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22998443 69 Selectivity, cocrystal structures, and neuroprotective properties of leucettines, a family of protein kinase inhibitors derived from the marine sponge alkaloid leucettamine B.EBI J Med Chem 55: 9312-30 (2012) CNRS 2D 3D TSV
22998419 47 Conformational restriction approach toß-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode.EBI J Med Chem 55: 8838-58 (2012) Shionogi& Co., Ltd. 2D 3D TSV
22996261 11 Evidence for substrate-dependent inhibition profiles for human liver aldehyde oxidase.EBI Drug Metab Dispos 41: 24-9 (2012) Washington State University 2D 3D TSV
22995819 4 Synthesis and evaluation of novel anti-proliferative pyrroloazepinone and indoloazepinone oximes derived from the marine natural product hymenialdisine.EBI Eur J Med Chem 56: 246-253 (2012) TBA 2D 3D TSV
22995624 20 Discovery of novel dihydroimidazothiazole derivatives as p53-MDM2 protein-protein interaction inhibitors: synthesis, biological evaluation and structure-activity relationships.EBI Bioorg Med Chem Lett 22: 6338-42 (2012) Daiichi Sankyo Co., Ltd 2D 3D TSV
22995620 60 Identification of a potent and metabolically stable series of fluorinated diphenylpyridylethanamine-based cholesteryl ester transfer protein inhibitors.EBI Bioorg Med Chem Lett 22: 6503-8 (2012) Bristol-Myers Squibb 2D 3D TSV
22995619 22 Trypsin resistance of a decapeptide KISS1R agonist containing an N¿-methylarginine substitution.EBI Bioorg Med Chem Lett 22: 6328-32 (2012) Takeda Pharmaceutical Company Ltd 2D 3D TSV
22995617 7 Substrate-like water soluble lipase inhibitors from Filipendula kamtschatica.EBI Bioorg Med Chem Lett 22: 6410-2 (2012) Hokkaido University 2D 3D TSV
22995061 37 Opioid activity profiles of oversimplified peptides lacking in the protonable N-terminus.EBI J Med Chem 55: 10292-6 (2012) University of Bologna 2D 3D TSV
22994852 3 Identification and Characterization of Small Molecule Inhibitors of a Plant Homeodomain Finger.BDB Biochemistry 51: 8293-306 (2012) University of Wisconsin 2D 3D TSV
22994801 7 Synthesis and paroxonase activities of novel bromophenols.BDB J Enzyme Inhib Med Chem 28: 1073-9 (2013) Atatürk University 2D 3D TSV
22994608 12 Synthesis and characterization of phenolic Mannich bases and effects of these compounds on human carbonic anhydrase isozymes I and II.BDB J Enzyme Inhib Med Chem 28: 337-42 (2013) Dumlupinar University 2D 3D TSV
22992107 34 Modified acidic nonsteroidal anti-inflammatory drugs as dual inhibitors of mPGES-1 and 5-LOX.EBI J Med Chem 55: 8958-62 (2012) Eberhard Karls University 2D 3D TSV
22992024 21 Synthesis, evaluation, and radiolabeling of new potent positive allosteric modulators of the metabotropic glutamate receptor 2 as potential tracers for positron emission tomography imaging.EBI J Med Chem 55: 8685-99 (2012) Janssen-Cilag S.A. 2D 3D TSV
22991951 10 Novel cytidine-based orotidine-5'-monophosphate decarboxylase inhibitors with an unusual twist.EBI J Med Chem 55: 9988-97 (2012) University Health Network 2D 3D TSV
22989913 18 Curcumin is an inhibitor of calcium/calmodulin dependent protein kinase II.EBI Bioorg Med Chem 20: 6040-7 (2012) Rajiv Gandhi Centre for Biotechnology 2D 3D TSV
22989912 4 Novel amide- and sulfonamide-based aromatic ethanolamines: effects of various substituents on the inhibition of acid and neutral ceramidases.EBI Bioorg Med Chem 20: 6162-70 (2012) Humboldt Universit£t zu Berlin 2D 3D TSV
22989911 16 Synthesis and CYP26A1 inhibitory activity of novel methyl 3-[4-(arylamino)phenyl]-3-(azole)-2,2-dimethylpropanoates.EBI Bioorg Med Chem 20: 6080-8 (2012) Cardiff University 2D 3D TSV
22989910 56 Characterization, bioinformatic analysis and dithiocarbamate inhibition studies of two newa-carbonic anhydrases, CAH1 and CAH2, from the fruit fly Drosophila melanogaster.EBI Bioorg Med Chem 21: 1516-21 (2013) University of Tampere and Tampere University Hospital 2D 3D TSV
22989533 28 Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening.EBI Bioorg Med Chem Lett 22: 6333-7 (2012) Sejong University 2D 3D TSV
22989379 8 Synthesis and biological evaluation of 1a,25-dihydroxyvitamin D3 analogues with a long side chain at C12 and short C17 side chains.EBI J Med Chem 55: 8642-56 (2012) Universidad de Santiago de Compostela 2D 3D TSV
22989333 43 Design and validation of bicyclic iminopyrimidinones as beta amyloid cleaving enzyme-1 (BACE1) inhibitors: conformational constraint to favor a bioactive conformation.EBI J Med Chem 55: 9331-45 (2012) Merck Research Laboratories 2D 3D TSV
22985961 99 Synthesis and pharmacological investigation of azaphthalazinone human histamine H(1) receptor antagonists.EBI Bioorg Med Chem 20: 6097-108 (2012) GlaxoSmithKline Medicines Research Centre 2D 3D TSV
22985959 26 Selection, synthesis, and anti-inflammatory evaluation of the arylidene malonate derivatives as TLR4 signaling inhibitors.EBI Bioorg Med Chem 20: 6073-9 (2012) University of Colorado at Boulder 2D 3D TSV
22985958 7 Potent small molecule Hedgehog agonists induce VEGF expression in vitro.EBI Bioorg Med Chem 20: 6465-81 (2012) Universit£t Leipzig 2D 3D TSV
22985853 22 Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: synthesis and SAR study as tyrosine kinase c-Met inhibitors.EBI Bioorg Med Chem Lett 22: 6368-72 (2012) China Pharmaceutical University 2D 3D TSV
22985112 49 Discovery of highly potent, selective, and brain-penetrable leucine-rich repeat kinase 2 (LRRK2) small molecule inhibitors.EBI J Med Chem 55: 9416-33 (2012) Genentech 2D 3D TSV
22985069 18 Structure-based discovery of highly selective phosphodiesterase-9A inhibitors and implications for inhibitor design.EBI J Med Chem 55: 8549-58 (2012) Sun Yat-Sen University 2D 3D TSV
22984987 24 Discovery of diverse human dihydroorotate dehydrogenase inhibitors as immunosuppressive agents by structure-based virtual screening.EBI J Med Chem 55: 8341-9 (2012) State Key Laboratory of Bioreactor Engineering 2D 3D TSV
22984902 59 Selective fluorescent nonpeptidic antagonists for vasopressin V2 GPCR: application to ligand screening and oligomerization assays.EBI J Med Chem 55: 8588-602 (2012) UMR7200 CNRS/Universit£ de Strasbourg 2D 3D TSV
22984865 43 Spirocyclic sulfamides asß-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.EBI J Med Chem 55: 9224-39 (2012) Pfizer Inc. 2D 3D TSV
22984835 66 Identification of high-affinity P2Y12 antagonists based on a phenylpyrazole glutamic acid piperazine backbone.EBI J Med Chem 55: 8615-29 (2012) Sanofi-Aventis Deutschland GmbH 2D 3D TSV
22984809 111 Pharmacokinetic benefits of 3,4-dimethoxy substitution of a phenyl ring and design of isosteres yielding orally available cathepsin K inhibitors.EBI J Med Chem 55: 8827-37 (2012) AstraZeneca 2D 3D TSV
22984634 16 Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes.EBI ACS Med Chem Lett 3: 759-763 (2012) TBA 2D 3D TSV
22983304 4 Metabolic chiral inversion of brivanib and its relevance to safety and pharmacology.EBI Drug Metab Dispos 40: 2374-80 (2012) Bristol-Myers Squibb 2D 3D TSV
22982527 6 Synthesis and biological activities of 4-substituted pyrrolo[2,3-a]carbazole Pim kinase inhibitors.EBI Eur J Med Chem 56: 225-236 (2012) TBA 2D 3D TSV
22982525 32 Synthesis and biological evaluation of selective and potent cyclin-dependent kinase inhibitors.EBI Eur J Med Chem 56: 210-216 (2012) TBA 2D 3D TSV
22981333 103 Preparation and optimization of new 4-(morpholin-4-yl)-(6-oxo-1,6-dihydropyrimidin-2-yl)amide derivatives as PI3Kß inhibitors.EBI Bioorg Med Chem Lett 22: 6381-4 (2012) Sanofi 2D 3D TSV
22981332 58 Optimization of an ether series of mGlu5 positive allosteric modulators: molecular determinants of MPEP-site interaction crossover.EBI Bioorg Med Chem Lett 22: 6481-5 (2012) Vanderbilt University Medical Center 2D 3D TSV
22981331 14 Design, synthesis and pharmacological evaluation of novel tacrine-caffeic acid hybrids as multi-targeted compounds against Alzheimer's disease.EBI Bioorg Med Chem Lett 22: 6498-502 (2012) Sun Yat-Sen University 2D 3D TSV
22981330 7 Inhibition of NaV1.6 sodium channel currents by a novel series of 1,4-disubstituted-triazole derivatives obtained via copper-catalyzed click chemistry.EBI Bioorg Med Chem Lett 22: 6401-4 (2012) Universit£ degli Studi di Parma 2D 3D TSV
22980219 55 Design and synthesis of pyrrolo[3,2-d]pyrimidine HER2/EGFR dual inhibitors: improvement of the physicochemical and pharmacokinetic profiles for potent in vivo anti-tumor efficacy.EBI Bioorg Med Chem 20: 6171-80 (2012) Takeda Pharmaceutical Co. Ltd 2D 3D TSV
22980218 2 Development of erlotinib derivatives as CIP2A-ablating agents independent of EGFR activity.EBI Bioorg Med Chem 20: 6144-53 (2012) National Taiwan University Hospital 2D 3D TSV
22978849 13 Molecular mechanisms of acquired proteasome inhibitor resistance.EBI J Med Chem 55: 10317-27 (2012) University of California-San Diego 2D 3D TSV
22978824 17 Multitarget-directed benzylideneindanone derivatives: anti-ß-amyloid (Aß) aggregation, antioxidant, metal chelation, and monoamine oxidase B (MAO-B) inhibition properties against Alzheimer's disease.EBI J Med Chem 55: 8483-92 (2012) Sun Yat-sen University 2D 3D TSV
22978415 8 Conformational Adaptation Drives Potent, Selective and Durable Inhibition of the Human Protein Methyltransferase DOT1L.BDB Chem Biol Drug Des 80: 971-80 (2012) Epizyme Inc. 2D 3D TSV
22975593 62 Oncoepigenomics: making histone lysine methylation count.EBI Eur J Med Chem 56: 179-194 (2012) TBA 2D 3D TSV
22975302 45 Serum stability of selected decapeptide agonists of KISS1R using pseudopeptides.EBI Bioorg Med Chem Lett 22: 6391-6 (2012) Takeda Pharmaceutical Company Ltd 2D 3D TSV
22975301 128 Azetidinyl oxadiazoles as potent mGluR5 positive allosteric modulators.EBI Bioorg Med Chem Lett 22: 6469-74 (2012) Lundbeck Research USA 2D 3D TSV
22974493 13 Purification and characterization of carbonic anhydrase from sheep kidney and effects of sulfonamides on enzyme activity.EBI Bioorg Med Chem 21: 1522-5 (2013) Agri Ibrahim Cecen University 2D 3D TSV
22974355 3 Effect of daurisoline on HERG channel electrophysiological function and protein expression.EBI J Nat Prod 75: 1539-45 (2012) Huazhong University of Science and Technology 2D 3D TSV
22974325 54 Identification of multiple 5-HT4 partial agonist clinical candidates for the treatment of Alzheimer's disease.EBI J Med Chem 55: 9240-54 (2012) Pfizer Inc. 2D 3D TSV
22971011 26 Design, synthesis, and structure-activity relationships of novel pyrazolo[5,1-b]thiazole derivatives as potent and orally active corticotropin-releasing factor 1 receptor antagonists.EBI J Med Chem 55: 8450-63 (2012) Eisai Co., Ltd. 2D 3D TSV
22967811 62 Design, synthesis and evaluation of novel metalloproteinase inhibitors based on L-tyrosine scaffold.EBI Bioorg Med Chem 20: 5738-44 (2012) Tianjin Medical University 2D 3D TSV
22967810 102 Synthesis of quinolinomorphinan derivatives as highly selectived opioid receptor ligands.EBI Bioorg Med Chem 20: 5810-31 (2012) Kitasato University 2D 3D TSV
22967796 8 Enhanced cellular uptake and in vitro antitumor activity of short-chain fatty acid acylated daunorubicin-GnRH-III bioconjugates.EBI Eur J Med Chem 56: 155-165 (2012) TBA 2D 3D TSV
22966938 20 cis-4-amino-L-proline residue as a scaffold for the synthesis of cyclic and linear endomorphin-2 analogues: part 2.EBI J Med Chem 55: 8477-82 (2012) Universit£ di Chieti-Pescara G. d'Annunzio 2D 3D TSV
22963764 17 Discovery of 1H-pyrrolo[2,3-c]pyridine-7-carboxamides as novel, allosteric mGluR5 antagonists.EBI Bioorg Med Chem Lett 22: 6454-9 (2012) Novartis Institutes for BioMedical Research 2D 3D TSV
22963052 38 Catechol pyrazolinones as trypanocidals: fragment-based design, synthesis, and pharmacological evaluation of nanomolar inhibitors of trypanosomal phosphodiesterase B1.EBI J Med Chem 55: 8745-56 (2012) VU University Amsterdam 2D 3D TSV
22960696 5 D-proline-based peptidomimetic inhibitors of anthrax lethal factor.EBI Eur J Med Chem 56: 96-107 (2012) TBA 2D 3D TSV
22959556 57 Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): a highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.EBI Bioorg Med Chem 20: 5705-19 (2012) Mitsubishi Tanabe Pharma Corporation 2D 3D TSV
