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Peptides
- Autophagy
- Cell Cycle/Checkpoint
- Cytoskeletal Signaling
- Chromatin/Epigenetic
- Endocrinology/Hormones
- Hedgehog/Smoothened
- Angiogenesis
- DNA Damage/DNA Repair
- Apoptosis
- NF-κB
- Neuroscience
- MAPK
- Microbiology/Virology
- GPCR/G Protein
- TGF-beta/Smad
- Immunology/Inflammation
- Proteases/Proteasome
- Stem Cells
- Ubiquitination
- Oxidation-Reduction
- Membrane transporter/Ion channel
- PI3K/Akt/mTOR signaling
- Metabolism
- Wnt/beta-catenin
- JAK/STAT signaling
- Tyrosine Kinase/Adaptors
- TLR
- PARP
- Antibody-drug Conjugate/ADC Related
- Focused Bioactive LibrariesApproved Drug LibraryFDA-Approved Drug LibraryFDA-Approved & Pharmacopeia Drug LibraryClinical Compound LibraryPreclinical Compound LibraryBioactive Compound LibraryTarget-Focused Phenotypic Screening LibraryReFRAME Related LibraryEpigenetics Compound LibraryCytoskeletal Signaling Pathway Compound LibraryTranscription Factor-Targeted Compound LibraryGPCR Compound LibraryIon Channel Inhibitor LibraryEndocrinology-Hormone Compound LibraryJAK-STAT Compound LibraryNF-κB Signaling Compound LibraryDNA Damage & Repair Compound LibraryUbiquitination Compound LibraryFerroptosis Compound LibraryCuproptosis Compound LibraryKinase Inhibitor LibraryAnti-Cancer Compound LibraryAnti-Bacterial Compound LibraryAnti-Cardiovascular Disease Compound LibraryCNS-Penetrant Compound LibraryAnti-Viral Compound LibraryAnti-Neurodegenerative Disease Compound LibraryPeptide Compound Library
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- Fragment LibrariesHigh Solubility Fragment LibraryDrug-Fragment Library
- Drug-like Compound LibrariesMini Scaffold LibraryGolden Scaffold LibrarySmartTM LibraryDiversity Core Library Part1Covalent Inhibitor LibraryDrug-like natural compound library
- Steroids
- Coumarins
- Lignans
- Saccharides and Glycosides
- Alkaloids
- Terpenoids
- Phenylpropanoids
- Flavonoids
- Phenols
- Quinones
- Others
- CAR-T Therapy Target Proteins
- CD Proteins
- Complement System
- Cytokines and Growth Factors
- Enzymes
- Fluorescent Proteins
- Hormones
- Immune Checkpoint Proteins
- Others
- Receptor Proteins
- Viral Proteins
- Adalimumab
- Anti-Mouse PD-1 Antibody (RMP1-14)
- Dupilumab
- Trastuzumab
- Pembrolizumab
- Trastuzumab deruxtecan
- Nivolumab
- Atezolizumab
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- Tumor/Cancer
- Immune and Inflammatory
- Neurodegenerative Diseases
- Endocrine and Metabolism
- Cardiovascular Diseases
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- Organoids and Stem Cells
- Primary antibodies
- Flow cytometry antibodies
- Monoclonal Antibodies
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- Fluorescent Antibodies
- Polyclonal Antibodies
- Recombinant Antibody
- Small Molecule Compound Antibody
- Phosphorylation Antibody
- Methylation/Acetylation Antibody
- Secondary Antibodies
- Semaglutide
- GsMTx4 TFA (1209500-46-8 free base)
- Aprotinin
- β-Amyloid (1-42), acetate (human)
- Insulin (human)
- 740 Y-P
- Ceruletide
- Gastrin I, human
- Exendin-4
- Pam3CSK4 TFA (112208-00-1 free base)
- Liraglutide
- E3 Ligase Ligand-Linker Conjugate
- Ligand for E3 Ligase
