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Compound Data

Chemical Name: Search By: Exact Name Sounds Like Contains Begins With Ends With Include: Names and Synonyms Names Only Synonyms Only

Company:

Chemical Class:
Select Chemical Class .Beta.-Lactams Acetanilides Adamantanes Alcohols Aliphatic Amines Alkaloids Alkenes Alkynes Amides Amino Acids Anilides Anilines Anthracenes Anthracyclines Aptamers Aurintricarboxylic Acids (ATA) Azapurine Nucleosides and Nucleotides Azapyrimidine Nucleosides Azepines Benzamides Benzazepines Benzimidazole Nucleosides Benzimidazoles Benzimidazoles, Fused Benzisothiazoles Benzodiazepines Benzodioxanes Benzodioxoles Benzofurans Benzoic Acids Benzopyrans Benzoquinones, Fused Benzothiadiazines Benzothiadiazoles Benzothiazines Benzothiazoles Benzoxadiazoles Benzoxazepines Benzoxazines Benzoxazoles Benzoxazolones Bicyclic Compounds Binaphthalenes Biphenyls Boron Compounds Caffeic Acids Cage Compounds Carbazoles Carbazoles, Fused Catechols Chalcones Cinnamic Acids Cinnolines Combinations Coumarins Cyclams Cycloalkanes Cycloalkenes Dabo Analogs Decanes Dendrimers Diazepines Dibenzazepines Dibenzofurans Dicarboxylic Acids Dioxolanes Dipyridodiazepinones Dithiolanes Fatty Acids Flavonoids Fluoranthenes Fluorenes Furanones Furanopyrimidine Nucleosides Furans Furans, Fused Glutarimides Glycosides Guanidines Heterocycles, 3-Membered Ring Heterocycles, 4-Membered Ring Imidazoles Imidazoles, Fused Imidazolidinediones Imidazolidines Imidazolines Imidazopyridine Nucleosides Indanes Indazoles Indenes Indole Nucleosides Indoles Indoles, Fused Indolizines Indolones Inorganics Isatins Isobenzofuranones Isoindoles Isoindoles, Fused Isonicotinic Acids Isoquinolines Isoquinolines, Fused Isoquinolones Isothiazoles Isothiazoles, Fused Isoxazoles Isoxazolidines Isoxazolines Ketoamides Lipids Lupinanes Macrocycles Macrolides Mercaptans Metal Complexes Morphinans Morpholines Mycins Naphthalenes Naphthalenes, Fused Naphthofurans Naphthyridines Natural Products, Animal Natural Products, Fungal Natural Products, Marine Natural Products, Microbial Natural Products, Plant Natural Products, Unspecified Origin Nicotinic Acids Oligonucleotides Other Acyclic Nucleosides Other Aromatic Hydrocarbons Other Benzene Derivatives Other Carbonyl Derivatives Other Carboxylic Acid Derivatives Other Functional Groups Other Fused Benzenes Other Heterocycles, 5-Membered Ring Other Heterocycles, 6-Membered Ring Other Heterocycles, Fused Other Named Analogs Other Nucleosides Other Nucleotides Other Organometallics Other Phosphorus Compounds Other Ribonucleosides Other Sulfur Compounds Other Sulfur Heterocycles Oxadiazines Oxadiazoles Oxanes Oxazepines Oxazines Oxazines, Fused Oxazoles Oxazolidines Peptides Peptidomimetics Phenanthridines Phenanthrolines Phenazines Phenols Phenones Phenothiazines Phenoxathiines Phenoxazines Phosphorus Compounds Phosphorus Compounds, Cyclic Phthalazines Phthalimides Piperazines Piperidines Podands Polyanionics Polycyclic Aromatic Hydrocarbons (PAH) Polyethers Polymers Polyoxometalates Porphyrins Proteins Pteridines Purine Nucleosides Purine Nucleotides Purines Purines, Fused Pyranones Pyrans Pyrazines Pyrazoles Pyrazoles, Fused Pyrazolines Pyrazolopyrimidine Nucleosides Pyridazines Pyridine Nucleosides Pyridines Pyridines, Fused Pyridocarbazoles Pyridoindoles Pyridones Pyrimidine Nucleosides Pyrimidine Nucleotides Pyrimidines Pyrimidines, Fused Pyrroles Pyrroles, Fused Pyrrolidines Pyrrolidines, Fused Pyrrolizines Pyrrolones Pyrrolopyrimidine Nucleosides Pyrrolopyrimidopyridazine Nucleosides Quinazolines Quinazolines, Fused Quinolines Quinolines, Fused Quinolizines Quinolones Quinolones, Fused Quinones Quinoxalines Quinoxalines, Fused Saccharides Selenium Compounds Serotonins Silanes Silicon Compounds Spiro Compounds Stavudines Steroids Stilbenes Styrenes Sulfonamides Sulfonates Surfactants Tannins Terpenoids Tetracyclines Tetrazoles Thiadiazepines Thiadiazines Thiadiazines, Fused Thiadiazoles Thianthrenes Thiazepines Thiazines Thiazoles Thiazoles, Fused Thiazolidines Thiazolines Thiomorpholines Thiophenes Thiophenes, Fused Thiopurine Nucleosides and Nucleotides Thiopurines Thiopyrimidine Nucleosides Thioxanthones Triazepinones Triazines Triazoles Triazoles, Fused Tropones Ureas Xanthenes Xanthones

