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Results for "

allosteric ligands

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Ligands for Target Protein for PROTAC (2) Adenosine Receptor (1) Apolipoprotein (2) Apoptosis (1) Bcr-Abl (1) Cannabinoid Receptor (4) CCR (2) Cholinesterase (ChE) (4) CXCR (2) Drug Derivative (1) Drug Metabolite (1) Endogenous Metabolite (1) Free Fatty Acid Receptor (2) GABA Receptor (5) Histone Methyltransferase (3) iGluR (3) IRE1 (1) Isotope-Labeled Compounds (1) JAK (1) mAChR (1) mGluR (3) nAChR (4) Neuropeptide Y Receptor (1) Opioid Receptor (1) Reference Standards (2) Sodium Channel (1) Synaptic Vesicle Proteins (1) Wnt (1) β-catenin (1)
By Research Areas:	Cancer (12) Endocrinology (2) Inflammation/Immunology (6) Metabolic Disease (4) Neurological Disease (21)

By Targets:

Ligands for Target Protein for PROTAC (2)

Adenosine Receptor (1)

Apolipoprotein (2)

Apoptosis (1)

Bcr-Abl (1)

Cannabinoid Receptor (4)

CCR (2)

Cholinesterase (ChE) (4)

CXCR (2)

Drug Derivative (1)

Drug Metabolite (1)

Endogenous Metabolite (1)

Free Fatty Acid Receptor (2)

GABA Receptor (5)

Histone Methyltransferase (3)

iGluR (3)

IRE1 (1)

Isotope-Labeled Compounds (1)

JAK (1)

mAChR (1)

mGluR (3)

nAChR (4)

Neuropeptide Y Receptor (1)

Opioid Receptor (1)

Reference Standards (2)

Sodium Channel (1)

Synaptic Vesicle Proteins (1)

Wnt (1)

β-catenin (1)

By Research Areas:

Cancer (12)

Endocrinology (2)

Inflammation/Immunology (6)

Metabolic Disease (4)

Neurological Disease (21)

Inhibitors & Agonists

Screening Libraries

Peptides

Natural
Products

Isotope-Labeled Compounds

Targets Recommended: Ligands for Target Protein for PROTAC Ligands for E3 Ligase

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-P0172

ATI-2341 4 Publications Verification	CXCR	Inflammation/Immunology Endocrinology Cancer
ATI-2341 is a potent and functionally selective allosteric agonist of C-X-C chemokine receptor type 4 (CXCR4), which functions as a biased ligand, favoring Gαi activation over Gα13. ATI-2341 activates the inhibitory heterotrimeric G protein (Gi) to promote inhibition of cAMP production and induce calcium mobilization. ATI-2341 is a potent and efficacious mobilizer of bone marrow polymorphonuclear neutrophils (PMNs) and hematopoietic stem and progenitor cells (HSPCs) .

HY-17537

APY29 10+ Cited Publications	IRE1	Cancer
APY29, an ATP-competitive inhibitor, is an allosteric modulator of IRE1α which inhibits IRE1α autophosphorylation by binding to the ATP-binding pocket with IC₅₀ of 280 nM. APY29 acts as a ligand that allosterically activates IRE1α adjacent RNase domain .

HY-A0009

Galanthamine hydrobromide 10+ Cited Publications Galantamine hydrobromide	Cholinesterase (ChE) nAChR	Neurological Disease
Galanthamine hydrobromide (Galantamine hydrobromide) is a selective, reversible, competitive, alkaloid AChE inhibitor, with an IC₅₀ of 0.35 µM. Galanthamine hydrobromide is a potent allosteric potentiating ligand (APL) of human α₃β₄, α₄β₂, α₆β₄ nicotinic receptors ( nAChRs). Galanthamine hydrobromide is developed for the research of Alzheimer's disease (AD) .

