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Results for "

active site residue interactions

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Acyltransferase (1) Adenosine Kinase (1) Aldehyde Dehydrogenase (ALDH) (1) Apoptosis (1) Bacterial (3) CDK (1) Cholinesterase (ChE) (3) COX (1) Deubiquitinase (1) DNA/RNA Synthesis (1) Endogenous Metabolite (1) Fungal (2) HCV (1) HCV Protease (1) Herbicide (1) HIV (1) HIV Protease (1) Mitochondrial Metabolism (1) MMP (1) Monoamine Oxidase (1) p38 MAPK (1) Parasite (2) Succinate Dehydrogenase (1) Topoisomerase (1)
By Research Areas:	Cancer (4) Infection (8) Inflammation/Immunology (6) Metabolic Disease (3) Neurological Disease (4)

By Targets:

Acyltransferase (1)

Adenosine Kinase (1)

Aldehyde Dehydrogenase (ALDH) (1)

Apoptosis (1)

Bacterial (3)

CDK (1)

Cholinesterase (ChE) (3)

COX (1)

Deubiquitinase (1)

DNA/RNA Synthesis (1)

Endogenous Metabolite (1)

Fungal (2)

HCV (1)

HCV Protease (1)

Herbicide (1)

HIV (1)

HIV Protease (1)

Mitochondrial Metabolism (1)

MMP (1)

Monoamine Oxidase (1)

p38 MAPK (1)

Parasite (2)

Succinate Dehydrogenase (1)

Topoisomerase (1)

By Research Areas:

Cancer (4)

Infection (8)

Inflammation/Immunology (6)

Metabolic Disease (3)

Neurological Disease (4)

Inhibitors & Agonists

Screening Libraries

Natural
Products

Targets Recommended: BMI1

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-157521

AANAT-IN-1	Acyltransferase	Neurological Disease Metabolic Disease
AANAT-IN-1 is an arylalkylamine N-acetyltransferase (AANAT) inhibitor with a sheep AANAT IC₅₀ of 9.9 μM. AANAT-IN-1 binds to the active site of sheep AANAT, interacting with amino acid residues via hydrogen bonds, hydrophobic interactions, ionic interactions, and water bridges, inhibiting the enzyme's catalytic activity. AANAT-IN-1 can be used for the researches of circadian rhythm-associated neuropsychiatric conditions, seasonal affective disorder, and other diseases associated with abnormally elevated melatonin levels .

HY-N1341

Roseoside	HCV HCV Protease DNA/RNA Synthesis Bacterial	Infection
Roseoside is an inhibitor of DNA gyrase and HAV 3C protease, and also inhibits HCV NS5A/B replicase in human systems with an IC₅₀ of 20 μM. Roseoside binds to the active site of enzymes and stabilizes the interaction by forming hydrogen bonds with key amino acid residues. Roseoside inhibits the growth of Gram-positive bacteria, Gram-negative bacteria, and Candida albicans, and interferes with HCV RNA replication in vitro by inhibiting HCV NS5A/B replicase (IC₅₀=20 μM). Roseoside shows no cytotoxicity and serves as a research tool for studies related to bacterial infections, candidiasis, HAV and HCV .

HY-N10423

Cubebin (-)-Cubebin	Cholinesterase (ChE) Bacterial Fungal Parasite p38 MAPK	Infection Neurological Disease Metabolic Disease Inflammation/Immunology Cancer
Cubebin ((-)-Cubebin), a dibenzyl butyrolactone lignan, is an orally active AChE inhibitor. Cubebin binds to active sites of NF-κB, TNF-α, and TGF-β1 via hydrogen and hydrophobic interactions, obstructing critical residues to inhibit pro-inflammatory or renal fibrosis-related activity. Cubebin enhances p38 MAPK phosphorylation to increase tyrosinase gene expression, stimulating melanogenesis via elevated tyrosinase activity, expression, and mRNA levels. Cubebin reduces oxidative stress via enhanced endogenous antioxidant enzyme activity and inhibited lipid peroxidation, regulates lipid metabolism, improves glycemic control, and exerts renoprotective effects via reduced renal dysfunction markers and improved renal architecture. Cubebin shows antimicrobial activity. Cubebin exerts larvicidal activity against Angiostrongylus cantonensis larvae, with no cytotoxicity toward monkey or human cell lines or Caenorhabditis elegans. Cubebin can be used for the research of diabetic nephropathy, melanoma, colon adenocarcinoma, neuroangiostrongyliasis, Alzheimer’s disease (AD) and depression .