- Ligand for Target Protein for PROTAC
- Linker
- PROTAC Selection
- PROTAC-linker Conjugate for PAC
- SNIPER
- Target Protein Ligand-Linker Conjugate
- Cell biology dyes
- Molecular biology dyes
- Biological dyes
- Fluorescence wavelength dye
- Enzyme substrate dyes
- Biochemical colorimetric reagent
- Chemical analysis
- Colorants
- Laser dye
- Other dyes
- Cell Proliferation/Cytotoxicity Assay Kit
- Protease Inhibitor Cocktail
- Phosphatase Inhibitor Cocktail
- Protease and Phosphatase Inhibitor Cocktail
- Deacetylase Inhibitor Cocktail
- RIPA Lysis Buffer
- BCA Protein Quantification Kit
- Sterile Antibiotic Solution
- SYBR Green qPCR Master Mix
- Immunoprecipitation Magnetic Beads
- Immunoprecipitation Kits
- Protein Purification Magnetic Beads
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- Cell Isolation Kits
- Preactivated Magnetic Beads
- Polymer Magnetic Beads
- Agarose Magnetic Beads
- Dextran Magnetic Beads
- Oligo (dT) Magnetic Beads
- Non-fluorescent Dyes
- Cell-associated Fluorescent Dyes
- Energy Metabolism Kit
- Carbohydrate Metabolism Kit
- Nitrogen Metabolism Kit
- Lipid Metabolism Kit
- Redox Related Kit
- Enzyme Activity Assay Kit
- Plant Physiological Kit
- Elemental/Environmental Reagent Kit
- Isotope products
- Deuterium Labeled Compounds
- Carbon-13 Labeled Compounds
- Nitrogen-15 Labeled Compounds
- Biochemical Buffers and Solution Reagents
- Biomaterials Related Reagents
- Biomacromolecule Related Reagents
- Cell and Microbial Research Reagents
- Natural Bioactive Protein
- Other Scientific Research Reagents
- Cancer Modeling
- Immunology and Inflammation Disease Modeling
- Nervous System Disease Modeling
- Endocrinology and Metabolism Disease Modeling
- Urinary System Disease Modeling
- Respiratory System Disease Modeling
- Digestive System Disease Modeling
- Skin Disease Modeling
- Genetically Engineered Disease Modeling
- Other Disease Modeling
- Cardiovascular System Disease Modeling
- Molecular Docking
- Virtual Screening
- Biomolecular Interaction
- Custom Synthesis
- AI-driven Ultra High-throughput Virtual Screening
- ALK
- Bcr-Abl
- BTK
- EGFR
- FAK
- FGFR
- FLT
- HER
- HIF
- JAK
- PDGFR
- Src
- Syk
- VDA
- VEGFR
- Apoptosis
- ASK
- BCL
- Caspase
- c-RET
- DAPK
- Fas/FasL
- Ferroptosis
- FKBP
- FOXO1
- IAP
- Mdm2
- Necroptosis
- OXPHOS
- p53
- PD-1/PD-L1
- PERK
- Pyroptosis
- RIP kinase
- Survivin
- TNF
- Autophagy
- CXCR
- FKBP
- LRRK2
- lysosomal autophagy
- Mitophagy
- Antifolate
- APC
- Aurora Kinase
- BMI-1
- CDK
- Cell Cycle Arrest
- Chk
- c-Myc
- DHFR
- DNA/RNA Synthesis
- DUB
- DYRK
- Haspin Kinase
- IRE1
- KSP
- LIM Kinase
- Nucleoside Antimetabolite/Analog
- PD-1/PD-L1
- PLK
- Rho
- ROCK
- Serine/threonin kinase
- Wee1
- AMPK
- Aurora Kinase
- DNA Methyltransferase
- Epigenetic Reader Domain
- HDAC
- HIF
- HIF/HIF Prolyl-Hydroxylase
- Histone Acetyltransferase
- Histone Demethylase
- Histone Methyltransferase
- HuR
- JAK
- Methionine Adenosyltransferase (MAT)
- PAD
- PARP
- Pim
- PKC
- Sirtuin
- Akt
- Arp2/3 Complex
- Bcr-Abl
- Dynamin
- FAK
- Gap Junction Protein
- HSP
- Integrin
- Kinesin
- Microtubule Associated
- Myosin
- PAK
- PKC
- ROCK
- Wnt/beta-catenin
- ATM/ATR
- BMI-1
- CRISPR/Cas9
- DHFR
- DNA