Target Class:
Select Target Class Bacteria DNA Intercalators DNA Replication Folate Biosynthesis Fungi HIV, Assembly HIV, Entry HIV, Integration HIV, Maturation HIV, Protease HIV, RNase H HIV, Rev:Rre HIV, Reverse Transcription HIV, Tat:Tar HIV, Vif HIV, Vpr HIV, Vpu Hepatitis A Hepatitis B Hepatitis C Hepatitis C, Protease Hepatitis C, Replication Herpes Herpes Viruses Host Modification Host Modification, Signaling Influenza Mycobacteria Mycobacteria, Cell Wall Synthesis Nucleotide Synthesis Parasite Plasmodium Transcription Virus

AIDS #: NSC #:

Molecular Formula: CAS #:

Molecular Weight: >= <= Range Value: to

Symyx LogP^?: >= <= Range Value: to

Lipinski "Score"^?: Select 0 1 2 3 4

Structure Search

    

MarvinSketch courtesy of ChemAxon requires Java Click structure input box below to show/hide the MarvinSketch Select File->Open to load .mol files from your PC

Select Type:

Similarity 45 50 55 60 65 70 75 80 85 90 95 100 rSim

Flexmatch Cis/trans or stereo isomers Tautomers Parent molecule Most flexible match rSim

Substructure Search

Exact Match



SMILES String:      

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Cell Based Anti-HIV Assay Data

    

HIV Target:
Select a Target 26S Proteasome Alpha-glucosidase Binding, target not specified CCR3 CCR5 CD4 CX3CR1 CXCR4 Capsid Cyclin T1 Cyclin-dependent kinase Cyclin-dependent kinase 9 Cyclophilin A DC-SIGN Entry, target not specified Fusion, target not specified Gag Glucosidase I Hck Integrase LEDGF/p75-Integrase Monokine N-myristoyltransferase NCp7 Nuclear factor-kappa B Nucleocapsid Positive transcription elongation factor b Protease Protein disulfide isomerase Protein kinase C RNase H RNase L Rev:RRE Reverse transcriptase Rho GTPase Ribonucleotide reductase Ribosome S-adenosylhomocysteine hydrolase Tat Tat:TAR/LTR Topoisomerase I Tumor necrosis factor alpha VIF gp120 gp160 gp41 p17

Cell Type:
Select Cell Type ATH8 C8166 CBMC CEM Ghost H9 HEK 293 HEp-2 HT4 HeLa HuT-78 JC53BL JM Jurkat KB MAGI MDM MM MOLT-3 MOLT-4 MT-2 MT-4 Macrophage OM-10.1 P4 PBL PBMC PM1 SupT1 T4 TZM TZM-bl U-87 U-937 U1 Vero

EC50: >= <= Range Value: to

IC50: >= <= Range Value: to

TI: >= <= Range Value: to

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Anti-HIV Enzyme Inhibition Data

    

Target:
Select EI Target 26S Proteasome Acetylcholinesterase Adenosine deaminase Alpha-glucosidase Beta-glucosidase Beta-glucuronidase Butyrylcholinesterase CCR2 CCR3 CCR4 CCR5 CD4 CXCR4 Capsid Cathepsin D Cathepsin G Cyclin-dependent kinase 2 Cyclin-dependent kinase 7 Cyclin-dependent kinase 9 Cyclophilin A Cytochrome P450 3A4 DC-SIGN DEAD-Box DDX3 Deoxycytidine kinase Entry, target not specified Integrase Integrase model (Tn5 transposase) LEDGF/p75-Integrase NCp7 NEF Nuclear factor-kappa B Nucleocapsid P-glycoprotein Positive transcription elongation factor b Protease Proteasome Protein disulfide isomerase Protein kinase A Protein kinase C RNase H Rev:RRE Reverse transcriptase Reverse transcriptase model (MMLV Reverse transcriptase) Ribosome S-adenosylhomocysteine hydrolase Tat Tat:TAR/LTR Thymidine kinase Topoisomerase I VPR dCMP deaminase gp120 gp160 gp41 p17

IC50 or Ki: >= <= Range Value: to

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Anti-Opportunistic Infection Data

    

