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Results for "

binding modes

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Apoptosis (1) Aurora Kinase (1) Bacterial (1) CXCR (1) DNA Stain (1) Endogenous Metabolite (2) Epigenetic Reader Domain (1) Fungal (1) GABA Receptor (4) Herbicide (1) Histone Methyltransferase (1) HIV (1) HIV Protease (1) Lipoxygenase (1) LPL Receptor (1) Phosphodiesterase (PDE) (2) PI3K (1)
By Research Areas:	Cancer (5) Cardiovascular Disease (1) Infection (3) Inflammation/Immunology (3) Metabolic Disease (3) Neurological Disease (1)

Inhibitors & Agonists

Screening Libraries

Peptides

Natural
Products

Targets Recommended: Emopamil Binding Protein Penicillin-binding protein (PBP) Cdc42-binding kinase ATP-binding cassette (ABC) transporters Oxysterol-binding Protein-related Protein (ORP) FKBP FABP Transthyretin (TTR) Ligands for Target Protein for PROTAC YB-1 SDCBP GHR P-glycoprotein

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-132880

GSK251	PI3K	Cancer
GSK251 is a highly potent, highly selective, orally bioavailable inhibitor of PI3Kδ with a novel binding mode.

HY-112373

Aurora kinase inhibitor-3	Aurora Kinase	Others
Aurora kinase inhibitor-3 is a strong and selective Aurora A kinase inhibitor with an IC₅₀ of 42 nM, and weakly inhibits EGFR with an IC₅₀ of >10 μM. Aurora kinase inhibitor-3 has a binding mode with the cyclopropanecarboxylic acid moiety directed towards the solvent exposed region of the ATP-binding pocket .

HY-145561

Cudetaxestat BLD-0409; PAT-409	Phosphodiesterase (PDE) LPL Receptor	Inflammation/Immunology Cancer
Cudetaxestat (BLD-0409; PAT-409) is an orally active and noncompetitive autotaxin (ATX) inhibitor. Cudetaxestat inhibits the activity of ATX, reduces the production of LPA, and thereby blocks the signal transduction of the ATX-LPA axis. Cudetaxestat can still maintain nanomolar-level biochemical efficacy even when the concentration of the LPC substrate increases. Cudetaxestat can be used for the study of various diseases related to LPA including fibrosis, tumor metastasis, inflammation and autoimmune diseases, etc .

HY-123626

BiBET	Epigenetic Reader Domain	Cancer
BiBET is a chemical probe of BET/BRD4 and is able to bind to two bromodomains simultaneously in a bivalent and cis-binding mode .

HY-120465

ZINC36617540	HIV	Infection
ZINC36617540 is a novel Nef protein inhibitor with anti-HIV activity. ZINC36617540 exhibits superior binding affinity by binding to Nef protein. ZINC36617540 shows a similar binding mode to the prototype molecule B9 in molecular docking. The mechanism of action of ZINC36617540 mainly depends on its hydrophobic and electrostatic interactions with Nef protein .

HY-103513

GABAA receptor agent 2	GABA Receptor	Others
GABAA receptor agent 2 (compound 13) is a compound used to study the structure and orthosteric ligand binding of GABA(A) receptors. The relevant model of GABAA receptor agent 2 can be used to understand the details of orthosteric ligand binding, and a detailed binding mode hypothesis was created through structure-activity relationships with two homologous series of orthosteric GABA(A)R antagonists.

HY-116255

MS453	Histone Methyltransferase	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 .

HY-122294

Rociverine	Endogenous Metabolite	Neurological Disease
Rociverine is an anticholinergic compound with smooth muscle relaxant activity. Rociverine showed different binding modes in five cloned muscarinic receptors. The cis stereoisomer of Rociverine showed a higher affinity change compared to the trans stereoisomer. The (1R,2R) configuration of Rociverine showed significantly higher affinity, even up to 240 times. The (1S,2S) configuration of Rociverine is very important for binding selectivity .

HY-P2138

U-85548E	HIV Protease	Others
U-85548E is an HIV protease inhibitor with nanomolar affinity for HIV-1 aspartic protease. By studying its structure-activity relationship, a potent nanomolar inhibitor with inhibitory effects on both HIV-1 and HIV-2 proteases was designed, and its binding mode was studied by X-ray crystallography and molecular modeling.

HY-126230

PAT-494	Endogenous Metabolite	Others
PAT-494 is an ATX inhibitor with significant activity in biochemical and plasma assays. PAT-494 can reduce LPA levels in rat plasma through oral administration. The structure-activity relationship study of PAT-494 shows that its binding mode with ATX is novel and it can effectively occupy the hydrophobic pockets and channels of ATX .

