472

Orphan GPCR SP9155 agonist P550 (mouse, rat) 26RFa (mouse, rat)		Metabolic Disease
Orphan GPCR SP9155 agonist P550 (mouse, rat) (26RFa (mouse, rat)), a member of the RFamide peptide family with orexigenic effect, is the cognate ligand of the mouse orphan receptor GPR103, also designated SP9155 or AQ27 .

HY-P5084

Neuromedin S (human)	Neuromedin U Receptor (NMUR) G protein-coupled Bile Acid Receptor 1	Neurological Disease
Neuromedin S (human) is a neuropeptide that contains 33 amino acids. Neuromedin S (human)has been identified in the brain as an endogenous ligand for the orphan *G-protein coupled receptor (GPCR) FM-4/TGR-1* and acts on the neuromedin U (NMU) receptor 2 (NMUR2) in the regulation of body weight homeostasis .

HY-400897

7α,25-Dihydroxycholesterol intermediate-1	Ligands for Target Protein for PROTAC EBI2/GPR183	Cancer
7α,25-Dihydroxycholesterol intermediate-1 is an intermediate in the synthesis of 7α,25-Dihydroxycholesterol (HY-113962). 7α,25-Dihydroxycholesterol (7α,25-OHC) can be used as a ligand to target the orphan GPCR receptor EBI2 (GPR183). body, used to synthesize the corresponding PROTEACs .

HY-P10289

Neuropeptide W-30 (rat) NPW30, rat	Neuropeptide B/W Receptor	Neurological Disease
Neuropeptide W-30 (rat) is an important stress mediator in the central nervous system that modulates the hypothalamus-pituitary-adrenal (HPA) axis and sympathetic outflow. Neuropeptide W-30 (rat) is an endogenous ligand for the two structurally related orphan G-protein-coupled receptors (GPCRs) GPR7 and GPR8. NPW-30 activates and binds to both GPR7 and GPR8 at similar effective doses .

HY-101008

3-MPPI	Adrenergic Receptor G protein-coupled Bile Acid Receptor 1	Cardiovascular Disease
3-MPPI (compound RN5) is a *GPCR* ligand with high selectivity for α₁-adrenergic receptor, with a K_i value of 0.21 nM for α₁-adrenergic receptor and 50 nM for 5-HT₁A receptor. 3-MPPI modulates the α₁-adrenergic receptor signaling cascade. 3-MPPI is applicable to research related to hypertension, stress-induced anxiety-like behavioral responses, and levodopa-induced dyskinesia .

HY-179606

RWT9996	Transmembrane Glycoprotein Arrestin ERK Epigenetic Reader Domain	Neurological Disease
RWT9996 is a balanced GPR17 antagonist. RWT9996 has an inhibitory effect on G protein activation and β-arrestin-2 recruitment induced by MDL-29951. RWT9996 inhibits the phosphorylation of ERK/CREB and the accumulation of inositol phosphate (b IP1) induced by MDL-29951. RWT9996 can be used for the study of neurological diseases .

Cat. No.	Product Name

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.

HY-L150

Membrane Receptor-targeted Compound Library	6,857 compounds
Membrane receptors, also known cell surface receptors or transmembrane receptors, are transmembrane proteins embedded into the plasma membrane which play an essential role in maintaining communication between the internal processes within the cell and various types of extracellular signals. They act in cell signaling by receiving (binding to) extracellular molecules, which are also called ligands. These extracellular molecules include hormones, cytokines, growth factors, neurotransmitters, lipophilic signaling molecules such as prostaglandins, and cell recognition molecules. There are three kinds of membrane receptors: ion channel-linked receptors, enzyme-linked receptors and G-protein-linked receptors. They play important roles in keeping human normal physiologic processes. GPCRs and ion channels are important drug targets in drug discovery. MCE provides a unique collection of 6,857 compounds targeting a variety of membrane receptors. MCE Membrane reeptor-targeted Compound Library can be used for membrane receptor-focused screening and drug discovery.

Membrane Receptor-targeted Compound Library

6,857 compounds

Membrane receptors, also known cell surface receptors or transmembrane receptors, are transmembrane proteins embedded into the plasma membrane which play an essential role in maintaining communication between the internal processes within the cell and various types of extracellular signals. They act in cell signaling by receiving (binding to) extracellular molecules, which are also called ligands. These extracellular molecules include hormones, cytokines, growth factors, neurotransmitters, lipophilic signaling molecules such as prostaglandins, and cell recognition molecules.

There are three kinds of membrane receptors: ion channel-linked receptors, enzyme-linked receptors and G-protein-linked receptors. They play important roles in keeping human normal physiologic processes. GPCRs and ion channels are important drug targets in drug discovery.

MCE provides a unique collection of 6,857 compounds targeting a variety of membrane receptors. MCE Membrane reeptor-targeted Compound Library can be used for membrane receptor-focused screening and drug discovery.