22959249 79 JD-5006 and JD-5037: peripherally restricted (PR) cannabinoid-1 receptor blockers related to SLV-319 (Ibipinabant) as metabolic disorder therapeutics devoid of CNS liabilities.EBI Bioorg Med Chem Lett 22: 6173-80 (2012) Jenrin Discovery 2D 3D TSV
22959248 18 Synthesis and biological evaluation of crown ether fused quinazoline analogues as potent EGFR inhibitors.EBI Bioorg Med Chem Lett 22: 6301-5 (2012) Zhejiang Betapharma 2D 3D TSV
22959247 20 Isomannide derivatives as new class of inhibitors for human kallikrein 7.EBI Bioorg Med Chem Lett 22: 6072-5 (2012) Universidade Federal do Tri£ngulo Mineiro 2D 3D TSV
22959246 24 Camptothecins in tumor homing via an RGD sequence mimetic.EBI Bioorg Med Chem Lett 22: 6509-12 (2012) sigma-tau Industrie Farmaceutiche Riunite SpA 2D 3D TSV
22959245 175 As(1) receptor pharmacophore derived from a series of N-substituted 4-azahexacyclo[5.4.1.0(2,6).0(3,10).0(5,9).0(8,11)]dodecan-3-ols (AHDs).EBI Bioorg Med Chem Lett 22: 6053-8 (2012) The University of Sydney 2D 3D TSV
22959244 20 Discovery, oral pharmacokinetics and in vivo efficacy of velusetrag, a highly selective 5-HT(4) receptor agonist that has achieved proof-of-concept in patients with chronic idiopathic constipation.EBI Bioorg Med Chem Lett 22: 6048-52 (2012) Theravance, Inc. 2D 3D TSV
22957923 20 The effect of Pro(2) modifications on the structural and pharmacological properties of endomorphin-2.EBI J Med Chem 55: 8418-28 (2012) Biological Research Center of the Hungarian Academy of Sciences 2D 3D TSV
22957890 174 Modulation in selectivity and allosteric properties of small-molecule ligands for CC-chemokine receptors.EBI J Med Chem 55: 8164-77 (2012) University of Copenhagen 2D 3D TSV
22957834 8 Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin D nuclear receptor.EBI J Med Chem 55: 8440-9 (2012) INSERM 2D 3D TSV
22957803 156 2-(3-fluoro-4-methylsulfonylaminophenyl)propanamides as potent transient receptor potential vanilloid 1 (TRPV1) antagonists: structure-activity relationships of 2-amino derivatives in the N-(6-trifluoromethylpyridin-3-ylmethyl) C-region.EBI J Med Chem 55: 8392-408 (2012) Seoul National University 2D 3D TSV
22957724 30 Synthesis and characterization of metal complexes of heterocyclic sulfonamide as carbonic anhydrase inhibitors.BDB J Enzyme Inhib Med Chem 28: 311-5 (2013) Dumlupinar University 2D 3D TSV
22957721 3 In vitro effects of cinnamic acid derivatives on protein tyrosine phosphatase 1B.BDB J Enzyme Inhib Med Chem 28: 1067-72 (2013) Chulalongkorn University 2D 3D TSV
22957720 5 Synthesis, biological evaluation and docking studies of new pyrrolo[2,3-d] pyrimidine derivatives as Src family-selective tyrosine kinase inhibitors.BDB J Enzyme Inhib Med Chem 28: 1080-7 (2013) Ankara University 2D 3D TSV
22954899 16 Novel interleukin-5 inhibitors based on hydroxyethylaminomethyl-4H-chromen-4-one scaffold.EBI Bioorg Med Chem 20: 5757-62 (2012) Chungnam National University 2D 3D TSV
22954736 2 Melanin concentrating hormone receptor 1 (MCHR1) antagonists-Still a viable approach for obesity treatment?EBI Bioorg Med Chem Lett 22: 6039-47 (2012) LEO Pharma 2D 3D TSV
22954387 8 Small molecule inhibitors of Bacillus anthracis protective antigen proteolytic activation and oligomerization.EBI J Med Chem 55: 7998-8006 (2012) National Institute of Allergy and Infectious Diseases 2D 3D TSV
22954357 29 Structure-based design of highly selectiveß-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure.EBI J Med Chem 55: 9195-207 (2012) Purdue University 2D 3D TSV
22951255 12 A sulfoximine-based inhibitor of human asparagine synthetase kills L-asparaginase-resistant leukemia cells.EBI Bioorg Med Chem 20: 5915-27 (2012) Kyoto University 2D 3D TSV
22951114 16 A frozen analogue approach to aminopyridinylimidazoles leading to novel and promising p38 MAP kinase inhibitors.EBI J Med Chem 55: 8429-39 (2012) University of Tuebingen 2D 3D TSV
22951074 11 Novel aromatase inhibitors by structure-guided design.EBI J Med Chem 55: 8464-76 (2012) State University of New York Upstate Medical University 2D 3D TSV
22950983 81 Selective and potent urea inhibitors of cryptosporidium parvum inosine 5'-monophosphate dehydrogenase.EBI J Med Chem 55: 7759-71 (2012) Brandeis University 2D 3D TSV
22950366 6 Thrombin inhibitors from the freshwater cyanobacterium Anabaena compacta.EBI J Nat Prod 75: 1546-52 (2012) Hokkaido University 2D 3D TSV
22949627 3 Reversible disulfide formation of the glutamate carboxypeptidase II inhibitor E2072 results in prolonged systemic exposures in vivo.EBI Drug Metab Dispos 40: 2315-23 (2012) Johns Hopkins School of Medicine 2D 3D TSV
22946614 9 The design and identification of brain penetrant inhibitors of phosphoinositide 3-kinasea.EBI J Med Chem 55: 8007-20 (2012) Genentech 2D 3D TSV
22946585 19 Structure-based selectivity optimization of piperidine-pteridine derivatives as potent Leishmania pteridine reductase inhibitors.EBI J Med Chem 55: 8318-29 (2012) Universita` degli Studi di Sassari 2D 3D TSV
22944772 15 Discovery of N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine derivatives as novel CK1 inhibitors using common-feature pharmacophore model based virtual screening and hit-to-lead optimization.EBI Eur J Med Chem 56: 30-38 (2012) TBA 2D 3D TSV
22944335 43 O-Hydroxyl- or o-amino benzylamine-tacrine hybrids: multifunctional biometals chelators, antioxidants, and inhibitors of cholinesterase activity and amyloid-ß aggregation.EBI Bioorg Med Chem 20: 5884-92 (2012) Sun Yat-sen University 2D 3D TSV
22944334 9 Synthesis and evaluation of novel heteroaromatic substrates of GABA aminotransferase.EBI Bioorg Med Chem 20: 5763-73 (2012) Northwestern University 2D 3D TSV
22944118 27 Imidazopyridazinones as novel PDE7 inhibitors: SAR and in vivo studies in Parkinson's disease model.EBI Bioorg Med Chem Lett 22: 6286-91 (2012) Glenmark Pharmaceuticals Limited 2D 3D TSV
22944117 3 Ago-allosteric modulators of human glucagon-like peptide 2 receptor.EBI Bioorg Med Chem Lett 22: 6126-35 (2012) Eisai Co., Ltd. 2D 3D TSV
22942319 16 Metabolism and pharmacokinetics of JM6 in mice: JM6 is not a prodrug for Ro-61-8048.EBI Drug Metab Dispos 40: 2297-306 (2012) CHDI Management/CHDI Foundation 2D 3D TSV
22940704 23 Structure-activity relationship and antitumor activity of thio-benzodiazepines as p53-MDM2 protein-protein interaction inhibitors.EBI Eur J Med Chem 56: 10-16 (2012) TBA 2D 3D TSV
22940448 8 Rhododendric acid A, a new ursane-type PTP1B inhibitor from the endangered plant Rhododendron brachycarpum G. Don.EBI Bioorg Med Chem Lett 22: 6116-9 (2012) Yeungnam University 2D 3D TSV
22939697 4 Synthesis, radiolabeling and initial in vivo evaluation of [(11)C]KSM-01 for imaging PPAR-a receptors.EBI Bioorg Med Chem Lett 22: 6233-6 (2012) Washington University School of Medicine 2D 3D TSV
22939696 85 Phenethyl nicotinamides, a novel class of Na(V)1.7 channel blockers: structure and activity relationship.EBI Bioorg Med Chem Lett 22: 6108-15 (2012) AstraZeneca 2D 3D TSV
22939234 31 Potent and orally efficacious benzothiazole amides as TRPV1 antagonists.EBI Bioorg Med Chem Lett 22: 6205-11 (2012) AstraZeneca 2D 3D TSV
22939233 23 Benzimidazoles as benzamide replacements within cyclohexane-based CC chemokine receptor 2 (CCR2) antagonists.EBI Bioorg Med Chem Lett 22: 6181-4 (2012) Bristol-Myers Squibb Company 2D 3D TSV
22938786 86 Discovery of 3H-imidazo[4,5-c]quinolin-4(5H)-ones as potent and selective dipeptidyl peptidase IV (DPP-4) inhibitors.EBI Bioorg Med Chem 20: 5864-83 (2012) Dainippon Sumitomo Pharma Co., Ltd 2D 3D TSV
22938723 4 Oxygenation of monoenoic fatty acids by CYP175A1, an orphan cytochrome P450 from Thermus thermophilus HB27.BDB Biochemistry 51: 7880-90 (2012) Tata Institute of Fundamental Research 2D 3D TSV
22938049 29 Exploration of novel 3-substituted azetidine derivatives as triple reuptake inhibitors.EBI J Med Chem 55: 8188-92 (2012) Korea Institute of Science and Technology 2D 3D TSV
22938030 22 EC144 is a potent inhibitor of the heat shock protein 90.EBI J Med Chem 55: 7786-95 (2012) Biogen Idec Inc. 2D 3D TSV
22934600 1 Potent HGF/c-Met axis inhibitors from Eucalyptus globulus: the coupling of phloroglucinol and sesquiterpenoid is essential for the activity.EBI J Med Chem 55: 8183-7 (2012) Chinese Academy of Sciences 2D 3D TSV
22934575 124 Discovery and preclinical pharmacology of a selective ATP-competitive Akt inhibitor (GDC-0068) for the treatment of human tumors.EBI J Med Chem 55: 8110-27 (2012) Array BioPharma Inc. 2D 3D TSV
22934537 4 Plakilactones from the marine sponge Plakinastrella mamillaris. Discovery of a new class of marine ligands of peroxisome proliferator-activated receptor¿.EBI J Med Chem 55: 8303-17 (2012) Universit£ di Napoli Federico II 2D 3D TSV
22932317 4 Design of a hypoxia-activated prodrug inhibitor of O6-alkylguanine-DNA alkyltransferase.EBI Bioorg Med Chem Lett 22: 6242-7 (2012) Yale University 2D 3D TSV
22932316 8 Amide-based derivatives ofß-alanine hydroxamic acid as histone deacetylase inhibitors: attenuation of potency through resonance effects.EBI Bioorg Med Chem Lett 22: 6200-4 (2012) University of Sydney 2D 3D TSV
22932315 28 An investigation into the structure-activity relationships associated with the systematic modification of theß(2)-adrenoceptor agonist indacaterol.EBI Bioorg Med Chem Lett 22: 6280-5 (2012) Novartis Institutes for BioMedical Research 2D 3D TSV
22932313 9 Design and synthesis of diarylamines and diarylethers as cytotoxic antitumor agents.EBI Bioorg Med Chem Lett 22: 6224-8 (2012) Beijing Institute of Pharmacology& Toxicology 2D 3D TSV
22932312 4 2-Alkynoic fatty acids inhibit topoisomerase IB from Leishmania donovani.EBI Bioorg Med Chem Lett 22: 6185-9 (2012) University of Puerto Rico 2D 3D TSV
22931526 31 Benzodeazaoxaflavins as sirtuin inhibitors with antiproliferative properties in cancer stem cells.EBI J Med Chem 55: 8193-7 (2012) Sapienza Universit£ di Roma 2D 3D TSV
22931505 69 Chemokine receptor antagonists.EBI J Med Chem 55: 9363-92 (2012) National Heart and Lung Institute 2D 3D TSV
22930276 25 Predicting the drug interaction potential of AMG 853, a dual antagonist of the D-prostanoid and chemoattractant receptor-homologous molecule expressed on T helper 2 cells receptors.EBI Drug Metab Dispos 40: 2239-49 (2012) Amgen, Inc 2D 3D TSV
22929233 72 A focused sulfated glycoconjugate Ugi library for probing heparan sulfate-binding angiogenic growth factors.EBI Bioorg Med Chem Lett 22: 6190-4 (2012) The University of Queensland 2D 3D TSV
22929232 89 Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors.EBI Bioorg Med Chem Lett 22: 6212-7 (2012) Amgen Inc. 2D 3D TSV
22929231 3 Ethylenediamine diacetate (EDDA) mediated synthesis of aurones under ultrasound: their evaluation as inhibitors of SIRT1.EBI Bioorg Med Chem Lett 22: 6160-5 (2012) University of Hyderabad Campus 2D 3D TSV
22928967 12 Inhibition of hypoxia inducible factor-2 transcription: isolation of active modulators from marine sponges.EBI J Nat Prod 75: 1632-6 (2012) Frederick National Laboratory for Cancer Research 2D 3D TSV
22928944 12 Insights into the structural determinants required for high-affinity binding of chiral cyclopropane-containing ligands toa4ß2-nicotinic acetylcholine receptors: an integrated approach to behaviorally active nicotinic ligands.EBI J Med Chem 55: 8028-37 (2012) University of Illinois at Chicago 2D 3D TSV
22928914 104 Structure- and property-based design of aminooxazoline xanthenes as selective, orally efficacious, and CNS penetrable BACE inhibitors for the treatment of Alzheimer's disease.EBI J Med Chem 55: 9156-69 (2012) Amgen Inc. 2D 3D TSV
22928876 10 Pharmacophore-based virtual screening and biological evaluation of small molecule inhibitors for protein arginine methylation.EBI J Med Chem 55: 7978-87 (2012) Georgia State University 2D 3D TSV
22926225 200 The multiobjective based design, synthesis and evaluation of the arylsulfonamide/amide derivatives of aryloxyethyl- and arylthioethyl- piperidines and pyrrolidines as a novel class of potent 5-HT7 receptor antagonists.EBI Eur J Med Chem 56: 348-360 (2012) TBA 2D 3D TSV