HY-W582504

Chlorotris(triphenylphosphine)copper CuCl(TPP)3	DNA Stain Bacterial Fungal	Infection Cancer
Chlorotris(triphenylphosphine)copper (CuCl(TPP)₃) is a DNA-targeted metal complex. Chlorotris(triphenylphosphine)copper involves non-covalent interactions (such as groove binding mode) through the copper(I) center to affect DNA function, showing inhibitory activity against bacteria, fungi, and tumor cells. Chlorotris(triphenylphosphine)copper is promising for research of antibacterial, antitumor, and antioxidant agents .

HY-10061

Lesogaberan AZD-3355	GABA Receptor	Metabolic Disease
Lesogaberan (AZD-3355) is a potent and selective GABA_B receptor agonist with an EC₅₀ of 8.6 nM for human recombinant GABA_B receptors. The affinity (K_is) of Lesogaberan for rat GABA_B and GABA_A receptors, as measured by displacement of [ ³H]GABA binding in brain membranes: 5.1 nM and 1.4 μM, respectively. Lesogaberan inhibits transient lower esophageal sphincter relaxation through a peripheral mode of action .

HY-10061B

Lesogaberan hydrochloride AZD-3355 hydrochloride	GABA Receptor	Metabolic Disease
Lesogaberan (AZD-3355) hydrochloride is a potent and selective GABA_B receptor agonist with an EC₅₀ of 8.6 nM for human recombinant GABA_B receptor. The affinity (K_is) of Lesogaberan hydrochloride for rat GABA_B and GABA_A receptors, as measured by displacement of [ ³H]GABA binding in brain membranes: 5.1 nM and 1.4 μM, respectively. Lesogaberan hydrochloride inhibits transient lower esophageal sphincter relaxation through a peripheral mode of action .

HY-10061A

Lesogaberan napadisylate AZD-3355 napadisylate	GABA Receptor	Metabolic Disease
Lesogaberan (AZD-3355) napadisylate is a potent and selective GABA_B receptor agonist with an EC₅₀ of 8.6 nM for human recombinant GABA_B receptors. The affinity (K_is) of Lesogaberan napadisylate for rat GABA_B and GABA_A receptors, as measured by displacement of [ ³H]GABA binding in brain membranes: 5.1 nM and 1.4 μM, respectively. Lesogaberan napadisylate inhibits transient lower esophageal sphincter relaxation through a peripheral mode of action .

HY-116919

MLS000536924	Lipoxygenase	Cardiovascular Disease
MLS000536924 is a potent and selective inhibitor of human epithelial 15-lipoxygenase-2 with competitive activity. MLS000536924 exhibits more than 50-fold selectivity in inhibiting h15-LOX-2 and can be effectively applied to study its role in atherosclerosis, cystic fibrosis, and ferroptosis. The binding mode of MLS000536924 shows stronger restriction of protein movement than other inhibitors, further verifying its higher biological activity .

HY-124388

PDE4-IN-20	Phosphodiesterase (PDE)	Inflammation/Immunology
PDE4-IN-20 is a selective submicromolar phosphodiesterase-4 (PDE4) inhibitor with anti-TNF-α properties. PDE4-IN-20 exhibits significant biological activity in vitro and in vivo. The mechanism of action of PDE4-IN-20 is supported by molecular modeling studies, which reveal its binding mode with PDE4. PDE4-IN-20 was optimized in further conformational analysis and showed pharmacological characteristics similar to those of known PDE4 inhibitors .

HY-122815

Fusicoccin Fusicoccin A	Apoptosis	Cancer
Fusicoccin (Fusicoccin A), a fungal pytotoxin, is a stabilizer of specific 14-3-3 protein-protein interactions. Fusicoccin sabilizes H ⁺-ATPase/14-3-3 cmplex in pants, maintaining the enzyme in activated state. Fusicoccin also stabilizes 14-3-3 protein interactions with binding partners containing a C-terminal 14-3-3 recognition motif (a mode 3 motif), such as ERα, GPIbα, TASK3, CTFR, and p53. Fusicoccin induces apoptosis in cancer cells and has anticancer activity .

HY-115894

DapL-IN-1	Herbicide	Infection
DapL-IN-1 is an inhibitor of L,L-diaminoheptanoic acid aminotransferase (DapL) with the characteristics of inhibiting DapL activity in bacteria and plants. DapL-IN-1 can be used to design and discover new biocides such as antibiotics, herbicides or algaecides with the potential to be non-toxic to animals. DapL-IN-1 shows differential sensitivity in inhibiting different DapL homologues, which can provide important information for further drug development. DapL-IN-1 may affect its biological activity by affecting the interaction with residues adjacent to the active site, which may lead to different binding modes .