- DNA Alkylation
- DNA Alkylator/Crosslinker
- DNA gyrase
- DNA/RNA Synthesis
- DNA-PK
- DUB
- HDAC
- MTH1
- Nucleoside Antimetabolite/Analog
- PARP
- PPAR
- Sirtuin
- Telomerase
- Topoisomerase
- Androgen Receptor
- Aromatase
- Estrogen Receptor/ERR
- Estrogen/progestogen Receptor
- Glucocorticoid Receptor
- GPR
- LHRH
- Opioid Receptor
- Oxytocin Receptor
- RAAS
- Reductase
- Thyroid hormone receptor(THR)
- 5-HT Receptor
- Adenosine Receptor
- Adiponectin receptor
- Adrenergic Receptor
- Amylin Receptor
- Annexin A
- Apelin receptor
- Arrestin
- Bombesin Receptor
- Bradykinin Receptor
- cAMP
- Cannabinoid Receptor
- CaSR
- CGRP Receptor
- cholecystokinin
- CRFR
- CXCR
- Dopamine Receptor
- EBI2/GPR183
- Endothelin Receptor
- GHSR
- Glucagon Receptor
- GNRH Receptor
- GPCR19
- GPR
- GRK
- GTPase
- Guanylate cyclase
- Hedgehog/Smoothened
- Histamine Receptor
- Kisspeptin
- Leukotriene Receptor
- LPA Receptor
- LPL Receptor
- Melanin-concentrating Hormone Receptor (MCHR)
- Melanocortin Receptor
- Melatonin Receptor
- Motilin Receptor
- Neurokinin receptor
- Neuropeptide W
- Neuropeptide Y Receptor
- Neurotensin Receptor
- Opioid Receptor
- OX Receptor
- Oxytocin Receptor
- P2Y Receptor
- PACAP
- PAFR
- Prostaglandin Receptor
- Protease-activated Receptor
- RXFP receptor
- S1P Receptor
- SGLT
- Sigma receptor
- Somatostatin
- TSH Receptor
- Vasopressin Receptor
- AhR
- AIM2
- Antiviral
- Arginase
- Aryl Hydrocarbon Receptor
- CCR
- CD38
- CD73
- Cell wall
- cGAS
- Complement System
- COX
- CXCR
- Cytokine release
- FKBP
- FLAP
- Galectin
- gp120/CD4
- Histamine Receptor
- IFNAR
- IL Receptor
- Immunology/Inflammation related
- Interleukin
- IRAK
- LTR
- MALT
- MRP
- MyD88
- NADPH-oxidase
- NO Synthase
- NOD
- NOD-like Receptor (NLR)
- NOS
- Nrf2
- PD-1/PD-L1
- PGE Synthase
- Prostaglandin Receptor
- Pyroptosis
- Reactive Oxygen Species
- ROS
- STING
- Thrombopoietin Receptor
- TLR
- EGFR
- HER
- JAK
- Pim
- STAT
- ERK
- JNK
- KLF
- KLF
- MAPK
- MEK
- MLK
- MNK
- p38 MAPK
- Raf
- S6 Kinase
- TOPK
- ABC
- Anion Exchanger
- Aquaporin
- ATPase
- BCRP
- Calcium Channel
- CFTR
- Chloride channel
- CRM1
- GABA Receptor
- HCN Channel
- iGluR
- Monoamine Transporter
- Monocarboxylate transporter
- Na+/Ca2+ Exchanger
- Na-K-Cl cotransporter
- NPC1L1
- OAT
- OCT
- P2X Receptor
- P-gp
- Piezo Channel
- Potassium Channel
- Proton pump
- Sodium Channel
- TRP/TRPV Channel
- VDAC
- Acetyl-CoA Carboxylase
- aconitase
- Acyltransferase
- Adenosine deaminase
- AhR
- Amino Acids and Derivatives
- Aminopeptidase
- Amylase
- Angiotensin-converting Enzyme (ACE)
- ATP Citrate Lyase
- Calcium Channel
- Carbonic Anhydrase
- Casein Kinase
- CETP
- CPT
- Decarboxylase
- Dehydrogenase
- DHFR
- Drug Metabolite
- Endogenous Metabolite
- Epoxide Hydrolase
- FAAH
- FABP
- Factor Xa
- Fatty Acid Synthase
- FXR
- Glucokinase
- Glucosidase
- Glutathione Peroxidase
- Glycosidase
- GSNOR
- hCE
- Hexokinase
- HIF/HIF Prolyl-Hydroxylase
- HMG-CoA Reductase
- HSP
- Hydrogenase
- Hydroxylase
- IDO
- Indoleamine 2,3-Dioxygenase (IDO)
- Isocitrate Dehydrogenase (IDH)
- LDL
- Lipase
- Lipid
- Lipoxygenase
- Liver X Receptor
- MAGL
- MAO
- Mitochondrial Metabolism
- N-Acetylglucosaminyltransferase