HY-L121

5-HT Receptor Compound Library	405 compounds
5-HT receptors, also called Serotonin receptors, are a group of G protein-coupled receptors (GPCRs) and ligand-gated ion channels (LGICs) found in the central and peripheral nervous systems. These receptors are now classified into seven families, 5-HT1–7, comprising a total of 14 structurally and pharmacologically distinct mammalian 5-HT receptor subtypes. The 5-HT receptors influence various biological and neurological processes such as aggression, anxiety, appetite, cognition, learning, memory, mood, nausea, sleep, andthermoregulation. The serotonin receptors are the target of a variety of pharmaceutical drugs, including many antidepressants, antipsychotics, anorectics, antiemetics, gastroprokinetic agents, antimigraine agents, hallucinogens, and entactogens. MCE 5-HT Receptor Compound Library consists of 405 5-HT receptor inhibitors and activators, which can be used for neuropsychiatric disorders drugs discovery.

5-HT Receptor Compound Library

405 compounds

5-HT receptors, also called Serotonin receptors, are a group of G protein-coupled receptors (GPCRs) and ligand-gated ion channels (LGICs) found in the central and peripheral nervous systems. These receptors are now classified into seven families, 5-HT1–7, comprising a total of 14 structurally and pharmacologically distinct mammalian 5-HT receptor subtypes. The 5-HT receptors influence various biological and neurological processes such as aggression, anxiety, appetite, cognition, learning, memory, mood, nausea, sleep, andthermoregulation. The serotonin receptors are the target of a variety of pharmaceutical drugs, including many antidepressants, antipsychotics, anorectics, antiemetics, gastroprokinetic agents, antimigraine agents, hallucinogens, and entactogens.

MCE 5-HT Receptor Compound Library consists of 405 5-HT receptor inhibitors and activators, which can be used for neuropsychiatric disorders drugs discovery.

HY-L941

Allosteric Modulator Lead‑like Compound Library	4315 compounds
Owing to the high conservation of orthosteric sites, conventional orthosteric drugs frequently suffer from poor subtype selectivity, off-target toxicity, and drug resistance, severely restricting their clinical application. In contrast, allosteric sites feature low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. These characteristics endow allosteric modulators with distinct advantages including high selectivity, functional tunability, and improved safety, making allosteric therapy a key direction in modern drug discovery. MCE has curated nearly 1,000 structurally disclosed clinical-stage allosteric modulators. By analyzing allosteric protein–ligand complex structures from the PDB database, we extracted core pharmacophores and privileged scaffolds. Adopting a rational design strategy of “scaffold derivation + allosteric physicochemical filtering”, we performed secondary screening on the derived compounds strictly following the optimal physicochemical principles for allosteric binding based on universal allosteric pocket properties: molecular weight 300–500 Da, HBD ≤ 3, HBA = 3–8, PSA = 70–120 Å², rotatable bonds ≤ 6, highly rigid scaffolds, cLogP = 1.0–3.8, and no strongly ionizable groups. The selected compounds exhibit high rigidity and shape complementarity, making them well-suited for targeting shallow, dynamic, and hydrophobic-dominated allosteric pockets. This allosteric modulator library contains 4,315 structurally diverse, lead-like compounds dedicated to allosteric drug development, allosteric site targeting, and allosteric modulator screening. It is suitable for kinases, GPCRs, and other important drug targets. All compounds are analogs of clinical-stage allosteric modulators with a similarity score > 0.6, combining excellent druggability and allosteric binding potential. It provides a highly efficient tool for early-stage allosteric drug discovery.

Allosteric Modulator Lead‑like Compound Library

4315 compounds

Owing to the high conservation of orthosteric sites, conventional orthosteric drugs frequently suffer from poor subtype selectivity, off-target toxicity, and drug resistance, severely restricting their clinical application. In contrast, allosteric sites feature low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. These characteristics endow allosteric modulators with distinct advantages including high selectivity, functional tunability, and improved safety, making allosteric therapy a key direction in modern drug discovery.

MCE has curated nearly 1,000 structurally disclosed clinical-stage allosteric modulators. By analyzing allosteric protein–ligand complex structures from the PDB database, we extracted core pharmacophores and privileged scaffolds. Adopting a rational design strategy of “scaffold derivation + allosteric physicochemical filtering”, we performed secondary screening on the derived compounds strictly following the optimal physicochemical principles for allosteric binding based on universal allosteric pocket properties: molecular weight 300–500 Da, HBD ≤ 3, HBA = 3–8, PSA = 70–120 Å², rotatable bonds ≤ 6, highly rigid scaffolds, cLogP = 1.0–3.8, and no strongly ionizable groups. The selected compounds exhibit high rigidity and shape complementarity, making them well-suited for targeting shallow, dynamic, and hydrophobic-dominated allosteric pockets.

This allosteric modulator library contains 4,315 structurally diverse, lead-like compounds dedicated to allosteric drug development, allosteric site targeting, and allosteric modulator screening. It is suitable for kinases, GPCRs, and other important drug targets. All compounds are analogs of clinical-stage allosteric modulators with a similarity score > 0.6, combining excellent druggability and allosteric binding potential. It provides a highly efficient tool for early-stage allosteric drug discovery.

Cat. No.	Product Name	Target	Research Area