HY-149350

HIV-1 inhibitor-57	HIV	Infection
HIV-1 inhibitor-57 (Compound 12g) is a HIV inhibitor. HIV-1 inhibitor-57 is active against wild-type and five prevalent NNRTI-resistant HIV-1 strains with EC₅₀ values ranging from 0.024 to 0.0010 μM. HIV-1 inhibitor-57 forms additional interactions with residues around the binding site in HIV-1 RT .

HY-159481

SDH-IN-17	Succinate Dehydrogenase Fungal	Infection Inflammation/Immunology
SDH-IN-17 (compound C32), a hydrazide-containing flavonol derivative, is a potent succinate dehydrogenase (SDH) inhibitor with an IC₅₀ of 8.42 μM. SDH-IN-17 can occupy the active site and form strong interactions with the key residues of SDH. SDH-IN-17 exhibits antifungal activity against Rhizoctonia solani (EC₅₀=0.170 μg/mL). SDH-IN-17 disrupts the normal growth of hyphae by affecting the structural integrity of the cell membrane and cellular respiration. SDH-IN-17 has the potential for plant disease control research .

HY-170557

Topoisomerase IIα-IN-10	Topoisomerase Apoptosis Mitochondrial Metabolism	Cancer
Topoisomerase IIα-IN-10 (Compound 13r) is an inhibitor of Topoisomerase IIα. It binds to the active site of DNA when complexed with Topoisomerase IIα, and this binding is stabilized through interactions with DNA base pairs and amino acid residues. Topoisomerase IIα-IN-10 can induce Apoptosis by intercalating DNA and inhibiting Topoisomerase IIα, thereby disrupting the mitochondrial membrane potential and inhibiting the growth of HCT116 cell lines, with an IC₅₀ of 4.37 μM against HCT116 cells. Topoisomerase IIα-IN-10 can be used for research in the field of cancer treatment .

HY-180522

4F-PMPH	COX	Inflammation/Immunology
4F-PMPH is a COX-II inhibitor with anti-inflammatory activity. 4F-PMPH binds to the active site of COX-II by forming key interactions with residues such as Val102, Tyr341, and Leu338 .

HY-180567

PAC-Phe-Val	HIV Protease	Infection Inflammation/Immunology
PAC-Phe-Val is a potent HIV-1 protease inhibitor with an IC₅₀ value of 33.10 nM. PAC-Phe-Val forms stable and strong interactions with critical active site residues, contributing to its high inhibitory potency. PAC-Phe-Val can be used for HIV/AIDS research .

HY-183362

Antileishmanial agent-42	Parasite Adenosine Kinase	Infection
Antileishmanial agent-42 is an antileishmanial agent. Antileishmanial agent-42 has favorable interactions with key active site residues (e.g., Ser63, Asn66/295/299) of adenosine kinase. Antileishmanial agent-42 exerts activity against promastigote and amastigote forms of L. amazonensis, L. braziliensis, L. infantum, and L. donovani .

HY-181141

AChE/MAO-B-IN-8	Cholinesterase (ChE) Monoamine Oxidase	Neurological Disease
AChE/MAO-B-IN-8 is an acetylcholinesterase (AChE) and monoamine oxidase B (MAO-B) inhibitor with IC₅₀ values of 0.72 and 0.19 μM. AChE/MAO-B-IN-8 interactions with AChE and MAO-B active-site amino acid residues. AChE/MAO-B-IN-8 can be used for the research of Alzheimer’s disease .

HY-183076

AW00718	Bacterial	Infection
AW00718 is a Brachyspira pilosicoli glutamate racemase (Bp-MurI) inhibitor. AW00718 binds to Bp-MurI active site residues, forming stable hydrogen bonds and interactions with conserved amino acids in the enzyme’s binding cavity. AW00718 exerts antibacterial and bactericidal activity against Brachyspira pilosicoli in vitro. AW00718 can be used for the research of intestinal spirochaetosis .

HY-115373

RO314724	MMP	Inflammation/Immunology
RO314724 is a selective MMP-1 inhibitor. RO314724 chelates to the catalytic zinc ion within the active site of MMP-1 and forms a stable complex with MMP-1. RO314724 can be used for the research of osteoarthritis .