- NADPH
- NAMPT
- NEDD8
- Neprilysin
- NUDIX hydrolase
- P450
- PAI-1
- PDE
- Phosphatase
- Phospholipase
- Phosphorylase
- PKM
- PPAR
- Procollagen C Proteinase
- Prolyl Endopeptidase (PREP)
- RAR/RXR
- Reactive Oxygen Species
- Reductase
- Retinoid Receptor
- ROR
- Serine/threonin kinase
- SGK
- Stearoyl-CoA Desaturase (SCD)
- stilbene oxidase
- Taste receptor
- Thioredoxin
- Transaminase
- Transferase
- transporter
- UGT
- Vitamin
- Xanthine Oxidase
- Antibacterial
- Antibiotic
- Antifection
- Antifungal
- Anti-infection
- CCR
- GluCls
- HBV
- HCV Protease
- HIV Protease
- HSV
- Influenza Virus
- Integrase
- Parasite
- Reverse Transcriptase
- Ribosome
- RSV
- SARS-CoV
- Virus Protease
- 5-HT Receptor
- AAK1 (AP2 associated kinase 1)
- AChE
- AChR
- Adenosine Receptor
- Adenylyl cyclase
- Adrenergic Receptor
- BACE
- Beta Amyloid
- Beta-Secretase
- CaMK
- CGRP Receptor
- COX
- Dopamine Receptor
- FAAH
- GABA Receptor
- Gamma-secretase
- GluR
- GlyT
- Histamine Receptor
- Huntingtin
- iGluR
- Imidazoline Receptor
- MAO
- Melanocortin Receptor
- Monoamine Oxidase
- MT Receptor
- Neurokinin receptor
- Neuropeptide W
- Neuropeptide Y Receptor
- NMDAR
- NMU2R
- Norepinephrine
- Opioid Receptor
- OX Receptor
- P2X Receptor
- P2Y Receptor
- P-gp
- Serotonin Transporter
- IRAK
- IκB/IKK
- NF-κB
- NOD
- RANKL/RANK
- Reactive Oxygen Species
- RIP kinase
- advanced glycation end products
- CYP19A1
- Decarboxylase
- DprE1
- Fer/FerT kinase
- Others
- Platelet aggregation
- Progesterone Receptor
- Antioxidant
- Free radical scavengers
- Glutathione reductase
- GPX
- GST
- Akt
- AMPK
- ATM/ATR
- DNA-PK
- GSK-3
- MELK
- mTOR
- PDK
- PI3K
- PI4K
- PTEN
- S6 Kinase
- SIK
- ATTECs
- AUTACs
- E3 Ligase Ligand-Linker Conjugate
- Ligand for E3 Ligase
- Ligands for Target Protein for PROTAC
- LYTACs
- Molecular Glues
- PROTAC Linker
- PROTACs
- SNIPERs
- Target Protein Ligand-Linker Conjugate
- Carboxypeptidase
- Caspase
- Cysteine Protease
- DPP-4
- Gamma-secretase
- Glutaminase
- HCV Protease
- HIV Protease
- MMP
- Prolyl Endopeptidase (PREP)
- Protease
- Proteasome
- Serine Protease
- Thrombin
- Tyrosinase
- Casein Kinase
- Gamma-secretase
- GSK-3
- Hedgehog/Smoothened
- Hippo pathway
- JAK
- Porcupine
- ROCK
- Smo
- STAT
- Stemness kinase
- TGF-beta/Smad
- Wnt/beta-catenin
- YAP
- ACK
- ALK
- Bcr-Abl
- BTK
- c-Fms
- c-Kit
- c-Met/HGFR
- c-RET
- CSF-1R
- Discoidin Domain Receptor (DDR)
- DYRK
- EGFR
- Ephrin Receptor
- FAK
- FGFR
- FLT
- Hck
- HER
- IGF-1R
- PDGFR
- PKA
- PYK2
- ROS Kinase
- Src
- Syk
- TAM Receptor
- Tie-2
- Trk receptor
- Tyrosine Kinases
- VEGFR
- DUB
- E1/E2/E3 Enzyme
- p97
- Proteasome
- PROTAC-Linker Conjugates for PAC
- Drug-Linker Conjugates for ADC
- Antibody-Drug Conjugates (ADCs)
- ADC Linker
- ADC Cytotoxin
- ADC Antibody
- General Bioactive Libraries
- Approved / Repurposing
- Characteristic Bioactive Libraries
- Disease Focused
- Target / Pathway Focused
- Natural Product Derivatives Libraries
- Natural Product Library for HTS
- Characteristic Natural Product Libraries
- TCM Natural Product Library
- Activity-classified Natural Product Library
- Structure-classified Natural Product Library
- Characteristic Fragment Libraries