Pathogen:
Select Organism Type Adenovirus Aspergillus awamori Aspergillus carbonarius Aspergillus clavatus Aspergillus flavus Aspergillus fumigatus Aspergillus glaucus Aspergillus janus Aspergillus lentulus Aspergillus nidulans Aspergillus niger Aspergillus nomius Aspergillus novoparasiticus Aspergillus ochraceus Aspergillus oryzae Aspergillus parasiticus Aspergillus pterus Aspergillus spp. Aspergillus tamarii Aspergillus terreus Aspergillus tubingensis Aspergillus versicolor Aspergillus westerdijkiae Banzi virus Candida albicans Candida colliculosa Candida dubliniensis Candida famata Candida glabrata Candida guilliermondii Candida kefyr Candida krusei Candida lipolytica Candida lusitaniae Candida mycoderma Candida neoformans Candida norvegica Candida orthopsilosis Candida parapsilosis Candida pseudotropicalis Candida pulcherrima Candida rugosa Candida sake Candida spp. Candida tenuis Candida tropicalis Candida utilis Candida viswanathii Candida zeylanoides Chlamydophila pneumoniae Cottontail rabbit papillomavirus Cowpox virus Coxsackie virus Cryptococcus gattii Cryptococcus humicolus Cryptococcus laurentii Cryptococcus neoformans Cryptococcus spp. Cryptosporidium parvum Duck hepatitis B virus Ebola virus Eimeria maxima Eimeria tenella Encephalitozoon cuniculi Encephalitozoon hellem Encephalitozoon intestinalis Encephalomyocarditis virus Enteric cytopathic human orphan virus Epstein-Barr virus Escherichia coli FIV Guinea pig cytomegalovirus HIV-1 Haemophilus influenzae Hepatitis A virus Hepatitis B virus Hepatitis C virus Hepatitis C virus model (Bovine viral diarrhea virus) Herpes simplex virus 1 Herpes simplex virus 2 Histoplasma capsulatum Human coronavirus Human cytomegalovirus Human papillomavirus Influenza A virus Influenza A2 virus Influenza B virus Japanese encephalitis virus Kaposi sarcoma virus Lassa virus Mouse hepatitis virus Murine cytomegalovirus Mycobacterium abscessus Mycobacterium africanum Mycobacterium aurum Mycobacterium avium Mycobacterium avium complex Mycobacterium avium hominissuis Mycobacterium avium intracellulare Mycobacterium avium paratuberculosis Mycobacterium avium silvaticum Mycobacterium bolletii Mycobacterium bovis Mycobacterium bovis BCG Mycobacterium chelonae Mycobacterium chimaera Mycobacterium colombiense Mycobacterium fortuitum Mycobacterium intracellulare Mycobacterium kansasii Mycobacterium leprae Mycobacterium lufu Mycobacterium luteum Mycobacterium luteus Mycobacterium marinum Mycobacterium massiliense Mycobacterium neoaurum Mycobacterium phlei Mycobacterium pinnipedii Mycobacterium scrofulaceum Mycobacterium simiae Mycobacterium smegmatis Mycobacterium spp. Mycobacterium szulgai Mycobacterium tuberculosis Mycobacterium ulcerans Mycobacterium vaccae Mycobacterium xenopi Parainfluenza virus Pichinde virus Plasmodium berghei Plasmodium chabaudi chabaudi Plasmodium cynomolgi Plasmodium falciparum Plasmodium gallinaceum Plasmodium juxtanucleare Plasmodium knowlesi Plasmodium malariae Plasmodium ovale Plasmodium spp. Plasmodium vinckei Plasmodium vivax Plasmodium yoelii Pneumocystis carinii Poliovirus Pseudomonas aeruginosa Punta Toro virus Rat coronavirus Respiratory syncytial virus Rift valley fever virus Rotavirus SHIV SIV San Angelo virus Semliki Forest virus Simian varicella-zoster virus Staphylococcus aureus Streptococcus pneumoniae Tacaribe virus Toxoplasma gondii Vaccinia virus Venezuelan equine encephalitis virus Vittaforma corneae West Nile virus Woodchuck hepatitis B virus Yellow fever virus

MIC or IC50: >= <= Range Value: to

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Boolean Search

  Modify Search Logic

Boolean search lets you look for combinations of up to three criteria using Boolean connector terms (i.e., AND, OR, AND NOT). By default, AND is used for all criteria combinations.

After you specify your search criteria, you can modify the search logic:

Select Criteria AND OR AND NOT  ( Select Criteria AND OR AND NOT Select Criteria  ) boolsearch3_param1 boolsearch3_op1 boolsearch3_param2 boolsearch3_op2 boolsearch3_param3

Select Criteria AND OR AND NOT Select Criteria boolsearch2_param1 boolsearch2_op boolsearch2_param2

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