HY-133073

CCR7 Ligand 1 3 Publications Verification CCR7-Cmp2105	CCR Ligands for Target Protein for PROTAC	Cancer
CCR7 Ligand 1 (CCR7-Cmp2105) is an allosteric Ligand and antagonist for human CC chemokine receptor 7 (CCR7) with a K_d of 3 nM. CCR7 Ligand 1, thiadiazole-dioxide ligan, suppresses arrestin binding in response to activation by CCL19 with an IC₅₀ of 7.3 μM .

HY-103076

EZ-482 1 Publications Verification	Apolipoprotein	Neurological Disease
EZ-482, a novel ligand of apolipoprotein (apoE), binds to sites on apoE in the C-terminal domain with K_ds of 5-10 μM for apoE3 and apoE4. EZ-482 binds to apoE4 by a unique N-terminal allosteric effect. EZ482 has the potential for Alzheimer’s diseas .

HY-105042

Selank Selanc; TP-7	GABA Receptor	Neurological Disease
Selank (Selanc; TP-7) is a GABAA receptor modulator with anxiolytic activity. Selank allosterically modulates the specific binding of GABA to GABAA receptors and alters the affinity of endogenous ligands for these receptors. Selank reduces elevated anxiety levels, attenuates stress-induced exacerbation of anxiety, and produces a synergistic anxiolytic effect with diazepam. Selank can be used in the research of anxiety disorders .

HY-124467

Difludiazepam Ro 07-4065	GABA Receptor	Neurological Disease
Difludiazepam (Ro 07-4065), a benzodiazepine derivative, is a GABAA receptor ligand with an IC₅₀ of 4.1 nM. Difludiazepam binds to an allosteric site on the GABAA receptor to potentiate the receptor's response to GABA, reducing neuron excitability. Difludiazepam contains halogenated groups at the ortho position of its phenyl ring .

HY-P0172A

ATI-2341 TFA 4 Publications Verification	CXCR	Inflammation/Immunology Endocrinology Cancer
ATI-2341 is a potent and functionally selective allosteric agonist of C-X-C chemokine receptor type 4 (CXCR4), which functions as a biased ligand, favoring Gαi activation over Gα13. ATI-2341 activates the inhibitory heterotrimeric G protein (Gi) to promote inhibition of cAMP production and induce calcium mobilization. ATI-2341 is a potent and efficacious mobilizer of bone marrow polymorphonuclear neutrophils (PMNs) and hematopoietic stem and progenitor cells (HSPCs) .

HY-120874

Darigabat PF-06372865; CVL-865	GABA Receptor	Neurological Disease
Darigabat (PF-06372865) is an orally active, α2/α3/α5 subtype-selective GABA_A positive allosteric modulator (PAM). Darigabat is a high affinity ligand at GABA_A receptors containing α1/α2/α3/α5 subunits (K_is of 2.9 nM, 21 nM, 134 nM for α2, α1 PAM, α2 PAM, respectively), with low affinity for α4/α6 subunits. Darigabat can across the blood-brain barrier (BBB). Darigabat has anxiolytic activity and has the potential for epilepsy .

HY-117163

FzM1.8 1 Publications Verification	Wnt β-catenin	Cancer
FzM1.8, derives from FzM1, is an allosteric agonist of FZD4 with pEC₅₀ of 6.4. FzM1.8 binds to FZD4 and activates the WNT/β-catenin pathway, by promoting TCF/LEF transcriptional activity in the absence of any WNT ligand. FzM1.8 stabilizes FZD4 with an increased affinity for heterotrimeric G protein and stimulates the release of the Gβγ subunit that in turn activates PI3K .

HY-168992

UNC6535	Histone Methyltransferase	Neurological Disease Cancer
UNC6535 is a covalent ligand targeting the SETDB1 triple Tudor domain (3TD) with negative allosteric modulator properties, with an IC₅₀ of 3.4 μM and a K_d of 4.2 μM. UNC6535 inhibits the methyltransferase activity of recombinant SETDB1 protein lacking the 3TD domain. UNC6535 reversibly binds to the aromatic cages of both TD2 and TD3 subdomains of SETDB1 3TD simultaneously, displacing the endogenous H3K9Me2K14Ac histone tail ligand. UNC6535 can be used in research on cancer and neurodegenerative diseases .