HY-151096

ACT-660602	CXCR	Inflammation/Immunology
ACT-660602 is an orally active antagonist of chemokine receptor (CXCR3) with an IC₅₀ value of 204 nM. ACT-660602 inhibits T-cell migration and shows efficacy in acute lung ingury model. ACT-660602 can be used for autoimmune diseases research .

Cat. No.	Product Name

HY-L152

F-Fragments Library	5,108 compounds
19F-NMR has proved to be a detection mode in fragment-based drug discovery (FBDD) for studies of protein structure and interactions. 19F shows high sensitivity for NMR detection, and the exquisite sensitivity of 19F chemical shifts and linewidths to ligand binding all make it a valuable approach in FBDD.F (Fluorine) -Fragments can be used for 19F-NMR detection after binding to target proteins, and can be used as an effective 19F-NMR tool for FBDD. MCE designs a unique collection of 5,108 F-fragments, all of which obey a heuristic rule called the “Rule of Three (RO3)”, in which molecular weight ≤300 Da, the number of hydrogen bond donors (H-donors) ≤3, the number of hydrogen bond acceptors (H-acceptors) is ≤3 and cLogP is ≤3. This F-fragments library is an important source of lead-like drugs.

F-Fragments Library

5,108 compounds

19F-NMR has proved to be a detection mode in fragment-based drug discovery (FBDD) for studies of protein structure and interactions. 19F shows high sensitivity for NMR detection, and the exquisite sensitivity of 19F chemical shifts and linewidths to ligand binding all make it a valuable approach in FBDD.F (Fluorine) -Fragments can be used for 19F-NMR detection after binding to target proteins, and can be used as an effective 19F-NMR tool for FBDD.

MCE designs a unique collection of 5,108 F-fragments, all of which obey a heuristic rule called the “Rule of Three (RO3)”, in which molecular weight ≤300 Da, the number of hydrogen bond donors (H-donors) ≤3, the number of hydrogen bond acceptors (H-acceptors) is ≤3 and cLogP is ≤3. This F-fragments library is an important source of lead-like drugs.

HY-L906

Norepinephrine Transporter (NET) Compound Library	648 compounds
On May 15, 2024, "Dimerization and antidepressant recognition at noradrenaline transporter" was published online by Nature. The research findings were an effort from Shanghai Institute of Materia Medica, Chinese Academy of Sciences. This study unraveled the important neural system target - the noradrenaline transporter (NET), obtaining the binding modes of human NET homodimers with the natural substrate norepinephrine (NE) and six selective antidepressants. It laid an important theoretical foundation for understanding the physiological regulation mechanisms of NET and other monoamine transporters. The Norepinephrine Transporter (NET) Compound Library is obtained by computer-aided virtual screening based on the HY-L901 compound library . The specific screening process includes molecular docking screening, key pharmacophore screening, and CNS-MPO screening, which can be used for new drug discovery targeting the noradrenaline transporter.

Norepinephrine Transporter (NET) Compound Library

648 compounds

On May 15, 2024, "Dimerization and antidepressant recognition at noradrenaline transporter" was published online by Nature. The research findings were an effort from Shanghai Institute of Materia Medica, Chinese Academy of Sciences. This study unraveled the important neural system target - the noradrenaline transporter (NET), obtaining the binding modes of human NET homodimers with the natural substrate norepinephrine (NE) and six selective antidepressants. It laid an important theoretical foundation for understanding the physiological regulation mechanisms of NET and other monoamine transporters.

The Norepinephrine Transporter (NET) Compound Library is obtained by computer-aided virtual screening based on the HY-L901 compound library . The specific screening process includes molecular docking screening, key pharmacophore screening, and CNS-MPO screening, which can be used for new drug discovery targeting the noradrenaline transporter.

Cat. No.	Product Name	Target	Research Area

HY-P2138

U-85548E	HIV Protease	Others
U-85548E is an HIV protease inhibitor with nanomolar affinity for HIV-1 aspartic protease. By studying its structure-activity relationship, a potent nanomolar inhibitor with inhibitory effects on both HIV-1 and HIV-2 proteases was designed, and its binding mode was studied by X-ray crystallography and molecular modeling.

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-122815

Fusicoccin Fusicoccin A	Microorganisms Classification of Application Fields Terpenoids Source classification Diterpenoids Disease Research Fields Cancer	Apoptosis
Fusicoccin (Fusicoccin A), a fungal pytotoxin, is a stabilizer of specific 14-3-3 protein-protein interactions. Fusicoccin sabilizes H ⁺-ATPase/14-3-3 cmplex in pants, maintaining the enzyme in activated state. Fusicoccin also stabilizes 14-3-3 protein interactions with binding partners containing a C-terminal 14-3-3 recognition motif (a mode 3 motif), such as ERα, GPIbα, TASK3, CTFR, and p53. Fusicoccin induces apoptosis in cancer cells and has anticancer activity .

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