22926069 28 Phenylalanine derivatives as GPR142 agonists for the treatment of type II diabetes.EBI Bioorg Med Chem Lett 22: 6218-23 (2012) Amgen Inc 2D 3D TSV
22926067 22 Antitrypanosomal and cysteine protease inhibitory activities of alkyldiamine cryptolepine derivatives.EBI Bioorg Med Chem Lett 22: 6256-60 (2012) University of Lisbon 2D 3D TSV
22924815 97 Design and synthesis ofß-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction ofß-amyloid peptides.EBI J Med Chem 55: 9346-61 (2012) AstraZeneca 2D 3D TSV
22924785 85 Synthesis and structure-activity relationship investigation of adenosine-containing inhibitors of histone methyltransferase DOT1L.EBI J Med Chem 55: 8066-74 (2012) Baylor College of Medicine 2D 3D TSV
22924757 16 Structure-activity relationships in human Toll-like receptor 8-active 2,3-diamino-furo[2,3-c]pyridines.EBI J Med Chem 55: 8137-51 (2012) University of Kansas 2D 3D TSV
22924734 87 Discovery of a novel class of exquisitely selective mesenchymal-epithelial transition factor (c-MET) protein kinase inhibitors and identification of the clinical candidate 2-(4-(1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol (PF-04217903) for the treatment ofEBI J Med Chem 55: 8091-109 (2012) Pfizer Inc. 2D 3D TSV
22924688 128 PI3Kd and PI3K¿ as targets for autoimmune and inflammatory diseases.EBI J Med Chem 55: 8559-81 (2012) Amgen Inc. 2D 3D TSV
22924434 4 Progress in the development and application of small molecule inhibitors of bromodomain-acetyl-lysine interactions.EBI J Med Chem 55: 9393-413 (2012) University of Oxford 2D 3D TSV
22924342 15 Potential use of selective and nonselective Pim kinase inhibitors for cancer therapy.EBI J Med Chem 55: 8199-208 (2012) Cylene Pharmaceuticals 2D 3D TSV
22924094 41 Metabotropic glutamate receptor 5 negative allosteric modulators as novel tools for in vivo investigation.EBI ACS Med Chem Lett 3: 544-549 (2012) TBA 2D 3D TSV
22921745 1 [¹8F]FE@SNAP-A new PET tracer for the melanin concentrating hormone receptor 1 (MCHR1): microfluidic and vessel-based approaches.EBI Bioorg Med Chem 20: 5936-40 (2012) Medical University of Vienna 2D 3D TSV
22921743 4 Discovery of structurally-diverse inhibitor scaffolds by high-throughput screening of a fragment library with dimethylarginine dimethylaminohydrolase.EBI Bioorg Med Chem 20: 5550-8 (2012) University of Texas 2D 3D TSV
22921279 2 Armeniaspiroles, a new class of antibacterials: Antibacterial activities and total synthesis of 5-chloro-Armeniaspirole A.EBI Bioorg Med Chem Lett 22: 6292-6 (2012) Sanofi Research& Development 2D 3D TSV
22921089 62 Structural sweet spot for A1 adenosine receptor activation by truncated (N)-methanocarba nucleosides: receptor docking and potent anticonvulsant activity.EBI J Med Chem 55: 8075-90 (2012) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
22921080 42 2-Substituted 4,5-dihydrothiazole-4-carboxylic acids are novel inhibitors of metallo-ß-lactamases.EBI Bioorg Med Chem Lett 22: 6229-32 (2012) Baylor College of Medicine 2D 3D TSV
22920150 35 An aromatic region to induce a switch between agonism and inverse agonism at the ghrelin receptor.EBI J Med Chem 55: 7437-49 (2012) Universit£t Leipzig 2D 3D TSV
22920039 9 Crystal structure of human aurora B in complex with INCENP and VX-680.EBI J Med Chem 55: 7841-8 (2012) University of Oxford 2D 3D TSV
22917520 45 Discovery of liver selective non-steroidal glucocorticoid receptor antagonist as novel antidiabetic agents.EBI Bioorg Med Chem Lett 22: 5857-62 (2012) Zydus Research Centre 2D 3D TSV
22917519 106 Inhibitor scaffold for the histone lysine demethylase KDM4C (JMJD2C).EBI Bioorg Med Chem Lett 22: 5811-3 (2012) University of Copenhagen 2D 3D TSV
22916727 18 Design and synthesis of indomethacin analogues that inhibit P-glycoprotein and/or multidrug resistant protein without COX inhibitory activity.EBI J Med Chem 55: 8152-63 (2012) Hokkaido University 2D 3D TSV
22916707 76 7-Alkyl-3-benzylcoumarins: a versatile scaffold for the development of potent and selective cannabinoid receptor agonists and antagonists.EBI J Med Chem 55: 7967-77 (2012) University of Bonn 2D 3D TSV
22913577 43 Pd-catalyzed direct C-H bond functionalization of spirocyclics1 ligands: generation of a pharmacophore model and analysis of the reverse binding mode by docking into a 3D homology model of thes1 receptor.EBI J Med Chem 55: 8047-65 (2012) Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster 2D 3D TSV
22913544 12 Bis(arylvinyl)pyrazines, -pyrimidines, and -pyridazines as imaging agents for tau fibrils andß-amyloid plaques in Alzheimer's disease models.EBI J Med Chem 55: 9170-80 (2012) Technische Universit£t Darmstadt 2D 3D TSV
22913487 4 Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases.EBI J Med Chem 55: 8021-7 (2012) Indiana University School of Medicine 2D 3D TSV
22910224 11 Discovery of pyrrolo[3,2-c]quinoline-4-one derivatives as novel hedgehog signaling inhibitors.EBI Bioorg Med Chem 20: 5496-506 (2012) Takeda Pharmaceutical Company Limited 2D 3D TSV
22910138 96 Carbonic anhydrase inhibitors. Regioselective synthesis of novel series 1-substituted 1,4-dihydro-4-oxo-3-pyridinesulfonamides and their inhibition of the human cytosolic isozymes I and II and transmembrane cancer-associated isozymes IX and XII.EBI Eur J Med Chem 56: 282-291 (2012) TBA 2D 3D TSV
22910137 1 Synthesis and identification of novel indolo[2,3-a]pyrimido[5,4-c]carbazoles as a new class of anti-cancer agents.EBI Eur J Med Chem 56: 292-300 (2012) TBA 2D 3D TSV
22910039 66 Identification of (R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide, ML277, as a novel, potent and selective K(v)7.1 (KCNQ1) potassium channel activator.EBI Bioorg Med Chem Lett 22: 5936-41 (2012) Vanderbilt University Medical Center 2D 3D TSV
22909088 6 Noncyclam tetraamines inhibit CXC chemokine receptor type 4 and target glioma-initiating cells.EBI J Med Chem 55: 7560-70 (2012) Universitat Ramon Llull 2D 3D TSV
22905713 9 Identification, synthesis, and biological evaluation of 6-[(6R)-2-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3(2H)-one (AS1940477), a potent p38 MAP kinase inhibitor.EBI J Med Chem 55: 7772-85 (2012) Astellas Pharma Inc. 2D 3D TSV
22904561 6 Cytochrome P450-mediated oxidative metabolism of abused synthetic cannabinoids found in K2/Spice: identification of novel cannabinoid receptor ligands.EBI Drug Metab Dispos 40: 2174-84 (2012) University of Arkansas for Medical Sciences 2D 3D TSV
22902659 4 Ras inhibition via direct Ras binding--is there a path forward?EBI Bioorg Med Chem Lett 22: 5766-76 (2012) Genentech 2D 3D TSV
22902658 31 Exploration of the structure-activity relationship of the diaryl anilide class of ligands for translocator protein--potential novel positron emitting tomography imaging agents.EBI Bioorg Med Chem Lett 22: 5795-800 (2012) GE Healthcare 2D 3D TSV
22902656 42 Novel triazines as potent and selective phosphodiesterase 10A inhibitors.EBI Bioorg Med Chem Lett 22: 5876-84 (2012) Pfizer Inc. 2D 3D TSV
22902653 99 Modulation of cofilin phosphorylation by inhibition of the Lim family kinases.EBI Bioorg Med Chem Lett 22: 5995-8 (2012) Bristol-Myers Squibb Research and Development 2D 3D TSV
22901900 92 Discovery and optimization of a series of liver X receptor antagonists.EBI Bioorg Med Chem Lett 22: 5966-70 (2012) Amgen Inc. 2D 3D TSV
22901899 15 Novel oxysterols activate the Hedgehog pathway and induce osteogenesis.EBI Bioorg Med Chem Lett 22: 5893-7 (2012) Fate Therapeutics 2D 3D TSV
22901672 15 UDP made a highly promising stable, potent, and selective P2Y6-receptor agonist upon introduction of a boranophosphate moiety.EBI Bioorg Med Chem 20: 5483-95 (2012) Bar-Ilan University 2D 3D TSV
22901671 43 Synthesis and pharmacological evaluation of indolinone derivatives as novel ghrelin receptor antagonists.EBI Bioorg Med Chem 20: 5623-36 (2012) Sanofi Research 2D 3D TSV
22901670 61 Synthesis, biological evaluation, and molecular docking of N-{3-[3-(9-methyl-9H-carbazol-3-yl)-acryloyl]-phenyl}-benzamide/amide derivatives as xanthine oxidase and tyrosinase inhibitors.EBI Bioorg Med Chem 20: 5649-57 (2012) Solapur University 2D 3D TSV
22901393 11 Biologically active ester derivatives as potent inhibitors of the soluble epoxide hydrolase.EBI Bioorg Med Chem Lett 22: 5889-92 (2012) University of California 2D 3D TSV
22901392 27 A novel aminopeptidase N inhibitor developed by virtual screening approach.EBI Bioorg Med Chem Lett 22: 5863-9 (2012) Shandong Academy of Sciences 2D 3D TSV
22901390 44 Synthesis and biological activity of pyridopyridazin-6-one p38a MAP kinase inhibitors. Part 2.EBI Bioorg Med Chem Lett 22: 5979-83 (2012) Merck Research Laboratories 2D 3D TSV
22901389 28 Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11ß-hydroxysteroid dehydrogenase type I.EBI Bioorg Med Chem Lett 22: 5909-14 (2012) Merck-Serono S.A. 2D 3D TSV
22901388 76 Inhibition ofa-class cytosolic human carbonic anhydrases I, II, IX and XII, andß-class fungal enzymes by carboxylic acids and their derivatives: new isoform-I selective nanomolar inhibitors.EBI Bioorg Med Chem Lett 22: 5801-6 (2012) Universit£ di Sassari 2D 3D TSV
22901387 18 Discovery of 6-substituted 4-anilinoquinazolines with dioxygenated rings as novel EGFR tyrosine kinase inhibitors.EBI Bioorg Med Chem Lett 22: 5870-5 (2012) Nanjing University 2D 3D TSV
22901310 18 Structure activity relationship studies of natural product chemokine receptor CCR5 antagonist anibamine toward the development of novel anti prostate cancer agents.EBI Eur J Med Chem 55: 395-408 (2012) Virginia Commonwealth University 2D 3D TSV
22901043 9 Probing the peripheral site of human butyrylcholinesterase.BDB Biochemistry 51: 7046-53 (2012) Dalhousie University 2D 3D TSV
22898529 58 Discovery of 1-(ß-amino substituted-ß-alanyl)-N,N-dimethylindoline-2-carboxamides as novel nonpeptide antagonists of nociceptin/orphanin FQ receptor: efficient design, synthesis, and structure-activity relationship studies.EBI Eur J Med Chem 55: 228-42 (2012) Pfizer Inc. 2D 3D TSV
22898254 9 Discovery of the investigational drug TAK-441, a pyrrolo[3,2-c]pyridine derivative, as a highly potent and orally active hedgehog signaling inhibitor: modification of the core skeleton for improved solubility.EBI Bioorg Med Chem 20: 5507-17 (2012) Takeda Pharmaceutical Company Limited 2D 3D TSV
22897946 34 N-Benzoyl anthranilic acid derivatives as selective inhibitors of aldo-keto reductase AKR1C3.EBI Bioorg Med Chem Lett 22: 5948-51 (2012) University of Ljubljana 2D 3D TSV
22897611 2 Discovery of diarylhydantoins as new selective androgen receptor modulators.EBI J Med Chem 55: 8225-35 (2012) GALAPAGOS, Parc Biocitech 2D 3D TSV
22897589 100 Selective class I phosphoinositide 3-kinase inhibitors: optimization of a series of pyridyltriazines leading to the identification of a clinical candidate, AMG 511.EBI J Med Chem 55: 7796-816 (2012) Amgen Inc. 2D 3D TSV
22897496 69 Targeting the hinge glycine flip and the activation loop: novel approach to potent p38a inhibitors.EBI J Med Chem 55: 7862-74 (2012) Eberhard-Karls-University T£bingen 2D 3D TSV
22894757 69 Discovery of highly selective and orally active lysophosphatidic acid receptor-1 antagonists with potent activity on human lung fibroblasts.EBI J Med Chem 55: 7920-39 (2012) Hoffmann-La Roche 2D 3D TSV
22894736 99 Carbamoylphosphonates control tumor cell proliferation and dissemination by simultaneously inhibiting carbonic anhydrase IX and matrix metalloproteinase-2. Toward nontoxic chemotherapy targeting tumor microenvironment.EBI J Med Chem 55: 7875-82 (2012) The Hebrew University of Jerusalem 2D 3D TSV
22894131 4 Water mediated ligand functional group cooperativity: the contribution of a methyl group to binding affinity is enhanced by a COO(-) group through changes in the structure and thermodynamics of the hydration waters of ligand-thermolysin complexes.EBI J Med Chem 55: 8283-302 (2012) The State University of New York 2D 3D TSV
22893598 12 A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.BDB Chembiochem 13: 2128-36 (2012) Moffitt Cancer Center and Research Institute 2D 3D TSV
22892213 168 Natural product coumarins that inhibit human carbonic anhydrases.EBI Bioorg Med Chem 21: 1539-43 (2013) Griffith University 2D 3D TSV