HY-112603

AP5	Free Fatty Acid Receptor	Metabolic Disease
AP5 is a potent, orlly active, and selective GPR40 receptor agonist with a positive allosteric modulation of endogenous ligand (AgoPAM). AP5 demonstrates rat and human inositol monophosphate (IP1) EC₅₀ values of 0.49 nM and 0.8 nM against the GPR40 receptor, respectively. AP5 has the potential for type II diabetes research .

HY-130297

PROTAC BCR-ABL1 ligand 1	Bcr-Abl Ligands for Target Protein for PROTAC	Cancer
PROTAC BCR-ABL1 ligand 1, compound GMB-475, is the ligand of PROTAC that allosterically targets BCR-ABL1 protein and recruits the E3 ligase Von Hippel-Lindau, resulting in ubiquitination and subsequent degradation of BCR-ABL1 .

HY-112874

BMS-681 BMS-687681	CCR	Neurological Disease Inflammation/Immunology Cancer
BMS-681 is an orthosteric antagonist of CC chemokine receptor 2 (CCR2). BMS-681 restricts the movement of the extracellular end of TM6 by stabilizing TM7. TM7 and TM6 are the main components of the orthosteric binding site. BMS-681 can be used to study inflammatory neurodegenerative diseases and cancer .

HY-100939

4-Chlorophenylguanidine hydrochloride	Sodium Channel	Neurological Disease
4-Chlorophenylguanidine hydrochloride is an urokinase-type plasminogen activator inhibitor. 4-Chlorophenylguanidine hydrochloride is a potent ASIC3 positive allosteric modulator and reverses the effects of ASIC3 desensitization. 4-Chlorophenylguanidine hydrochloride influences ASIC3 activity through directly activating the channel and increasing proton sensitivity. 4-Chlorophenylguanidine hydrochloride offers a chemical backbone for the design of new ASIC3 ligands to study ASIC3 in vivo .

HY-165125

(S)-VU0637120	Neuropeptide Y Receptor	Metabolic Disease
(S)-VU0637120 is a Y4R antagonist that effectively reduces the binding response of its endogenous ligand, pancreatic polypeptide (PP), on Y4R, with an IC₅₀ value of 2.7 μM. (S)-VU0637120 binds to the allosteric site of Y4R, which is located in the core region of the Y4R transmembrane structure, near the binding pocket of pancreatic polypeptide (PP), with a K_B value of 300-400 nM. (S)-VU0637120 holds potential for research in the field of metabolic diseases .

HY-178783

MRS8454	Adenosine Receptor	Metabolic Disease Inflammation/Immunology Cancer
MRS8454 is a positive allosteric modulator (PAM) of the A3 adenosine receptor (A3AR). MRS8454 can significantly enhance the maximum effect of the standard agonist Cl-IB-MECA by approximately 286%-300%, and significantly reduce its EC₅₀ value. MRS8454 effectively enhances the ability of A3AR agonists to inhibit the cAMP accumulation induced by Forskolin (HY-15371). MRS8454 can be used for the development of molecular probes .

HY-W856819

Eseroline	Opioid Receptor Cholinesterase (ChE) Drug Metabolite nAChR	Neurological Disease
Eseroline is a potent μ-opioid receptor agonist, which is the hydrolytic metabolite of Physostigmine (HY-N6608). Eseroline is a selective and competitive acetylcholinesterase (AChE) inhibitor, with its K_i values for AChE and BuChE being 0.1 μM and 200 μM respectively. Eseroline has nicotinic acetylcholine receptor allosteric enhancing ligand (nAChR-APL) activity, meaning it does not activate the receptor but significantly enhances the signal transduction of Ach triggered by the receptor. Eseroline is neurotoxic, causing cell membrane damage (LDH leakage) and energy metabolism collapse (ATP depletion). Eseroline can be used for the study of Alzheimer's disease .