HY-183698

CDK9-IN-51	CDK	Cancer
CDK9-IN-51 is a CDK9 inhibitor. CDK9-IN-51 binds stably to purified CDK9 protein via interactions with key active-site residues Cys106, Asp109, and Phe103. CDK9-IN-51 exhibits antiproliferative activity against multiple cancer cells. CDK9-IN-51 can be used for the research of cancer, such as lung carcinoma, cervical carcinoma and breast carcinoma .

HY-N17394

Melineurine	Cholinesterase (ChE)	Neurological Disease
Melineurine is a reversible mixed-type acetylcholinesterase inhibitor, with an IC₅₀ of 95.3 μM against AChE and an IC₅₀ of 28.0 μM against BChE. Melineurine is applicable to the research of Alzheimer's disease .

HY-113658

ts-SA	Endogenous Metabolite	Others
ts-SA is a carbonic anhydrase (CA) inhibitor with activity against seven human CA homologues. ts-SA can bind to the Zn(II) ion in the enzyme active site in a deprotonated form. The organic skeleton of ts-SA extends in the enzyme cavity and participates in multiple interactions with amino acid residues and water molecules. Due to its structural differences, the inhibitory performance of ts-SA is significantly better than that of another pyridine derivative. ts-SA exhibits low nanomolar inhibitory activity and is a multi-target CA inhibitor .

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-182636

MT16-001	Deubiquitinase Aldehyde Dehydrogenase (ALDH)	Metabolic Disease Inflammation/Immunology Cancer
MT16-001 is a cell-permeable UCHL1 inhibitor with an IC₅₀ value of 580 nM. MT16-001 also exhibits considerable inhibitory activity against USP30, and shows selectivity for other UCH family deubiquitinases (DUBs) as well as the broader proteome. MT16-001 binds covalently to the cysteine residue at the active site of UCHL1, and forms covalent interactions with ALDH2, ALDH9A1 and GATD3A in intact cells. Meanwhile, as a cytotoxic agent, it displays a steep dose-response curve in human embryonic kidney cells. MT16-001 can be used for research on various cancers, liver fibrosis and pulmonary fibrosis .

Cat. No.	Product Name

HY-L925

Cysteine Protease Focused Library	9,188 compounds
Cysteine proteases (CPs), a key enzyme family regulating physiological metabolism and mediating pathological processes (such as abnormal bone resorption, tumour invasion, and pathogen infection), represent a core therapeutic target for developing specific inhibitors in disease intervention. Currently reported CP inhibitors primarily achieve their inhibitory function by precisely binding to CP active pockets (e.g., S1-S4 non-primed regions or S1'-S2' primed regions) and forming covalent/non-covalent interactions with the active site cysteine residues, providing clear structural references for the development of novel inhibitors. This compound library, designed based on the core strategy of "similarity-based known active structures", contains over 200 cysteine protease inhibitors. Leveraging AI-driven molecular screening technology, it retains the critical pharmacological and shape features of reported CP inhibitors, serving as a specialized tool for efficiently discovering novel cysteine protease inhibitors.

Cysteine Protease Focused Library

9,188 compounds

Cysteine proteases (CPs), a key enzyme family regulating physiological metabolism and mediating pathological processes (such as abnormal bone resorption, tumour invasion, and pathogen infection), represent a core therapeutic target for developing specific inhibitors in disease intervention. Currently reported CP inhibitors primarily achieve their inhibitory function by precisely binding to CP active pockets (e.g., S1-S4 non-primed regions or S1'-S2' primed regions) and forming covalent/non-covalent interactions with the active site cysteine residues, providing clear structural references for the development of novel inhibitors.

This compound library, designed based on the core strategy of "similarity-based known active structures", contains over 200 cysteine protease inhibitors. Leveraging AI-driven molecular screening technology, it retains the critical pharmacological and shape features of reported CP inhibitors, serving as a specialized tool for efficiently discovering novel cysteine protease inhibitors.