22892116 30 Discovery of tetrahydropyridopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.EBI Bioorg Med Chem Lett 22: 5903-8 (2012) Merck Research Laboratories 2D 3D TSV
22891752 18 Design, synthesis, and pharmacological evaluation of N-acylhydrazones and novel conformationally constrained compounds as selective and potent orally active phosphodiesterase-4 inhibitors.EBI J Med Chem 55: 7525-45 (2012) Universidade Federal do Rio de Janeiro 2D 3D TSV
22891675 46 Design and characterization of a selenium-containing inhibitor of activated thrombin-activatable fibrinolysis inhibitor (TAFIa), a zinc-containing metalloprotease.EBI J Med Chem 55: 7696-705 (2012) Showa Pharmaceutical University 2D 3D TSV
22891645 83 Discovery of highly potent and selective small molecule ADAMTS-5 inhibitors that inhibit human cartilage degradation via encoded library technology (ELT).EBI J Med Chem 55: 7061-79 (2012) GlaxoSmithKline 2D 3D TSV
22889803 19 Synthesis and structure-activity relationship of 4-(1,3-benzothiazol-2-yl)-thiophene-2-sulfonamides as cyclin-dependent kinase 5 (cdk5)/p25 inhibitors.EBI Bioorg Med Chem Lett 22: 5919-23 (2012) AstraZeneca 2D 3D TSV
22889562 3 Synthesis, cytotoxicity of new 4-arylidene curcumin analogues and their multi-functions in inhibition of both NF-¿B and Akt signalling.EBI Eur J Med Chem 55: 346-57 (2012) Sun Yat-sen University 2D 3D TSV
22889560 16 The discovery of new potent non-peptide Angiotensin II AT1 receptor blockers: a concise synthesis, molecular docking studies and biological evaluation of N-substituted 5-butylimidazole derivatives.EBI Eur J Med Chem 55: 358-74 (2012) University of Patras 2D 3D TSV
22889387 2 Synthesis and biological evaluation of 2-amino-3-(4-chlorobenzoyl)-4-[(4-arylpiperazin-1-yl)methyl]-5-substituted-thiophenes. effect of the 5-modification on allosteric enhancer activity at the A1 adenosine receptor.EBI J Med Chem 55: 7719-35 (2012) Universit£ di Ferrara 2D 3D TSV
22889351 40 Discovery of tofogliflozin, a novel C-arylglucoside with an O-spiroketal ring system, as a highly selective sodium glucose cotransporter 2 (SGLT2) inhibitor for the treatment of type 2 diabetes.EBI J Med Chem 55: 7828-40 (2012) Chugai Pharmaceutical Co., Ltd. 2D 3D TSV
22889281 36 Solubility-driven optimization of phosphodiesterase-4 inhibitors leading to a clinical candidate.EBI J Med Chem 55: 7472-9 (2012) Novartis Institutes for Biomedical Research 2D 3D TSV
22884991 9 Antiplasmodial activities of 4-aminoquinoline-statine compounds.EBI Bioorg Med Chem Lett 22: 5915-8 (2012) Universit£ degli Studi di Milano 2D 3D TSV
22884989 42 Phosphodiesterase inhibitors. Part 4: design, synthesis and structure-activity relationships of dual PDE3/4-inhibitory fused bicyclic heteroaromatic-4,4-dimethylpyrazolones.EBI Bioorg Med Chem Lett 22: 5833-8 (2012) Kyorin Pharmaceutical Co., Ltd. 2D 3D TSV
22884988 49 Discovery and optimization of a novel series of GPR142 agonists for the treatment of type 2 diabetes mellitus.EBI Bioorg Med Chem Lett 22: 5942-7 (2012) Amgen Inc. 2D 3D TSV
22884355 31 Design, synthesis and structure-activity relationships of novel benzoxazolone derivatives as 18 kDa translocator protein (TSPO) ligands.EBI Bioorg Med Chem 20: 5568-82 (2012) Dainippon Sumitomo Pharma Co., Ltd 2D 3D TSV
22884354 36 Tanshinones as selective and slow-binding inhibitors for SARS-CoV cysteine proteases.EBI Bioorg Med Chem 20: 5928-35 (2012) Korea Research Institute of Bioscience and Biotechnology 2D 3D TSV
22884353 15 Design of potent bisphosphonate inhibitors of the human farnesyl pyrophosphate synthase via targeted interactions with the active site 'capping' phenyls.EBI Bioorg Med Chem 20: 5583-91 (2012) McGill University 2D 3D TSV
22883029 80 The alpha-carbonic anhydrase from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1 is highly susceptible to inhibition by sulfonamides.EBI Bioorg Med Chem 21: 1534-8 (2013) Universit£ degli Studi di Firenze 2D 3D TSV
22883026 34 Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors: 3. Evaluation of 5-amino-linked thiazolo[5,4-d]pyrimidine and thiazolo[5,4-b]pyridine derivatives.EBI Bioorg Med Chem 20: 5600-15 (2012) Takeda Pharmaceutical Company Limited 2D 3D TSV
22882897 7 Synthesis, in vitro Biological Evaluation and Molecular Docking Studies of Benzimidamides as Potential BACE1 Inhibitors.BDB Chem Biol Drug Des 80: 775-80 (2012) Peking University Health Science Center 2D 3D TSV
22882119 4 A new class of selective and potent 7-dehydrocholesterol reductase inhibitors.EBI J Med Chem 55: 7614-22 (2012) Martin-Luther-Universit£t Halle-Wittenberg 2D 3D TSV
22882079 26 Synthesis and evaluation of silanediols as highly selective uncompetitive inhibitors of human neutrophil elastase.EBI J Med Chem 55: 7900-8 (2012) Aarhus University 2D 3D TSV
22881866 57 Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library.EBI J Med Chem 55: 7417-24 (2012) University of Ljubljana 2D 3D TSV
22877871 3 Synthesis and biological evaluation of tyrosine modified analogues of thea4ß7 integrin inhibitor biotin-R8ERY.EBI Bioorg Med Chem 20: 5139-49 (2012) University of Auckland 2D 3D TSV
22877633 28 Highly potent aminopyridines as Syk kinase inhibitors.EBI Bioorg Med Chem Lett 22: 5419-23 (2012) Rhône-Poulenc Rorer 2D 3D TSV
22877632 49 Design of inhibitors of Helicobacter pylori glutamate racemase as selective antibacterial agents: incorporation of imidazoles onto a core pyrazolopyrimidinedione scaffold to improve bioavailabilty.EBI Bioorg Med Chem Lett 22: 5600-7 (2012) AstraZeneca 2D 3D TSV
22877630 46 Synthesis and structure-activity relationship of (1-halo-2-naphthyl) carbamate-based inhibitors of KIAA1363 (NCEH1/AADACL1).EBI Bioorg Med Chem Lett 22: 5748-51 (2012) ActivX Biosciences, Inc. 2D 3D TSV
22877629 42 2-Phenylamino-6-cyano-1H-benzimidazole-based isoform selective casein kinase 1 gamma (CK1¿) inhibitors.EBI Bioorg Med Chem Lett 22: 5392-5 (2012) Amgen Inc. 2D 3D TSV
22877245 6 Bioisosteric transformations and permutations in the triazolopyrimidine scaffold to identify the minimum pharmacophore required for inhibitory activity against Plasmodium falciparum dihydroorotate dehydrogenase.EBI J Med Chem 55: 7425-36 (2012) University of Washington 2D 3D TSV
22877157 356 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic Acids: highly potent and selective inhibitors of the type 5 17-ß-hydroxysteroid dehydrogenase AKR1C3.EBI J Med Chem 55: 7746-58 (2012) University of Auckland 2D 3D TSV
22877085 33 Potent and highly selective benzimidazole inhibitors of PI3-kinase delta.EBI J Med Chem 55: 7686-95 (2012) Genentech 2D 3D TSV
22876979 2 Low molecular weight amidoximes that act as potent inhibitors of lysine-specific demethylase 1.EBI J Med Chem 55: 7378-91 (2012) Wayne State University 2D 3D TSV
22876881 72 Discovery and in vivo evaluation of dual PI3Kß/d inhibitors.EBI J Med Chem 55: 7667-85 (2012) Amgen Inc. 2D 3D TSV
22873824 4 Halicloic acids A and B isolated from the marine sponge Haliclona sp. collected in the Philippines inhibit indoleamine 2,3-dioxygenase.EBI J Nat Prod 75: 1451-8 (2012) University of British Columbia 2D 3D TSV
22873709 45 Design, synthesis, and biological evaluation of novel transrepression-selective liver X receptor (LXR) ligands with 5,11-dihydro-5-methyl-11-methylene-6H-dibenz[b,e]azepin-6-one skeleton.EBI J Med Chem 55: 7360-77 (2012) The University of Tokyo 2D 3D TSV
22873688 10 Identification of a promising drug candidate for the treatment of type 2 diabetes based on a P2Y(1) receptor agonist.EBI J Med Chem 55: 7623-35 (2012) Bar-Ilan University 2D 3D TSV
22871582 29 Design, synthesis, and structure-activity relationships of a series of 2-Ar-8-methyl-5-alkylaminoquinolines as novel CRF1 receptor antagonists.EBI Bioorg Med Chem Lett 22: 5372-8 (2012) Eisai Co., Ltd 2D 3D TSV
22871580 6 Near-infrared fluorescent divalent RGD ligand for integrinavß3-targeted optical imaging.EBI Bioorg Med Chem Lett 22: 5405-9 (2012) Washington University School of Medicine 2D 3D TSV
22871578 44 High-affinity and selective dopamine D3 receptor full agonists.EBI Bioorg Med Chem Lett 22: 5612-7 (2012) University of Michigan 2D 3D TSV
22871134 34 Design, synthesis and evaluation of new thiazole-piperazines as acetylcholinesterase inhibitors.BDB J Enzyme Inhib Med Chem 28: 1040-7 (2013) Anadolu University 2D 3D TSV
22868229 2 A fluorescent reporter of ATP binding-competent receptor kinases.EBI Bioorg Med Chem Lett 22: 5532-5 (2012) University of Miami 2D 3D TSV
22868228 57 N-1-Alkyl-2-oxo-2-aryl amides as novel antagonists of the TRPA1 receptor.EBI Bioorg Med Chem Lett 22: 5485-92 (2012) AstraZeneca 2D 3D TSV
22867529 14 Synthesis, characterization, screening and docking analysis of 4-anilinoquinazoline derivatives as tyrosine kinase inhibitors.EBI Eur J Med Chem 61: 84-94 (2013) Chinese Academy of Sciences 2D 3D TSV
22867097 1 Inhibition of human topoisomerases I and II by simocyclinone D8.EBI J Nat Prod 75: 1485-9 (2012) University of Minnesota Medical School 2D 3D TSV
22866979 19 Mineralocorticoid receptor antagonists for the treatment of hypertension and diabetic nephropathy.EBI J Med Chem 55: 7957-66 (2012) Pfizer Inc. 2D 3D TSV
22864521 25 Synthesis and evaluation of oxovanadium(IV) complexes of Schiff-base condensates from 5-substituted-2-hydroxybenzaldehyde and 2-substituted-benzenamine as selective inhibitors of protein tyrosine phosphatase 1B.BDB Dalton Trans 41: 11116-24 (2012) Shanxi University 2D 3D TSV
22863529 31 Discovery of novel 2-aminopyridine-3-carboxamides as c-Met kinase inhibitors.EBI Bioorg Med Chem 20: 5169-80 (2012) Chinese Academy of Sciences 2D 3D TSV
22863527 2 C-N bond formation under Cu-catalysis: synthesis and in vitro evaluation of N-aryl substituted thieno[2,3-d]pyrimidin-4(3H)-ones against chorismate mutase.EBI Bioorg Med Chem 20: 5127-38 (2012) University of Hyderabad Campus 2D 3D TSV
22863525 36 Design, synthesis and evaluation of the inhibitory selectivity of novel trans-resveratrol analogues on human recombinant CYP1A1, CYP1A2 and CYP1B1.EBI Bioorg Med Chem 20: 5117-26 (2012) Poznan University of Medical Sciences 2D 3D TSV
22863204 17 Structure-based design, synthesis, and biological evaluation of dihydroquinazoline-derived potentß-secretase inhibitors.EBI Bioorg Med Chem Lett 22: 5460-5 (2012) Purdue University 2D 3D TSV
22863203 1 GSK2578215A; a potent and highly selective 2-arylmethyloxy-5-substitutent-N-arylbenzamide LRRK2 kinase inhibitor.EBI Bioorg Med Chem Lett 22: 5625-9 (2012) GlaxoSmithKline Pharmaceuticals R&D 2D 3D TSV
22863202 94 Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway.EBI Bioorg Med Chem Lett 22: 5445-50 (2012) Novartis Institutes for Biomedical Research 2D 3D TSV
22862294 118 The discovery of N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide (Macitentan), an orally active, potent dual endothelin receptor antagonist.EBI J Med Chem 55: 7849-61 (2012) Actelion Pharmaceuticals Ltd. 2D 3D TSV
22861813 42 Novelß-amino acid derivatives as inhibitors of cathepsin A.EBI J Med Chem 55: 7636-49 (2012) Sanofi-Aventis Deutschland GmbH 2D 3D TSV
22861193 60 Selective dual inhibitors of CYP19 and CYP11B2: targeting cardiovascular diseases hiding in the shadow of breast cancer.EBI J Med Chem 55: 7080-9 (2012) Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) 2D 3D TSV
22858142 121 Isosteric replacements for benzothiazoles and optimisation to potent Cathepsin K inhibitors free from hERG channel inhibition.EBI Bioorg Med Chem Lett 22: 5563-8 (2012) AstraZeneca 2D 3D TSV
22858141 113 Discovery of triazolopyrimidine-based PDE8B inhibitors: exceptionally ligand-efficient and lipophilic ligand-efficient compounds for the treatment of diabetes.EBI Bioorg Med Chem Lett 22: 5721-6 (2012) Pfizer Inc. 2D 3D TSV
22858099 52 Discovery of potent and selective rhodanine type IKKß inhibitors by hit-to-lead strategy.EBI Bioorg Med Chem Lett 22: 5668-74 (2012) Korea University 2D 3D TSV
22858098 1 Identification of a novel serum and glucocorticoid regulated kinase-1 (SGK1) ligand from virtual screening.EBI Bioorg Med Chem Lett 22: 5675-8 (2012) Northeast Ohio Medical University 2D 3D TSV