HY-124984

ML353	mGluR	Neurological Disease
ML353 is a selective ligand of mGlu5 silent allosteric modulator (SAM) with an K_i value of 18.2 nM. ML353 improves the affinity of common allosteric sites, 20-fold higher than the previous mGlu5 SAM tool compound 5mpep. ML353 has potential applications in solving the intrinsic activity of SAM in vivo or as a agent blocker . ML353 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

HY-105115

Abecarnil ZK 112119	GABA Receptor	Neurological Disease
Abecarnil (ZK 112119) is a ligand or a partial agonist for benzodiazepine (BZ) receptor. Abecarnil possesses anxiolytic and anticonvulsant properties. Abecarnil can act as a positive allosteric modulator of GABA_A receptor. Abecarnil inhibits the binding of the BZ [3H]lormetazepam to rat cerebral cortex membranes, with an IC₅₀ of 0.82 nM. Abecarnil can be used for epilepsy research .

HY-A0009R

Galanthamine hydrobromide (Standard) Galantamine hydrobromide (Standard)	nAChR Cholinesterase (ChE) Reference Standards	Neurological Disease
Galanthamine (hydrobromide) (Standard) is the analytical standard of Galanthamine (hydrobromide). This product is intended for research and analytical applications. Galanthamine hydrobromide (Galantamine hydrobromide) is a selective, reversible, competitive, alkaloid AChE inhibitor, with an IC₅₀ of 0.35 µM. Galanthamine hydrobromide is a potent allosteric potentiating ligand (APL) of human α₃β₄, α₄β₂, α₆β₄ nicotinic receptors ( nAChRs). Galanthamine hydrobromide is developed for the research of Alzheimer's disease (AD) .

HY-147559

CB1R Allosteric modulator 2	Cannabinoid Receptor	Others
CB1R Allosteric modulator 2 (compound 18) is a potent CB1R allosteric modulator. CB1R Allosteric modulator 2 shows negatively affects the functional activity of orthosteric ligands (NAM) at CB1Rs .

HY-147558

CB1R Allosteric modulator 1	Cannabinoid Receptor	Others
CB1R Allosteric modulator 1 (compound 11) is a potent CB1R allosteric modulator. CB1R Allosteric modulator 1 shows negatively affects the functional activity of orthosteric ligands (NAM) at CB1Rs .

HY-120953

GAT228	Cannabinoid Receptor	Inflammation/Immunology
GAT228, the enantiomer of GAT211, is an allosteric cannabinoid receptor 1 (CB1) ligand .

HY-122491

Dimethyl-W84 dibromide	mAChR	Neurological Disease
Dimethyl-W84 (dibromide) modulates M2 muscarinic acetylcholine receptors. Dimethyl-W84 (dibromide) can be used in nervous system related research .

HY-111332

(E)-PHCCC	mGluR	Others
(E)-PHCCC is a positive allosteric modulator (PAM) for mGluR4, that enhances the activity of the receptor's endogenous ligand (glutamate), and exhibits activity in the calcium mobilization assay in CHO cells with an EC₅₀ of 3.2 μM .

HY-116205

UBP684	iGluR	Others
UBP684 is a novel positive allosteric modulator of NMDA receptors (NMDARs) that enhances receptor function by stabilizing the ligand-binding domains in a closed conformation, resulting in potentiated whole-cell currents and increased mean open time.

HY-112603A

AP5 sodium	Free Fatty Acid Receptor	Metabolic Disease
AP5 sodium is a potent, orall active, and selective GPR40 receptor agonist with a positive allosteric modulation of endogenous ligand (AgoPAM). AP5 sodium demonstrates rat and human inositol monophosphate (IP1) EC₅₀ values of 0.49 nM and 0.8 nM against the GPR40 receptor, respectively. AP5 sodium has the potential for type II diabetes research .

HY-144705

GAT564	Cannabinoid Receptor	Neurological Disease
GAT564 (Compound 15d) is a potent allosteric modulator of cannabinoid 1 receptor (CB1R) with EC₅₀s of 87 and 320 nM respectively for cAMP and β-arrestin2. GAT564 markedly promotes orthosteric ligand binding to hCB1R. GAT564 is efficacious as a topical agent that significantly reduces intraocular pressure (IOP) in the ocular normotensive murine model of glaucoma .