- General Fragment Libraries
- Compound Libraries for HTS/HCS
- Tumor
- Anti-infective
- Cardiovascular disease
- Development and reproduction
- Digestive disorders
- Inflammation and immunity
- Metabolic diseases
- Neurological disorders
- Other Fields
- Alangiaceae
- Aquifoliaceae
- Cephalotaxaceae
- Costaceae
- Daphniphyllaceae
- Dioscoreaceae
- Eucommiaceae
- Ginkgoaceae
- Hippocastanaceae
- Illiciaceae
- Lycopodiaceae
- Moringaceae
- Myricaceae
- Myristicaceae
- Nelumbonaceae
- Nothofagaceae
- Nyssaceae
- Orobanchaceae
- Paeoniaceae
- Piperaceae
- Podocarpaceae
- Pteridaceae
- Resedaceae
- Sapindaceae
- Schisandraceae
- Stemonaceae
- Theaceae
- Other
- Alkaloids
- Coumarins
- Flavonoids
- Lignans
- Others
- Phenols
- Phenylpropanoids
- Quinones
- Saccharides and Glycosides
- Steroids
- Terpenoids
- Hematologic Malignancies Target Proteins
- Solid Tumors Target Proteins
- B Cell CD Proteins
- Cell Activation CD Proteins
- Cell Adhesion CD Proteins
- Cytokine Receptor CD Proteins
- Endothelial Cell CD Proteins
- Myeloid Cell CD Proteins
- NK/Non-lineage Cell CD Proteins
- Other CD Proteins
- Platelet CD Proteins
- T Cell CD Proteins
- Cytokines
- Epidermal Growth Factor Family, EGFs
- Growth Factors
- Others
- Hydrolases,EC 3
- Isomerases,EC 5
- Ligases or Synthetases,EC 6
- Lyases,EC 4
- Oxidoreductases,EC 1
- Transferases,EC 2
- Translocases,EC 7
- Butyrophilins
- Co-inhibitory Immune Checkpoint Proteins
- Co-stimulatory Immune Checkpoint Proteins
- Cell Adhesion Receptors
- Cytokines and Growth Factor Receptors
- Enzyme-Linked Receptors
- Fc Receptors
- G Protein-Coupled Receptors, GPCRs
- Ion Channel-Linked Receptors
- Nuclear Receptors
- Receptor Serine/Threonine Kinases
- Receptor Tyrosine Kinases
- Others
- Coronavirus (CoV) Proteins
- DENV Proteins
- EBOV Proteins
- HBV Proteins
- HCV Proteins
- HIV Proteins
- Influenza Proteins
- RSV Proteins
- Others
- Molecular Docking
- Virtual Screening
- Biomolecular Interaction
- Custom Synthesis
- AI-driven Ultra High-throughput Virtual Screening
Molecular Docking
Unveiling Protein-Ligand Interactions. Navigating Molecular Landscapes with precision.
Inquiry
ADVANTAGES
Copyrighted software
Utilize top software like MOE, Schrödinger, and OpenEye for docking.
Experienced Team
Over a decade of practical experience ensures precise identification of drug-binding pockets.
Comprehensive Analysis
Various analyses provide clear insight into binding patterns.
Visualized Binding Modes
Beautifully presented binding mode diagrams for understanding and publications.
TargetMol's hit candidates: accelerating and simplifying drug discovery
Provided by TargetMol
Inquiry
Molecular docking refers to a computational technique in which receptors and ligands recognize each other to form molecular complexes through energy matching, spatial matching, and chemical property matching, and predict the structure of the complexes.
WORKFLOW
In the process of general mechanism research, it is necessary to understand the specific binding mode, which is the most direct interpretation of the mechanism and crucial for research. Some reference diagrams for combination modes are shown on the left.
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