22858096 12 The development of first Staphylococcus aureus SplB protease inhibitors: phosphonic analogues of glutamine.EBI Bioorg Med Chem Lett 22: 5574-8 (2012) Wroclaw University of Technology 2D 3D TSV
22854677 32 New cytosine derivatives as inhibitors of DNA methylation.EBI Eur J Med Chem 55: 243-54 (2012) Polish Academy of Sciences 2D 3D TSV
22854195 17 Transition state analogue inhibitors of human methylthioadenosine phosphorylase and bacterial methylthioadenosine/S-adenosylhomocysteine nucleosidase incorporating acyclic ribooxacarbenium ion mimics.EBI Bioorg Med Chem 20: 5181-7 (2012) Industrial Research Limited 2D 3D TSV
22853998 164 Design, synthesis and identification of novel benzimidazole derivatives as highly potent NPY Y5 receptor antagonists with attractive in vitro ADME profiles.EBI Bioorg Med Chem Lett 22: 5498-502 (2012) Shionogi& Co., Ltd. 2D 3D TSV
22853997 3 Orally available pyridinylpyrimidine derivatives as novel RANKL-induced osteoclastogenesis inhibitors.EBI Bioorg Med Chem Lett 22: 5681-4 (2012) Astellas Pharma Inc. 2D 3D TSV
22853995 57 4-Substituted boro-proline dipeptides: synthesis, characterization, and dipeptidyl peptidase IV, 8, and 9 activities.EBI Bioorg Med Chem Lett 22: 5536-40 (2012) Tufts University School of Medicine 2D 3D TSV
22853993 18 A combined targeted/phenotypic approach for the identification of new antiangiogenics agents active on a zebrafish model: from in silico screening to cyclodextrin formulation.EBI Bioorg Med Chem Lett 22: 5579-83 (2012) University of Siena 2D 3D TSV
22853801 7 New positron emission tomography (PET) radioligand for imagings-1 receptors in living subjects.EBI J Med Chem 55: 8272-82 (2012) Stanford University 2D 3D TSV
22850212 30 Selected chromone derivatives as inhibitors of monoamine oxidase.EBI Bioorg Med Chem Lett 22: 5480-4 (2012) North-West University 2D 3D TSV
22850210 20 Exploration of ring size in a series of cyclic vicinal diamines withs1 receptor affinity.EBI Bioorg Med Chem Lett 22: 5493-7 (2012) The University of Sydney 2D 3D TSV
22850208 60 Dipeptidyl peptidase-4 inhibitor withß-amino amide scaffold: synthesis, SAR and biological evaluation.EBI Bioorg Med Chem Lett 22: 5545-9 (2012) Dong-A Pharm. Co., Ltd 2D 3D TSV
22849725 28 Discovery of the first thumb pocket 1 NS5B polymerase inhibitor (BILB 1941) with demonstrated antiviral activity in patients chronically infected with genotype 1 hepatitis C virus (HCV).EBI J Med Chem 55: 7650-66 (2012) Boehringer Ingelheim (Canada) Ltd. 2D 3D TSV
22849615 2 Synthesis and study of 2-(pyrrolesulfonylmethyl)-N-arylimines: a new class of inhibitors for human glutathione transferase A1-1.EBI J Med Chem 55: 6802-13 (2012) Agricultural University of Athens 2D 3D TSV
22846798 48 Chemoenzymatic synthesis and evaluation of 3-azabicyclo[3.2.0]heptane derivatives as dopaminergic ligands.EBI Eur J Med Chem 55: 255-61 (2012) University of Tartu 2D 3D TSV
22845053 100 Structure-functional selectivity relationship studies ofß-arrestin-biased dopamine D2 receptor agonists.EBI J Med Chem 55: 7141-53 (2012) University of North Carolina at Chapel Hill 2D 3D TSV
22844551 8 Inhibitors for Bacterial Cell-Wall Recycling.EBI ACS Med Chem Lett 3: 238-242 (2012) TBA 2D 3D TSV
22841436 51 Novel 2-methoxyacylhydrazones as potent, selective PDE10A inhibitors with activity in animal models of schizophrenia.EBI Bioorg Med Chem Lett 22: 5595-9 (2012) Omeros Corp. 2D 3D TSV
22840775 7 Identification of exosite-targeting inhibitors of anthrax lethal factor by high-throughput screening.BDB Chem Biol 19: 875-82 (2012) Yale University School of Medicine 2D 3D TSV
22840695 52 Discovery of a potent, orally bioavailable and highly selective human neuronal nitric oxide synthase (nNOS) inhibitor, N-(1-(piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide as a pre-clinical development candidate for the treatment of migraine.EBI Eur J Med Chem 55: 94-107 (2012) NeurAxon Inc. 2D 3D TSV
22837811 12 Discovery of Imidazoquinolines with Toll-Like Receptor 7/8 Independent Cytokine Induction.EBI ACS Med Chem Lett 3: 501-504 (2012) TBA 2D 3D TSV
22836190 8 Discovery and biological evaluation of novel 4-amino-2-phenylpyrimidine derivatives as potent and orally active GPR119 agonists.EBI Bioorg Med Chem 20: 5235-46 (2012) Astellas Pharma Inc. 2D 3D TSV
22835870 29 Modulation of DNA repair by pharmacological inhibitors of the PIKK protein kinase family.EBI Bioorg Med Chem Lett 22: 5352-9 (2012) AstraZeneca 2D 3D TSV
22835719 3 Identification of a sirtuin 3 inhibitor that displays selectivity over sirtuin 1 and 2.EBI Eur J Med Chem 55: 58-66 (2012) Universit£ degli Studi del Piemonte Orientale A. Avogadro 2D 3D TSV
22834902 30 Discovery of a novel noniminosugar acida glucosidase chaperone series.EBI J Med Chem 55: 7546-59 (2012) National Center for Advancing Translational Sciences 2D 3D TSV
22834877 119 Current landscape of phosphodiesterase 10A (PDE10A) inhibition.EBI J Med Chem 55: 7299-331 (2012) Pfizer Inc. 2D 3D TSV
22832322 40 Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold.EBI Bioorg Med Chem Lett 22: 5714-20 (2012) Amgen Inc. 2D 3D TSV
22832319 4 Synthesis and biological evaluation of novel oxindole derivatives for imaging neurofibrillary tangles in Alzheimer's disease.EBI Bioorg Med Chem Lett 22: 5700-3 (2012) Kyoto University 2D 3D TSV
22832315 85 Structure and activity relationship in the (S)-N-chroman-3-ylcarboxamide series of voltage-gated sodium channel blockers.EBI Bioorg Med Chem Lett 22: 5618-24 (2012) AstraZeneca 2D 3D TSV
22832311 75 N-Aryl pyrrolidinonyl oxadiazoles as potent mGluR5 positive allosteric modulators.EBI Bioorg Med Chem Lett 22: 5658-62 (2012) Lundbeck Research USA, Inc. 2D 3D TSV
22831803 9 New hypotheses for the binding mode of 4- and 7-substituted indazoles in the active site of neuronal nitric oxide synthase.EBI Bioorg Med Chem 20: 5296-304 (2012) Universit£ de Caen Basse-Normandie 2D 3D TSV
22831801 8 Virtual screening leads to the discovery of novel non-nucleotide P2Y1 receptor antagonists.EBI Bioorg Med Chem 20: 5254-61 (2012) National Institutes of Health 2D 3D TSV
22831800 32 Synthesis of phenserine analogues and evaluation of their cholinesterase inhibitory activities.EBI Bioorg Med Chem 20: 4901-14 (2012) Meiji Pharmaceutical University 2D 3D TSV
22831799 22 Syntheses and in vitro evaluation of decalinvesamicol analogues as potential imaging probes for vesicular acetylcholine transporter (VAChT).EBI Bioorg Med Chem 20: 4936-41 (2012) Kanazawa University 2D 3D TSV
22827615 2 Stabilization and structural alteration of the G-quadruplex DNA made from the human telomeric repeat mediated by Tröger's base based novel benzimidazole derivatives.EBI J Med Chem 55: 7460-71 (2012) India Institute of Science 2D 3D TSV
22827572 67 Discovery of 7-methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a potent and selective first-in-class inhibitor of protein kinase R (PKR)-like endoplasmic reticulum kinase (PERK).EBI J Med Chem 55: 7193-207 (2012) GlaxoSmithKline Research and Development 2D 3D TSV
22827545 11 Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data.EBI J Med Chem 55: 7010-20 (2012) Leiden/Amsterdam Center for Drug Research 2D 3D TSV
22824762 39 Fused bicyclic heteroarylpiperazine-substituted L-prolylthiazolidines as highly potent DPP-4 inhibitors lacking the electrophilic nitrile group.EBI Bioorg Med Chem 20: 5033-41 (2012) Mitsubishi Tanabe Pharma Corporation 2D 3D TSV
22823910 2 Discovery of ligands for ADP-ribosyltransferases via docking-based virtual screening.EBI J Med Chem 55: 7706-18 (2012) Ume£ University 2D 3D TSV
22822714 6 Synthesis and evaluation of novela-fluorinated (E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-enone-O-methyl oxime (ABP688) derivatives as metabotropic glutamate receptor subtype 5 PET radiotracers.EBI J Med Chem 55: 7154-62 (2012) Institute of Technology (ETH) Zurich 2D 3D TSV
22822035 10 Mechanistic studies on the absorption and disposition of scutellarin in humans: selective OATP2B1-mediated hepatic uptake is a likely key determinant for its unique pharmacokinetic characteristics.EBI Drug Metab Dispos 40: 2009-20 (2012) Chinese Academy of Sciences 2D 3D TSV
22819942 2 Synthesis of benzo-annulated tryptanthrins and their biological properties.EBI Bioorg Med Chem 20: 4962-7 (2012) Yeungnam University 2D 3D TSV
22819766 173 SAR studies around a series of triazolopyridines as potent and selective PI3K¿ inhibitors.EBI Bioorg Med Chem Lett 22: 5257-63 (2012) Cellzome Ltd 2D 3D TSV
22819764 35 Rapid identification of ETP-46992, orally bioavailable PI3K inhibitor, selective versus mTOR.EBI Bioorg Med Chem Lett 22: 5208-14 (2012) Spanish National Cancer Research Centre 2D 3D TSV
22819505 46 Discovery and characterization of novel allosteric FAK inhibitors.EBI Eur J Med Chem 61: 49-60 (2013) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
22818971 3 (+)-Pinoresinol is a putative hypoglycemic agent in defatted sesame (Sesamum indicum) seeds though inhibitinga-glucosidase.EBI Bioorg Med Chem Lett 22: 5215-7 (2012) Chulalongkorn University 2D 3D TSV
22818849 36 Synthesis, design and biological evaluation of novel highly potent tacrine congeners for the treatment of Alzheimer's disease.EBI Eur J Med Chem 55: 23-31 (2012) P. J. Safarik University 2D 3D TSV
22818848 29 Novel oxazolo[4,5-g]quinazolin-2(1H)-ones: dual inhibitors of EGFR and Src protein tyrosine kinases.EBI Eur J Med Chem 55: 39-48 (2012) China Pharmaceutical University 2D 3D TSV
22818040 26 Synthesis and biological evaluation of novel C-indolylxylosides as sodium-dependent glucose co-transporter 2 inhibitors.EBI Eur J Med Chem 55: 32-8 (2012) National Health Research Institutes 2D 3D TSV
22817559 4 Metaproterenol, isoproterenol, and their bisdimethylcarbamate derivatives as human cholinesterase inhibitors.EBI J Med Chem 55: 6716-23 (2012) Institute for Medical Research and Occupational Health 2D 3D TSV
22815313 10 Acetylenic linkers in lead compounds: a study of the stability of the propargyl-linked antifolates.EBI Drug Metab Dispos 40: 2002-8 (2012) University of Connecticut 2D 3D TSV
22814212 10 Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV.EBI Bioorg Med Chem Lett 22: 5150-6 (2012) AstraZeneca 2D 3D TSV
22813531 141 Discovery of a Plasmodium falciparum glucose-6-phosphate dehydrogenase 6-phosphogluconolactonase inhibitor (R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide (ML276) that reduces parasite growth in vitro.EBI J Med Chem 55: 7262-72 (2012) University of California 2D 3D TSV
22809559 31 Synthesis and biological evaluation of analogs of the marine alkaloids granulatimide and isogranulatimide.EBI Eur J Med Chem 54: 626-36 (2012) Universit£ Paul Sabatier 2D 3D TSV
22809456 2 Discovery of piragliatin--first glucokinase activator studied in type 2 diabetic patients.EBI J Med Chem 55: 7021-36 (2012) Hoffmann-La Roche Inc. 2D 3D TSV
22809299 4 A straightforward approach for engineering efficacy and selectivity at GPCRs.EBI J Med Chem 55: 6687-8 (2012) Universit£ degli Studi di Siena 2D 3D TSV
22809106 4 Synthesis, inhibitory activity and molecular docking studies of two Cu(II) complexes against Helicobacter pylori urease.BDB J Enzyme Inhib Med Chem 27: 528-32 (2012) Wuhan Textile University 2D 3D TSV
22808911 18 Conformation-specific effects of Raf kinase inhibitors.EBI J Med Chem 55: 7332-41 (2012) Takeda California 2D 3D TSV
22803959 196 Identification of a potent sodium hydrogen exchanger isoform 1 (NHE1) inhibitor with a suitable profile for chronic dosing and demonstrated cardioprotective effects in a preclinical model of myocardial infarction in the rat.EBI J Med Chem 55: 7114-40 (2012) Boehringer Ingelheim Pharmaceuticals 2D 3D TSV
22803810 79 Development of o-chlorophenyl substituted pyrimidines as exceptionally potent aurora kinase inhibitors.BDB J Med Chem 55: 7392-416 (2012) Moffitt Cancer Center 2D 3D TSV
22803662 7 Synthesis, antielastase, antioxidant and radical scavenging activities of 4-(aza substituted) methylene substituted dihydroxy coumarines.BDB J Enzyme Inhib Med Chem 28: 870-5 (2013) Giresun University 2D 3D TSV
22801646 49 4-Phenyl-7-azaindoles as potent, selective and bioavailable IKK2 inhibitors demonstrating good in vivo efficacy.EBI Bioorg Med Chem Lett 22: 5222-6 (2012) GlaxoSmithKline R&D 2D 3D TSV