HY-A0009S

Galanthamine-d3 hydrobromide Galantamine-d3 hydrobromide	Isotope-Labeled Compounds Cholinesterase (ChE) nAChR	Neurological Disease
Galanthamine-d₃ (hydrobromide) is deuterium labeled Galanthamine (hydrobromide). Galanthamine hydrobromide (Galantamine hydrobromide) is a selective, reversible, competitive, alkaloid AChE inhibitor, with an IC₅₀ of 0.35 μM. Galanthamine hydrobromide is a potent allosteric potentiating ligand (APL) of human α3β4, α4β2, α6β4 nicotinic receptors ( nAChRs). Galanthamine hydrobromide is developed for the research of Alzheimer's disease (AD) .

HY-117106

PNU-107484A	GABA Receptor	Others
PNU-107484A is a GABA_A receptor ligand that exhibits target activity mechanisms dependent on α isoforms. In the α1β2γ2 subtype, PNU-107484A acts as a positive allosteric modulator, enhancing GABA-induced Cl ^- currents, while it inhibits the currents in the α3β2γ2 and α6β2γ2 subtypes. The half-maximal concentrations for the α1β2γ2, α3β2γ2, and α6β2γ2 subtypes are 3.1, 4.2, and 3.5 μM, respectively. PNU-107484A can be used as a probe to investigate the physiological roles of different α isoform subtypes .

HY-103076R

EZ-482 (Standard)	Apolipoprotein Reference Standards	Neurological Disease
EZ-482 (Standard) is the analytical standard of EZ-482 (HY-103076). This product is intended for research and analytical applications. EZ-482, a novel ligand of apolipoprotein (apoE), binds to sites on apoE in the C-terminal domain with Kds of 5-10 μM for apoE3 and apoE4. EZ-482 binds to apoE4 by a unique N-terminal allosteric effect. EZ482 has the potential for Alzheimer’s diseas .

HY-123661

MIPS1455	Endogenous Metabolite	Neurological Disease
MIPS1455 is a light-activated M1 muscarinic acetylcholine receptor ligand with irreversible binding activity to the allosteric site of the receptor. MIPS1455 is a drug target under investigation for the suppression of cognitive deficits and may become a valuable molecular tool for further investigation of allosteric interactions of the receptor .

HY-167899

PXT-012253	mGluR	Neurological Disease
PXT-012253 is a positron emission tomography (PET) ligand for mGluR4, as it binds to an allosteric site on mGluR4. PXT-012253 can be utilized in researches related to Parkinson's disease and levodopa-induced dyskinesia .

HY-180554

UCB1244283	Synaptic Vesicle Proteins	Neurological Disease
UCB1244283 is a synaptic vesicle glycoprotein 2A (SV2A) allosteric modulator. UCB1244283 binds to a secondary ligand-binding site in SV2A and enhances orthosteric ligand engagement when the orthosteric site is occupied, by stabilizing the occluded state and slowing ligand dissociation. UCB1244283 shows a clear protective effect against both tonic and clonic convulsions in sound-sensitive mice. UCB1244283 can be used for epilepsy research .

HY-179651

NSD2-PWWP1-IN-6	Histone Methyltransferase	Cancer
NSD2-PWWP1-IN-6 (Compound 16) is an effective NSD2-PWWP1 inhibitor with a K_d value of 30 nM. NSD2-PWWP1-IN-6 competitively blocks the recognition of H3K36me2 and DNA by NSD2-PWWP1, thereby weakening its binding ability to nucleosomes. NSD2-PWWP1-IN-6 can be used for cancer research .