HY-LD004

DEL Covalent Library	14 million compounds
DEL technology enables the simultaneous screening of millions or billions of compounds in a single tube by covalently linking each small molecule with a unique DNA sequence. Traditional DEL screening primarily focuses on identifying non-covalent binding molecules, where interactions with the target are reversible. In contrast, DNA‑encoded covalent library is an ultra‑high‑throughput screening library developed on the basis of conventional DNA‑encoded library technology. It incorporates controllable electrophilic covalent warheads capable of forming irreversible covalent bonds with amino acid residues at the active sites of target proteins, including Cys, Lys, Ser, Tyr, and others. This covalent binding enhances binding affinity, prolongs residence time at the target site, and has the potential to overcome challenges associated with traditional non-covalent inhibitors, such as drug resistance or off-target effects. Each compound in the library contains both a binding domain and an electrophilic warhead. It first recognizes and binds to the target through non covalent interactions, and then forms a stable covalent bond with key amino acid residues to achieve irreversible inhibition. This library is specifically designed for the discovery of potent, long lasting, and highly selective covalent inhibitors, particularly for undruggable targets such as kinases, GPCRs, proteases, and mutant oncoproteins. Each molecule is uniquely labeled with a DNA barcode for molecular identification and sequencing decoding. This library is an advanced and highly diverse collection, consists of 35 independent sub-libraries with a total scaleof 14 million compounds, It incorporates over 14 experimentally validated covalent warheads capable of targeting cysteine, lysine, arginine, aspartic acid and glutamic acid. This library is constructed with diverse drug like core scaffolds and integrated controllable covalent warheads, it features structural diversity, reaction spec

DEL Covalent Library

14 million compounds

DEL technology enables the simultaneous screening of millions or billions of compounds in a single tube by covalently linking each small molecule with a unique DNA sequence. Traditional DEL screening primarily focuses on identifying non-covalent binding molecules, where interactions with the target are reversible. In contrast, DNA‑encoded covalent library is an ultra‑high‑throughput screening library developed on the basis of conventional DNA‑encoded library technology. It incorporates controllable electrophilic covalent warheads capable of forming irreversible covalent bonds with amino acid residues at the active sites of target proteins, including Cys, Lys, Ser, Tyr, and others. This covalent binding enhances binding affinity, prolongs residence time at the target site, and has the potential to overcome challenges associated with traditional non-covalent inhibitors, such as drug resistance or off-target effects.

Each compound in the library contains both a binding domain and an electrophilic warhead. It first recognizes and binds to the target through non covalent interactions, and then forms a stable covalent bond with key amino acid residues to achieve irreversible inhibition. This library is specifically designed for the discovery of potent, long lasting, and highly selective covalent inhibitors, particularly for undruggable targets such as kinases, GPCRs, proteases, and mutant oncoproteins. Each molecule is uniquely labeled with a DNA barcode for molecular identification and sequencing decoding.

This library is an advanced and highly diverse collection, consists of 35 independent sub-libraries with a total scaleof 14 million compounds, It incorporates over 14 experimentally validated covalent warheads capable of targeting cysteine, lysine, arginine, aspartic acid and glutamic acid. This library is constructed with diverse drug like core scaffolds and integrated controllable covalent warheads, it features structural diversity, reaction spec

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-N10423

Cubebin (-)-Cubebin	Structural Classification Classification of Application Fields Lignans Piperaceae Piper cubeba L.f. Phenylpropanoids Plants Inflammation/Immunology Disease Research Fields Source Classification	Cholinesterase (ChE) Bacterial Fungal Parasite p38 MAPK
Cubebin ((-)-Cubebin), a dibenzyl butyrolactone lignan, is an orally active AChE inhibitor. Cubebin binds to active sites of NF-κB, TNF-α, and TGF-β1 via hydrogen and hydrophobic interactions, obstructing critical residues to inhibit pro-inflammatory or renal fibrosis-related activity. Cubebin enhances p38 MAPK phosphorylation to increase tyrosinase gene expression, stimulating melanogenesis via elevated tyrosinase activity, expression, and mRNA levels. Cubebin reduces oxidative stress via enhanced endogenous antioxidant enzyme activity and inhibited lipid peroxidation, regulates lipid metabolism, improves glycemic control, and exerts renoprotective effects via reduced renal dysfunction markers and improved renal architecture. Cubebin shows antimicrobial activity. Cubebin exerts larvicidal activity against Angiostrongylus cantonensis larvae, with no cytotoxicity toward monkey or human cell lines or Caenorhabditis elegans. Cubebin can be used for the research of diabetic nephropathy, melanoma, colon adenocarcinoma, neuroangiostrongyliasis, Alzheimer’s disease (AD) and depression .

HY-N17394

Melineurine	Structural Classification Alkaloids Rutaceae Quinoline Alkaloids Melicope pteleifolia (Champ. ex Benth.) Hartley Plants Source Classification	Cholinesterase (ChE)
Melineurine is a reversible mixed-type acetylcholinesterase inhibitor, with an IC₅₀ of 95.3 μM against AChE and an IC₅₀ of 28.0 μM against BChE. Melineurine is applicable to the research of Alzheimer's disease .

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