22801643 6 Selective non-lipid modulator of LPA5 activity in human platelets.EBI Bioorg Med Chem Lett 22: 5239-43 (2012) Sanofi-Aventis Deutschland GmbH 2D 3D TSV
22801642 2 Discovery of 1-[4-(N-benzylamino)phenyl]-3-phenylurea derivatives as non-peptidic selective SUMO-sentrin specific protease (SENP)1 inhibitors.EBI Bioorg Med Chem Lett 22: 5169-73 (2012) Gakushuin University 2D 3D TSV
22800498 26 Rational design of a low molecular weight, stable, potent, and long-lasting GPR103 aza-ß3-pseudopeptide agonist.EBI J Med Chem 55: 7516-24 (2012) INSERM 2D 3D TSV
22796349 34 Rapid and efficient synthesis of a novel series of substituted aminobenzosuberone derivatives as potent, selective, non-peptidic neutral aminopeptidase inhibitors.EBI Bioorg Med Chem 20: 4942-53 (2012) Universit£ de Haute Alsace 2D 3D TSV
22796184 53 The SAR analysis of TRPV1 agonists with thea-methylated B-region.EBI Bioorg Med Chem Lett 22: 5227-31 (2012) Seoul National University 2D 3D TSV
22796182 7 Quinolylhydrazones as novel inhibitors of Plasmodium falciparum serine protease PfSUB1.EBI Bioorg Med Chem Lett 22: 5317-21 (2012) University of Siena 2D 3D TSV
22796181 51 C3-heteroaroyl cannabinoids as photolabeling ligands for the CB2 cannabinoid receptor.EBI Bioorg Med Chem Lett 22: 5322-5 (2012) University of Hawaii at Manoa 2D 3D TSV
22795900 3 Identification of new¿-hydroxybutenolides that preferentially inhibit the activity of mPGES-1.EBI Bioorg Med Chem 20: 5012-6 (2012) University of Salerno 2D 3D TSV
22795665 24 Synthesis, biological assessment, and molecular modeling of racemic 7-aryl-9,10,11,12-tetrahydro-7H-benzo[7,8]chromeno[2,3-b]quinolin-8-amines as potential drugs for the treatment of Alzheimer's disease.EBI Eur J Med Chem 54: 750-63 (2012) Universit£ de Sfax 2D 3D TSV
22795629 59 Benzoylbenzimidazole-based selective inhibitors targeting Cryptosporidium parvum and Toxoplasma gondii calcium-dependent protein kinase-1.EBI Bioorg Med Chem Lett 22: 5264-7 (2012) University of Washington 2D 3D TSV
22795332 66 Optimisation of imidazole compounds as selective TAAR1 agonists: discovery of RO5073012.EBI Bioorg Med Chem Lett 22: 5244-8 (2012) F. Hoffmann-La Roche Ltd 2D 3D TSV
22795331 51 Pyrimidinopyrimidine inhibitors of ketohexokinase: exploring the ring C2 group that interacts with Asp-27B in the ligand binding pocket.EBI Bioorg Med Chem Lett 22: 5326-9 (2012) Janssen Pharmaceutical Companies of Johnson& Johnson 2D 3D TSV
22793665 190 Discovery of 3-(5-chloro-2-furoyl)-3,7-diazabicyclo[3.3.0]octane (TC-6683, AZD1446), a novel highly selectivea4ß2 nicotinic acetylcholine receptor agonist for the treatment of cognitive disorders.EBI J Med Chem 55: 9181-94 (2012) Targacept, Inc. 2D 3D TSV
22793499 19 Shape-based reprofiling of FDA-approved drugs for the H1 histamine receptor.EBI J Med Chem 55: 7054-60 (2012) University of Oxford 2D 3D TSV
22793372 66 Discovery of a series of 2-phenyl-N-(2-(pyrrolidin-1-yl)phenyl)acetamides as novel molecular switches that modulate modes of K(v)7.2 (KCNQ2) channel pharmacology: identification of (S)-2-phenyl-N-(2-(pyrrolidin-1-yl)phenyl)butanamide (ML252) as a potent, brain penetrant K(v)7.2 channel inhibitor.EBI J Med Chem 55: 6975-9 (2012) Vanderbilt University Medical Center 2D 3D TSV
22793255 16 Evaluation of new scaffolds of myeloperoxidase inhibitors by rational design combined with high-throughput virtual screening.EBI J Med Chem 55: 7208-18 (2012) Universit£ Libre de Bruxelles 2D 3D TSV
22789708 15 Benzimidazole-2-one: a novel anchoring principle for antagonizing p53-Mdm2.EBI Bioorg Med Chem 21: 3982-95 (2013) University of Pittsburgh 2D 3D TSV
22789707 8 Anacardic acid derived salicylates are inhibitors or activators of lipoxygenases.EBI Bioorg Med Chem 20: 5027-32 (2012) Groningen Research Institute of Pharmacy 2D 3D TSV
22789706 38 Synthesis and in vitro evaluation ofa-synuclein ligands.EBI Bioorg Med Chem 20: 4625-34 (2012) Washington University School of Medicine 2D 3D TSV
22788964 2 Designing allosteric regulators of thrombin. Monosulfated benzofuran dimers selectively interact with Arg173 of exosite 2 to induce inhibition.EBI J Med Chem 55: 6888-97 (2012) Virginia Commonwealth University 2D 3D TSV
22788932 18 Identification and characterization of human apurinic/apyrimidinic endonuclease-1 inhibitors.BDB Biochemistry 51: 6246-59 (2012) University of Pittsburgh 2D 3D TSV
22788843 46 Novel imidazol-1-ylmethyl substituted 1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-ones as potent and selective CYP11B1 inhibitors for the treatment of Cushing's syndrome.EBI J Med Chem 55: 6629-33 (2012) Saarland University and Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) 2D 3D TSV
22784640 36 Discovery of ITX 4520: a highly potent orally bioavailable hepatitis C virus entry inhibitor.EBI Bioorg Med Chem Lett 22: 4955-61 (2012) iTherX Pharmaceuticals, Inc. 2D 3D TSV
22784008 100 Synthesis and biological evaluation of the 1-arylpyrazole class ofs(1) receptor antagonists: identification of 4-{2-[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy]ethyl}morpholine (S1RA, E-52862).EBI J Med Chem 55: 8211-24 (2012) Esteve 2D 3D TSV
22783984 4 Optimization of 4-aminoquinoline/clotrimazole-based hybrid antimalarials: further structure-activity relationships, in vivo studies, and preliminary toxicity profiling.EBI J Med Chem 55: 6948-67 (2012) Universit£ di Siena 2D 3D TSV
22781190 102 Synthesis and evaluation of aplysinopsin analogs as inhibitors of human monoamine oxidase A and B.EBI Bioorg Med Chem Lett 22: 4926-9 (2012) University of Mississippi 2D 3D TSV
22780961 3 Predicting new indications for approved drugs using a proteochemometric method.EBI J Med Chem 55: 6832-48 (2012) Georgetown University Medical Center 2D 3D TSV
22780914 35 Design and discovery of 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (PF-04447943), a selective brain penetrant PDE9A inhibitor for the treatment of cognitive disorders.EBI J Med Chem 55: 9045-54 (2012) Pfizer Inc. 2D 3D TSV
22779702 53 Discovery of potent inhibitors of human and mouse fatty acid amide hydrolases.EBI J Med Chem 55: 6898-915 (2012) Universit£ degli Studi di Siena 2D 3D TSV
22779424 31 Novel N-linked aminopiperidine inhibitors of bacterial topoisomerase type II with reduced pK(a): antibacterial agents with an improved safety profile.EBI J Med Chem 55: 6916-33 (2012) AstraZeneca 2D 3D TSV
22778800 24 Rational Drug Design Leading to the Identification of a Potent 5-HT(2C) Agonist Lacking 5-HT(2B) Activity.EBI ACS Med Chem Lett 2: 929-932 (2011) TBA 2D 3D TSV
22776417 7 Synthesis and biological evaluation of novel unsaturated carboxysteroids as human 5a-reductase inhibitors: a legitimate approach.EBI Eur J Med Chem 54: 728-39 (2012) Panjab University 2D 3D TSV
22775474 9 Geranylphenazinediol, an acetylcholinesterase inhibitor produced by a Streptomyces species.EBI J Nat Prod 75: 1400-4 (2012) Kieler Wirkstoff-Zentrum (KiWiZ) at the Helmholtz-Zenrum f�r Ozeanforschung GEOMAR 2D 3D TSV
22775345 74 Development of potent carbonic anhydrase inhibitors incorporating both sulfonamide and sulfamide groups.EBI J Med Chem 55: 6776-83 (2012) Istituto di Biostrutture e Bioimmagini-CNR 2D 3D TSV
22775318 3 Double-headed sulfur-linked amino acids as first inhibitors for betaine-homocysteine S-methyltransferase 2.EBI J Med Chem 55: 6822-31 (2012) Academy of Sciences of the Czech Republic 2D 3D TSV
22771232 18 Design, synthesis, biochemical studies, cellular characterization, and structure-based computational studies of small molecules targeting the urokinase receptor.EBI Bioorg Med Chem 20: 4760-73 (2012) Indiana University 2D 3D TSV
22771010 3 An efficient synthesis of 3-OBn-6ß,14-epoxy-bridged opiates from naltrexone and identification of a related dual MOR inverse agonist/KOR agonist.EBI Bioorg Med Chem Lett 22: 6801-5 (2012) University of New England 2D 3D TSV
22771009 9 Discovery of MEK/PI3K dual inhibitor via structure-based virtual screening.EBI Bioorg Med Chem Lett 22: 4946-50 (2012) Sejong University 2D 3D TSV
22771008 4 Crystal structure of phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with amodiaquine.EBI Bioorg Med Chem Lett 22: 4990-3 (2012) Washington University 2D 3D TSV
22771007 64 Design, synthesis, modeling, biological evaluation and photoaffinity labeling studies of novel series of photoreactive benzamide probes for histone deacetylase 2.EBI Bioorg Med Chem Lett 22: 5025-30 (2012) University of Illinois at Chicago 2D 3D TSV
22770928 15 The potential role of anibamine, a natural product CCR5 antagonist, and its analogues as leads toward development of anti-ovarian cancer agents.EBI Bioorg Med Chem Lett 22: 5093-7 (2012) Virginia Commonwealth University 2D 3D TSV
22770610 2 Evaluation of potential Myt1 kinase inhibitors by TR-FRET based binding assay.EBI Eur J Med Chem 61: 41-8 (2013) Martin-Luther-University Halle-Wittenberg 2D 3D TSV
22770609 11 The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: synthesis, biochemical and biological assessment.EBI Eur J Med Chem 54: 740-9 (2012) University of Thessaly 2D 3D TSV
22770608 35 Synthesis and in vitro biological evaluation of 2,6,9-trisubstituted purines targeting multiple cyclin-dependent kinases.EBI Eur J Med Chem 61: 61-72 (2013) Palack£ University 2D 3D TSV
22770607 54 Potent direct inhibitors of factor Xa based on the tetrahydroisoquinoline scaffold.EBI Eur J Med Chem 54: 771-83 (2012) Virginia Commonwealth University 2D 3D TSV
22770529 7 Novel trisubstituted harmine derivatives with original in vitro anticancer activity.EBI J Med Chem 55: 6489-501 (2012) University of Namur (FUNDP) 2D 3D TSV
22770500 219 3-Oxoisoindoline-1-carboxamides: potent, state-dependent blockers of voltage-gated sodium channel Na(V)1.7 with efficacy in rat pain models.EBI J Med Chem 55: 6866-80 (2012) AstraZeneca 2D 3D TSV
22766219 67 Discovery and SAR of orally efficacious tetrahydropyridopyridazinone PARP inhibitors for the treatment of cancer.EBI Bioorg Med Chem 20: 4635-45 (2012) Abbott Laboratories 2D 3D TSV
22765901 43 Synthesis and SAR studies of bicyclic amine series GPR119 agonists.EBI Bioorg Med Chem Lett 22: 5123-8 (2012) Sanwa Kagaku Kenkyusho Co., Ltd 2D 3D TSV
22765900 24 Conformationally-restricted cyclic sulfones as potent and selective mTOR kinase inhibitors.EBI Bioorg Med Chem Lett 22: 5114-7 (2012) Pfizer Inc. 2D 3D TSV
22765895 72 Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.EBI Bioorg Med Chem Lett 22: 4967-74 (2012) Amgen Inc. 2D 3D TSV
22765894 223 The design, synthesis, and biological evaluation of potent receptor tyrosine kinase inhibitors.EBI Bioorg Med Chem Lett 22: 4979-85 (2012) Exelixis 2D 3D TSV
22765893 32 Discovery and optimization of novel purines as potent and selective CB2 agonists.EBI Bioorg Med Chem Lett 22: 4962-6 (2012) Lilly Research Laboratories 2D 3D TSV
22765892 48 Benzoxazole and benzothiazole amides as novel pharmacokinetic enhancers of HIV protease inhibitors.EBI Bioorg Med Chem Lett 22: 4998-5002 (2012) Janssen Infectious Diseases BVBA 2D 3D TSV
22765237 28 Virtual screening and computational optimization for the discovery of covalent prolyl oligopeptidase inhibitors with activity in human cells.EBI J Med Chem 55: 6306-15 (2012) McGill University 2D 3D TSV
22764122 9 Targeting Tumour Proliferation with a Small-Molecule Inhibitor of AICAR Transformylase Homodimerization.BDB Chembiochem 13: 1628-34 (2012) University of Southampton 2D 3D TSV
22762530 2 Conformationally-locked N-glycosides with selectiveß-glucosidase inhibitory activity: identification of a new non-iminosugar-type pharmacological chaperone for Gaucher disease.EBI J Med Chem 55: 6857-65 (2012) Universitat Rovira i Virgili 2D 3D TSV
22761000 123 Predictive model for L-type channel inhibition: multichannel block in QT prolongation risk assessment.EBI J Appl Toxicol 32: 858-66 (2012) Jagiellonian University 2D 3D TSV
22759374 3 Identification of Type-II Inhibitors Using Kinase Structures.BDB Chem Biol Drug Des 80: 657-64 (2012) Pfizer 2D 3D TSV
22758660 2 Saquayamycins G-K, cytotoxic angucyclines from Streptomyces sp. Including two analogues bearing the aminosugar rednose.EBI J Nat Prod 75: 1383-92 (2012) University of Kentucky 2D 3D TSV