HY-181278

Deucravacitinib analog 1	Drug Derivative JAK	Inflammation/Immunology Cancer
Deucravacitinib analog 1 (compound 3), Deucravacitinib (HY-117287) derivative, is a TYK2 allosteric ligand. Deucravacitinib analog 1 binds to the JH2 domain of TYK2. Deucravacitinib analog 1 serves as a starting point for development of TYK2-targeting PROTAC degraders. Deucravacitinib analog 1 can be used for the researches of psoriasis and cancer .

HY-165475

TDPAM02	iGluR	Neurological Disease
TDPAM02 is a positive allosteric modulator of AMPA receptor GluA2. TDPAM02 can specifically bind to the ligand-binding domain (LBD) of GluA2 and shows an IC₅₀ of 1.4 nM for the GluA2 flop subtype. TDPAM02 can stabilize the activated conformation of GluA2 receptors, delay the receptor deactivation or desensitization process, maintaining the rapid excitatory synaptic transmission in the central nervous system .

HY-165474

TDPAM01	iGluR	Neurological Disease
TDPAM01 is a positive allosteric modulator of AMPA receptor GluA2. TDPAM01 can specifically bind to the ligand-binding domain (LBD) of GluA2 and shows an IC₅₀ of 13.4 nM for the GluA2 flop subtype. TDPAM01 can stabilize the activated conformation of GluA2 receptors, delay the receptor deactivation or desensitization process, maintaining the rapid excitatory synaptic transmission in the central nervous system .

HY-179650

NSD2-PWWP1-IN-5	Histone Methyltransferase Apoptosis	Cancer
NSD2-PWWP1-IN-5 (Compound 13) is an effective NSD2-PWWP1 inhibitor with a K_d value of 78 nM. NSD2-PWWP1-IN-5 competitively blocks the recognition of H3K36me2 and DNA by NSD2-PWWP1, thereby weakening its binding ability to nucleosomes. NSD2-PWWP1-IN-5 inhibits the proliferation of U2OS osteosarcoma cells and induces cell cycle arrest and apoptosis. NSD2-PWWP1-IN-5 can be used for the study of osteosarcoma .

Cat. No.	Product Name

HY-L170

Allosteric Modulators (AMs) Compound Library	250 compounds
An emerging drug design method is based on the secondary binding site effect, where small molecule drugs are designed to bind to secondary binding sites on target biomolecules rather than primary orthomorphic sites. Successful potential drugs (known as allosteric modulators) will be able to bind to allosteric sites and remotely alter (or modify) the conformation of the main orthosteric binding sites of biological targets. Allosteric modulators (AMs) are ligands of proteins that act through binding sites different from natural (orthosteric) ligand sites. AMs are relatively small, more lipophilic, and more rigid compounds. The binding efficacy of AMs with their targets is often slightly lower. AMs are divided into positive AMs (PAMs) and negative AMs (NAMs). AMs are ideal drug targets because they can fine-tune receptor activity while preserving the spatial and temporal signal transduction characteristics of endogenous ligands, resulting in fewer targeted side effects, improved subtype selectivity, and better promotion of biased signal transduction than normal ligands. MCE designs a unique collection of 250 small allosteric modulators. It is a good tool to be used for research on metabolize, cancer and other diseases.

Allosteric Modulators (AMs) Compound Library

250 compounds

An emerging drug design method is based on the secondary binding site effect, where small molecule drugs are designed to bind to secondary binding sites on target biomolecules rather than primary orthomorphic sites. Successful potential drugs (known as allosteric modulators) will be able to bind to allosteric sites and remotely alter (or modify) the conformation of the main orthosteric binding sites of biological targets. Allosteric modulators (AMs) are ligands of proteins that act through binding sites different from natural (orthosteric) ligand sites. AMs are relatively small, more lipophilic, and more rigid compounds. The binding efficacy of AMs with their targets is often slightly lower. AMs are divided into positive AMs (PAMs) and negative AMs (NAMs). AMs are ideal drug targets because they can fine-tune receptor activity while preserving the spatial and temporal signal transduction characteristics of endogenous ligands, resulting in fewer targeted side effects, improved subtype selectivity, and better promotion of biased signal transduction than normal ligands.

MCE designs a unique collection of 250 small allosteric modulators. It is a good tool to be used for research on metabolize, cancer and other diseases.

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.

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	Target	Research Area

HY-P0172

ATI-2341 4 Publications Verification	CXCR	Inflammation/Immunology Endocrinology Cancer
ATI-2341 is a potent and functionally selective allosteric agonist of C-X-C chemokine receptor type 4 (CXCR4), which functions as a biased ligand, favoring Gαi activation over Gα13. ATI-2341 activates the inhibitory heterotrimeric G protein (Gi) to promote inhibition of cAMP production and induce calcium mobilization. ATI-2341 is a potent and efficacious mobilizer of bone marrow polymorphonuclear neutrophils (PMNs) and hematopoietic stem and progenitor cells (HSPCs) .

HY-105042

Selank Selanc; TP-7	GABA Receptor	Neurological Disease
Selank (Selanc; TP-7) is a GABAA receptor modulator with anxiolytic activity. Selank allosterically modulates the specific binding of GABA to GABAA receptors and alters the affinity of endogenous ligands for these receptors. Selank reduces elevated anxiety levels, attenuates stress-induced exacerbation of anxiety, and produces a synergistic anxiolytic effect with diazepam. Selank can be used in the research of anxiety disorders .

HY-P0172A

ATI-2341 TFA 4 Publications Verification	CXCR	Inflammation/Immunology Endocrinology Cancer
ATI-2341 is a potent and functionally selective allosteric agonist of C-X-C chemokine receptor type 4 (CXCR4), which functions as a biased ligand, favoring Gαi activation over Gα13. ATI-2341 activates the inhibitory heterotrimeric G protein (Gi) to promote inhibition of cAMP production and induce calcium mobilization. ATI-2341 is a potent and efficacious mobilizer of bone marrow polymorphonuclear neutrophils (PMNs) and hematopoietic stem and progenitor cells (HSPCs) .

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-A0009

Galanthamine hydrobromide 10+ Cited Publications Galantamine hydrobromide	Alkaloids Other Alkaloids Plants Amaryllidaceae	Cholinesterase (ChE) nAChR
Galanthamine hydrobromide (Galantamine hydrobromide) is a selective, reversible, competitive, alkaloid AChE inhibitor, with an IC₅₀ of 0.35 µM. Galanthamine hydrobromide is a potent allosteric potentiating ligand (APL) of human α₃β₄, α₄β₂, α₆β₄ nicotinic receptors ( nAChRs). Galanthamine hydrobromide is developed for the research of Alzheimer's disease (AD) .

HY-A0009R

Galanthamine hydrobromide (Standard) Galantamine hydrobromide (Standard)	Structural Classification Alkaloids Other Alkaloids Plants Amaryllidaceae Source Classification	nAChR Cholinesterase (ChE) Reference Standards
Galanthamine (hydrobromide) (Standard) is the analytical standard of Galanthamine (hydrobromide). This product is intended for research and analytical applications. Galanthamine hydrobromide (Galantamine hydrobromide) is a selective, reversible, competitive, alkaloid AChE inhibitor, with an IC₅₀ of 0.35 µM. Galanthamine hydrobromide is a potent allosteric potentiating ligand (APL) of human α₃β₄, α₄β₂, α₆β₄ nicotinic receptors ( nAChRs). Galanthamine hydrobromide is developed for the research of Alzheimer's disease (AD) .

Cat. No.	Product Name	Chemical Structure

HY-A0009S

Galanthamine-d3 hydrobromide

Galanthamine-d₃ (hydrobromide) is deuterium labeled Galanthamine (hydrobromide). Galanthamine hydrobromide (Galantamine hydrobromide) is a selective, reversible, competitive, alkaloid AChE inhibitor, with an IC₅₀ of 0.35 μM. Galanthamine hydrobromide is a potent allosteric potentiating ligand (APL) of human α3β4, α4β2, α6β4 nicotinic receptors ( nAChRs). Galanthamine hydrobromide is developed for the research of Alzheimer's disease (AD) .

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