22754607 6 S-Farnesyl-Thiopropionic Acid (FTPA) Triazoles as Potent Inhibitors of Isoprenylcysteine Carboxyl Methyltransferase.EBI ACS Med Chem Lett 3: 15-19 (2012) TBA 2D 3D TSV
22753086 6 Kinetics Studies on the Inhibition Mechanism of Pancreatic α-Amylase by Glycoconjugated 1H-1,2,3-Triazoles: A New Class of Inhibitors with Hypoglycemiant Activity.BDB Chembiochem 13: 1584-93 (2012) Yonsei University 2D 3D TSV
22752007 1 Comparison of metabolism of sesamin and episesamin by drug-metabolizing enzymes in human liver.EBI Drug Metab Dispos 40: 1917-26 (2012) Toyama Prefectural University 2D 3D TSV
22750139 28 Methylation of imidazoline related compounds leads to loss ofa2-adrenoceptor affinity. Synthesis and biological evaluation of selective I1 imidazoline receptor ligands.EBI Bioorg Med Chem 20: 4710-5 (2012) Universit£ de Strasbourg 2D 3D TSV
22750138 8 ¿-amino-ß-fluorocyclopropanecarboxylic acids as a new tool for drug development: synthesis of glutamic acid analogs and agonist activity towards metabotropic glutamate receptor 4.EBI Bioorg Med Chem 20: 4716-26 (2012) INSA de Rouen and Universit£ de Rouen 2D 3D TSV
22750010 30 Synthesis and biological evaluation of 4'-[(benzimidazole-1-yl)methyl]biphenyl-2-sulfonamide derivatives as dual angiotensin II/endothelin A receptor antagonists.EBI Bioorg Med Chem 20: 4661-7 (2012) China Pharmaceutical University 2D 3D TSV
22749871 92 Development of novel M1 antagonist scaffolds through the continued optimization of the MLPCN probe ML012.EBI Bioorg Med Chem Lett 22: 5035-40 (2012) Vanderbilt University Medical Center 2D 3D TSV
22749870 48 Discovery of benzylisothioureas as potent divalent metal transporter 1 (DMT1) inhibitors.EBI Bioorg Med Chem Lett 22: 5108-13 (2012) Xenon Pharmaceuticals Inc. 2D 3D TSV
22749869 82 Discovery and optimization of novel fatty acid transport protein 1 (FATP1) inhibitors.EBI Bioorg Med Chem Lett 22: 5067-70 (2012) Daiichi Sankyo Co., Ltd 2D 3D TSV
22749826 28 Discovery and structure-activity relationships of urea derivatives as potent and novel CCR3 antagonists.EBI Bioorg Med Chem Lett 22: 4951-4 (2012) Toray Industries, Inc. 2D 3D TSV
22749643 69 Structure-based optimization of oxadiazole-based GSK-3 inhibitors.EBI Eur J Med Chem 61: 26-40 (2013) Technische Universit£t Darmstadt 2D 3D TSV
22749641 15 Synthesis and evaluation of carbocyanine dyes as PRMT inhibitors and imaging agents.EBI Eur J Med Chem 54: 647-59 (2012) Georgia State University 2D 3D TSV
22749640 36 Doing the methylene shuffle--further insights into the inhibition of mitotic kinesin Eg5 with S-trityl L-cysteine.EBI Eur J Med Chem 54: 483-98 (2012) University of Strathclyde 2D 3D TSV
22749422 43 Synthesis and structure-activity relationships of pyrido[3,2-b]pyrazin-3(4H)-ones and pteridin-7(8H)-ones as corticotropin-releasing factor-1 receptor antagonists.EBI Bioorg Med Chem Lett 22: 4986-9 (2012) Bristol-Myers Squibb Co 2D 3D TSV
22749420 13 Efficient synthesis and 5-LOX/COX-inhibitory activity of some 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives.EBI Bioorg Med Chem Lett 22: 5031-4 (2012) University of Hamburg 2D 3D TSV
22749419 22 Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Ka and mTOR.EBI Bioorg Med Chem Lett 22: 5098-103 (2012) Pfizer Inc. 2D 3D TSV
22749391 72 Detailed structure-activity relationship of indolecarboxamides as H4 receptor ligands.EBI Eur J Med Chem 54: 660-8 (2012) Boehringer Ingelheim RCV GmbH& Co KG 2D 3D TSV
22749282 12 Design and synthesis of novel p38a MAP kinase inhibitors: discovery of pyrazole-benzyl ureas bearing 2-molpholinopyrimidine moiety.EBI Bioorg Med Chem Lett 22: 5118-22 (2012) Toray Industries, Inc. 2D 3D TSV
22749281 1 Synthesis and in vitro evaluation of [18F](R)-FEPAQ: a potential PET ligand for VEGFR2.EBI Bioorg Med Chem Lett 22: 5104-7 (2012) Columbia University College of Physicians and Surgeons 2D 3D TSV
22749278 16 Diazaspirocyclic compounds as selective ligands for thea4ß2 nicotinic acetylcholine receptor.EBI Bioorg Med Chem Lett 22: 5089-92 (2012) Targacept, Inc. 2D 3D TSV
22749190 23 Wake-promoting agents: search for next generation modafinil: part IV.EBI Eur J Med Chem 54: 949-51 (2012) Cephalon (France) 2D 3D TSV
22749189 24 Inhibitors of the TAM subfamily of tyrosine kinases: synthesis and biological evaluation.EBI Eur J Med Chem 61: 2-25 (2013) Centre Universitaire 2D 3D TSV
22748707 8 Synthesis and biological evaluation of new N-acyl-homoserine-lactone analogues, based on triazole and tetrazole scaffolds, acting as LuxR-dependent quorum sensing modulators.EBI Bioorg Med Chem 20: 4727-36 (2012) INSA Lyon 2D 3D TSV
22748706 52 Design, synthesis, and pharmacological evaluation of novel tetrahydroprotoberberine derivatives: selective inhibitors of dopamine D1 receptor.EBI Bioorg Med Chem 20: 4862-71 (2012) Shenyang Pharmaceutical University 2D 3D TSV
22748705 2 Total synthesis of grassystatin A, a probe for cathepsin E function.EBI Bioorg Med Chem 20: 4774-80 (2012) Fudan University 2D 3D TSV
22748377 1 Synthesis and evaluation of the quorum sensing inhibitory effect of substituted triazolyldihydrofuranones.EBI Bioorg Med Chem 20: 4737-43 (2012) Ghent University 2D 3D TSV
22747598 33 Structure-based design of potent Bcl-2/Bcl-xL inhibitors with strong in vivo antitumor activity.EBI J Med Chem 55: 6149-61 (2012) University of Michigan 2D 3D TSV
22746350 41 Design, synthesis, and biological evaluation of nonsteroidal cycloalkane[d]isoxazole-containing androgen receptor modulators.EBI J Med Chem 55: 6316-27 (2012) University of Eastern Finland 2D 3D TSV
22746324 8 Synthesis and evaluation of substituted chroman-4-one and chromone derivatives as sirtuin 2-selective inhibitors.EBI J Med Chem 55: 7104-13 (2012) University of Gothenburg 2D 3D TSV
22746295 91 Mitogen-activated protein kinase-activated protein kinase 2 (MAPKAP-K2) as an antiinflammatory target: discovery and in vivo activity of selective pyrazolo[1,5-a]pyrimidine inhibitors using a focused library and structure-based optimization approach.EBI J Med Chem 55: 6700-15 (2012) Teijin Pharma Ltd. 2D 3D TSV
22746274 4 Design and in vitro activities of N-alkyl-N-[(8-R-2,2-dimethyl-2H-chromen-6-yl)methyl]heteroarylsulfonamides, novel, small-molecule hypoxia inducible factor-1 pathway inhibitors and anticancer agents.EBI J Med Chem 55: 6738-50 (2012) Emory University CSI 2D 3D TSV
22742909 24 Essential structure of opioid¿ receptor agonist nalfurafine for binding to the¿ receptor 2: synthesis of decahydro(iminoethano)phenanthrene derivatives and their pharmacologies.EBI Bioorg Med Chem Lett 22: 5071-4 (2012) Kitasato University 2D 3D TSV
22742641 113 (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.EBI J Med Chem 55: 6363-74 (2012) AstraZeneca 2D 3D TSV
22742586 13 Synthesis and nicotinic acetylcholine receptor in vitro and in vivo pharmacological properties of 2'-fluoro-3'-(substituted phenyl)deschloroepibatidine analogues of 2'-fluoro-3'-(4-nitrophenyl)deschloroepibatidine.EBI J Med Chem 55: 6512-22 (2012) Research Triangle Institute 2D 3D TSV
22742537 3 Ligand-based design, synthesis, and biological evaluation of 2-aminopyrimidines, a novel series of receptor for advanced glycation end products (RAGE) inhibitors.EBI J Med Chem 55: 9120-35 (2012) Seoul National University 2D 3D TSV
22739090 86 Novel tricyclic indeno[2,1-d]pyrimidines with dual antiangiogenic and cytotoxic activities as potent antitumor agents.EBI Bioorg Med Chem 20: 4217-25 (2012) Duquesne University 2D 3D TSV
22739089 42 Synthesis and evaluation of in vitro bioactivity for vesicular acetylcholine transporter inhibitors containing two carbonyl groups.EBI Bioorg Med Chem 20: 4422-9 (2012) Washington University 2D 3D TSV
22739085 29 Novel 5-substituted benzyloxy-2-arylbenzofuran-3-carboxylic acids as calcium activated chloride channel inhibitors.EBI Bioorg Med Chem 20: 4237-44 (2012) Kurukshetra University 2D 3D TSV
22738639 6 Contribution of indazolinone tautomers to kinase activity.EBI Bioorg Med Chem Lett 22: 4502-5 (2012) Abbott Laboratories 2D 3D TSV
22738638 59 Assay and inhibition of diacylglycerol lipase activity.EBI Bioorg Med Chem Lett 22: 4585-92 (2012) Northeastern University 2D 3D TSV
22738637 19 Discovery of N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)isonicatinamide, ML293, as a novel, selective and brain penetrant positive allosteric modulator of the muscarinic 4 (M4) receptor.EBI Bioorg Med Chem Lett 22: 5084-8 (2012) Vanderbilt University Medical Center 2D 3D TSV
22738635 87 Discovery of novel PI3K¿/d inhibitors as potential agents for inflammation.EBI Bioorg Med Chem Lett 22: 4546-9 (2012) Cellzome Ltd 2D 3D TSV
22738633 4 'Click' synthesis of a triazole-based inhibitor of Met functions in cancer cells.EBI Bioorg Med Chem Lett 22: 4693-6 (2012) Universit£ degli Studi di Milano 2D 3D TSV
22738630 76 Structure-based optimization of aminopyridines as PKC¿ inhibitors.EBI Bioorg Med Chem Lett 22: 4645-9 (2012) Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd 2D 3D TSV
22738629 47 CCLab--a multi-objective genetic algorithm based combinatorial library design software and an application for histone deacetylase inhibitor design.EBI Bioorg Med Chem Lett 22: 4540-5 (2012) Chinese Academy of Sciences 2D 3D TSV
22738628 38 Moderate chemical modifications of WAY-100635 improve the selectivity for 5-HT1A versus D4 receptors.EBI Bioorg Med Chem Lett 22: 4550-4 (2012) University of Li£ge 2D 3D TSV
22738356 2 Antidiabetic compounds from Sarracenia purpurea used traditionally by the Eeyou Istchee Cree First Nation.EBI J Nat Prod 75: 1284-8 (2012) University of Ottawa 2D 3D TSV
22738316 35 Investigations on the 1-(2-biphenyl)piperazine motif: identification of new potent and selective ligands for the serotonin(7) (5-HT(7)) receptor with agonist or antagonist action in vitro or ex vivo.EBI J Med Chem 55: 6375-80 (2012) Universit£ degli Studi di Bari A. Moro 2D 3D TSV
22738293 7 Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis.EBI J Med Chem 55: 6391-402 (2012) Universit£ Lille Nord de France 2D 3D TSV
22738271 250 7-Oxo-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxamides as selective CB(2) cannabinoid receptor ligands: structural investigations around a novel class of full agonists.EBI J Med Chem 55: 6608-23 (2012) Universit£ di Ferrara 2D 3D TSV
22738238 29 Orally active adenosine A(1) receptor agonists with antinociceptive effects in mice.EBI J Med Chem 55: 6467-77 (2012) University of North Carolina at Chapel Hill 2D 3D TSV
22737278 44 Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.EBI ACS Med Chem Lett 3: 490-495 (2012) TBA 2D 3D TSV
22734674 81 The discovery and optimization of a novel class of potent, selective, and orally bioavailable anaplastic lymphoma kinase (ALK) inhibitors with potential utility for the treatment of cancer.EBI J Med Chem 55: 6523-40 (2012) Amgen Inc. 2D 3D TSV
22734650 6 Allyl m-trifluoromethyldiazirine mephobarbital: an unusually potent enantioselective and photoreactive barbiturate general anesthetic.EBI J Med Chem 55: 6554-65 (2012) Massachusetts General Hospital 2D 3D TSV
22734622 78 Synthesis and evaluation of aryl-naloxamide opiate analgesics targeting truncated exon 11-associatedµ opioid receptor (MOR-1) splice variants.EBI J Med Chem 55: 6352-62 (2012) Memorial Sloan-Kettering Cancer Center 2D 3D TSV
22732695 26 Design and synthesis of potent antagonists containing rigid spirocyclic privileged structures for the CGRP receptor.EBI Bioorg Med Chem Lett 22: 4719-22 (2012) Bristol-Myers Squibb R&D 2D 3D TSV
22731815 14 Virtual screening identifies novel sulfonamide inhibitors of ecto-5'-nucleotidase.EBI J Med Chem 55: 6576-81 (2012) Rheinische Friedrich-Wilhelms-Universit£t 2D 3D TSV
22727780 17 Thiorhodamines containing amide and thioamide functionality as inhibitors of the ATP-binding cassette drug transporter P-glycoprotein (ABCB1).EBI Bioorg Med Chem 20: 4290-302 (2012) The State University of New York 2D 3D TSV
22727645 42 The synthesis and SAR of calcitonin gene-related peptide (CGRP) receptor antagonists derived from tyrosine surrogates. Part 1.EBI Bioorg Med Chem Lett 22: 4723-7 (2012) Bristol-Myers Squibb Research& Development 2D 3D TSV
22727644 43 Synthesis and structure-activity relationship studies of 1,3-disubstituted 2-propanols as BACE-1 inhibitors.EBI Bioorg Med Chem Lett 22: 4740-4 (2012) University of South Florida 2D 3D TSV
22727640 68 Discovery of novel benzylidene-1,3-thiazolidine-2,4-diones as potent and selective inhibitors of the PIM-1, PIM-2, and PIM-3 protein kinases.EBI Bioorg Med Chem Lett 22: 4599-604 (2012) AstraZeneca 2D 3D TSV
22727639 24 Further optimization of the K-Cl cotransporter KCC2 antagonist ML077: development of a highly selective and more potent in vitro probe.EBI Bioorg Med Chem Lett 22: 4532-5 (2012) Vanderbilt University School of Medicine 2D 3D TSV
22727637 85 Exploration of diverse hinge-binding scaffolds for selective Aurora kinase inhibitors.EBI Bioorg Med Chem Lett 22: 4528-31 (2012) Abbott Laboratories 2D 3D TSV
22727448 16 Synthesis and biological evaluation of novel (-)-Cercosporamide derivatives as potent selective PPAR¿ modulators.EBI Eur J Med Chem 54: 522-33 (2012) Daiichi Sankyo Co., Ltd. 2D 3D TSV
22727447 8 Design and synthesis of new (E)-cinnamic N-acylhydrazones as potent antitrypanosomal agents.EBI Eur J Med Chem 54: 512-21 (2012) Instituto de Tecnologia em F£rmacos - Farmanguinhos 2D 3D TSV
22727372 14 Novel retinoic acid 4-hydroxylase (CYP26) inhibitors based on a 3-(1H-imidazol- and triazol-1-yl)-2,2-dimethyl-3-(4-(phenylamino)phenyl)propyl scaffold.EBI Bioorg Med Chem 20: 4201-7 (2012) Cardiff University 2D 3D TSV
22727371 22 Design, synthesis and biological activity of 6-substituted carbamoyl benzimidazoles as new nonpeptidic angiotensin II AT1 receptor antagonists.EBI Bioorg Med Chem 20: 4208-16 (2012) School of Chemical Engineering& the Environment 2D 3D TSV
22727369 6 Design, synthesis, biological evaluation and molecular modeling of novel 1,3,4-oxadiazole derivatives based on Vanillic acid as potential immunosuppressive agents.EBI Bioorg Med Chem 20: 4226-36 (2012) Nanjing University 2D 3D TSV
22726934 58 Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors.EBI Bioorg Med Chem Lett 22: 4561-6 (2012) Daiichi Sankyo Co., Ltd 2D 3D TSV
22726931 113 3-Phenyl-1H-5-pyrazolylamine-based derivatives as potent and efficacious inhibitors of FMS-like tyrosine kinase-3 (FLT3).EBI Bioorg Med Chem Lett 22: 4654-9 (2012) National Health Research Institutes 2D 3D TSV
22726930 7 Novel BACE1 inhibitors possessing a 5-nitroisophthalic scaffold at the P2 position.EBI Bioorg Med Chem Lett 22: 4640-4 (2012) Kobe Gakuin University 2D 3D TSV
22726929 118 Novel 2-(2-(benzylthio)-1H-benzo[d]imidazol-1-yl)acetic acids: discovery and hit-to-lead evolution of a selective CRTh2 receptor antagonist chemotype.EBI Bioorg Med Chem Lett 22: 4660-4 (2012) Actelion Pharmaceuticals Ltd 2D 3D TSV
22726925 216 Discovery of 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide (CZC24758), as a potent, orally bioavailable and selective inhibitor of PI3K for the treatment of inflammatory disease.EBI Bioorg Med Chem Lett 22: 4613-8 (2012) Cellzome Ltd 2D 3D TSV
22726924 14 Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV.EBI Bioorg Med Chem Lett 22: 4839-43 (2012) AstraZeneca 2D 3D TSV
22726686 4 Acyclic Immucillin Phosphonates: Second-Generation Inhibitors of Plasmodium falciparum Hypoxanthine- Guanine-Xanthine Phosphoribosyltransferase.BDB Chem Biol 19: 721-30 (2012) Albert Einstein College of Medicine 2D 3D TSV
22726671 8 Neoflavonoids and Tetrahydroquinolones as Possible Cancer Chemopreventive Agents.BDB Chem Biol Drug Des 80: 616-624 (2012) Central Institute of Medicinal and Aromatic Plants 2D 3D TSV
22726458 28 Synthesis and Biological Evaluation of 3-thiazolocoumarinyl Schiff-base Derivatives as Cholinesterase Inhibitors.BDB Chem Biol Drug Des 80: 605-15 (2012) COMSATS Institute of Information Technology 2D 3D TSV
22725979 23 Synthesis of novel N-branched acyclic nucleoside phosphonates as potent and selective inhibitors of human, Plasmodium falciparum and Plasmodium vivax 6-oxopurine phosphoribosyltransferases.EBI J Med Chem 55: 6209-23 (2012) Academy of Sciences of the Czech Republic 2D 3D TSV
22724510 84 Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.EBI J Med Chem 55: 6639-43 (2012) University of Oxford 2D 3D TSV
22724451 23 Free fatty acid receptor 1 (FFA1/GPR40) agonists: mesylpropoxy appendage lowers lipophilicity and improves ADME properties.EBI J Med Chem 55: 6624-8 (2012) University of Southern Denmark 2D 3D TSV
22724433 76 A new class of highly potent and selective endomorphin-1 analogues containinga-methylene-ß-aminopropanoic acids (map).EBI J Med Chem 55: 6224-36 (2012) Lanzhou University 2D 3D TSV
22721924 16 Design, synthesis and antitumor activities of novel bis-aryl ureas derivatives as Raf kinase inhibitors.EBI Bioorg Med Chem 20: 4323-9 (2012) Academy of Military Medical Science 2D 3D TSV
22721713 200 Ureido-substituted sulfamates show potent carbonic anhydrase IX inhibitory and antiproliferative activities against breast cancer cell lines.EBI Bioorg Med Chem Lett 22: 4681-5 (2012) Ecole Nationale Sup£rieure de Chimie de Montpellier 2D 3D TSV
22720744 8 Urea-based inhibitors of Trypanosoma brucei methionyl-tRNA synthetase: selectivity and in vivo characterization.EBI J Med Chem 55: 6342-51 (2012) University of Washington 2D 3D TSV
22715973 32 1,2,3-Triazole-containing uracil derivatives with excellent pharmacokinetics as a novel class of potent human deoxyuridine triphosphatase inhibitors.EBI J Med Chem 55: 6427-37 (2012) Taiho Pharmaceutical Co. Ltd. 2D 3D TSV
22712585 106 Azapeptide analogues of the growth hormone releasing peptide 6 as cluster of differentiation 36 receptor ligands with reduced affinity for the growth hormone secretagogue receptor 1a.EBI J Med Chem 55: 6502-11 (2012) Universit£ de Montr£al 2D 3D TSV
22712432 5 Identification, synthesis, and biological evaluation of the metabolites of 3-amino-6-(3'-aminopropyl)-5H-indeno[1,2-c]isoquinoline-5,11-(6H)dione (AM6-36), a promising rexinoid lead compound for the development of cancer chemotherapeutic and chemopreventive agents.EBI J Med Chem 55: 5965-81 (2012) The University of Illinois at Chicago 2D 3D TSV
22711749 1 The role of aldehyde oxidase and xanthine oxidase in the biotransformation of a novel negative allosteric modulator of metabotropic glutamate receptor subtype 5.EBI Drug Metab Dispos 40: 1834-45 (2012) Vanderbilt University Medical Center 2D 3D TSV
22708927 14 Selective mode of action of guanidine-containing non-peptides at human NPFF receptors.EBI J Med Chem 55: 6124-36 (2012) Leipzig University 2D 3D TSV
22708876 106 Discovery of a novel glucagon receptor antagonist N-[(4-{(1S)-1-[3-(3, 5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl}phenyl)carbonyl]-ß-alanine (MK-0893) for the treatment of type II diabetes.EBI J Med Chem 55: 6137-48 (2012) Merck Research Laboratories 2D 3D TSV
22708838 13 Lead optimization of antimalarial propafenone analogues.EBI J Med Chem 55: 6087-93 (2012) St. Jude Children's Research Hospital 2D 3D TSV
22705191 45 Inhibition of monoamine oxidase by 8-phenoxymethylcaffeine derivatives.EBI Bioorg Med Chem 20: 4336-47 (2012) North-West University 2D 3D TSV
22705189 24 Arylstibonic acids are potent and isoform-selective inhibitors of Cdc25a and Cdc25b phosphatases.EBI Bioorg Med Chem 20: 4371-6 (2012) Imperial College London 2D 3D TSV
22705188 73 Superacid synthesis of halogen containing N-substituted-4-aminobenzene sulfonamides: new selective tumor-associated carbonic anhydrase inhibitors.EBI Bioorg Med Chem 21: 1555-63 (2013) Superacide et Chimie des syst£mes£ team-Universit£ de Poitiers 2D 3D TSV
22705022 32 Synthesis, biological evaluation and molecular docking studies of 3-(1,3-diphenyl-1H-pyrazol-4-yl)-N-phenylacrylamide derivatives as inhibitors of HDAC activity.EBI Bioorg Med Chem 20: 4430-6 (2012) Nanjing University 2D 3D TSV
22704921 34 Development and evaluation of multifunctional agents for potential treatment of Alzheimer's disease: application to a pyrimidine-2,4-diamine template.EBI Bioorg Med Chem Lett 22: 4707-12 (2012) University of Waterloo 2D 3D TSV
22704887 12 Synthesis and evaluation of novel potent HCV NS5A inhibitors.EBI Bioorg Med Chem Lett 22: 4864-8 (2012) Emory University School of Medicine 2D 3D TSV
22704238 18 Design, synthesis and biological evaluation ofß-carboline derivatives as novel inhibitors targeting B-Raf kinase.EBI Bioorg Med Chem Lett 22: 4783-6 (2012) China Pharmaceutical University 2D 3D TSV
22704236 64 Discovery of novel hedgehog antagonists from cell-based screening: Isosteric modification of p38 bisamides as potent inhibitors of SMO.EBI Bioorg Med Chem Lett 22: 4907-11 (2012) AstraZeneca 2D 3D TSV
22703704 3 New synthesis and promising neuroprotective role in experimental ischemic stroke of ONO-1714.EBI Eur J Med Chem 54: 439-46 (2012) Instituto Cajal (CSIC) 2D 3D TSV
22703703 6 In search for new chemical entities as adenosine receptor ligands: development of agents based on benzo-¿-pyrone skeleton.EBI Eur J Med Chem 54: 914-8 (2012) Universidade do Porto 2D 3D TSV
22698785 28 Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.EBI Bioorg Med Chem 20: 4377-89 (2012) Link£ping University 2D 3D TSV
22698782 16 Synthesis and biological evaluation of N-aryl salicylamides with a hydroxamic acid moiety at 5-position as novel HDAC-EGFR dual inhibitors.EBI Bioorg Med Chem 20: 4405-12 (2012) Xi'an Jiaotong University 2D 3D TSV
22698084 99 Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.EBI J Med Chem 55: 6176-93 (2012) Genentech 2D 3D TSV
22697905 21 N'-substituted-2'-O,3'-N-carbonimidoyl bridged macrolides: novel anti-inflammatory macrolides without antimicrobial activity.EBI J Med Chem 55: 6111-23 (2012) GlaxoSmithKline Research Centre Zagreb 2D 3D TSV
22696418 36 Evaluation of inhibition selectivity for human cytochrome P450 2A enzymes.EBI Drug Metab Dispos 40: 1797-802 (2012) University of Kansas 2D 3D TSV
22695182 4 Hyrtioreticulins A-E, indole alkaloids inhibiting the ubiquitin-activating enzyme, from the marine sponge Hyrtios reticulatus.EBI Bioorg Med Chem 20: 4437-42 (2012) Kumamoto University 2D 3D TSV
22695132 56 Identification of a duald OR antagonist/µ OR agonist as a potential therapeutic for diarrhea-predominant Irritable Bowel Syndrome (IBS-d).EBI Bioorg Med Chem Lett 22: 4869-72 (2012) Janssen Research and Development, L.L.C. 2D 3D TSV
22695126 98 Pyrazole diaminopyrimidines as dual inhibitors of KDR and Aurora B kinases.EBI Bioorg Med Chem Lett 22: 4750-5 (2012) Abbott Laboratories 2D 3D TSV
22694270 5 Isolation and structural elucidation of cyclic tetrapeptides from Onychocola sclerotica.EBI J Nat Prod 75: 1210-4 (2012) Fundacion MEDINA 2D 3D TSV
22694147 17 Nanomolar potency and metabolically stable inhibitors of kidney urea transporter UT-B.EBI J Med Chem 55: 5942-50 (2012) San Francisco State University 2D 3D TSV
22694121 5 An ultrahigh affinity d-peptide antagonist Of MDM2.EBI J Med Chem 55: 6237-41 (2012) University of Maryland 2D 3D TSV
22694093 16 Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors.EBI J Med Chem 55: 5749-59 (2012) National Institute of Biological Sciences 2D 3D TSV
22691057 32 Discovery of a potent, selective, and orally bioavailable acidic 11ß-hydroxysteroid dehydrogenase type 1 (11ß-HSD1) inhibitor: discovery of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic acid (AZD4017).EBI J Med Chem 55: 5951-64 (2012) AstraZeneca 2D 3D TSV
22690646 6 Structure and bioassay of triterpenoids and steroids isolated from Sinocalamus affinis.EBI J Nat Prod 75: 1160-6 (2012) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
22689580 90 Simple Pseudo-dipeptides with a P2' Glutamate: A NOVEL INHIBITOR FAMILY OF MATRIX METALLOPROTEASES AND OTHER METZINCINS.BDB J Biol Chem 287: 26647-56 (2012) Commissariat á l'Energie Atomique 2D 3D TSV
22688609 2 Metabolism of the active metabolite of quetiapine, N-desalkylquetiapine in vitro.EBI Drug Metab Dispos 40: 1778-84 (2012) Diakonhjemmet Hospital 2D 3D TSV
22687439 51 Synthesis and carbonic anhydrase inhibitory properties of novel bromophenols and their derivatives including natural products: vidalol B.EBI Eur J Med Chem 54: 423-8 (2012) Atat£rk University 2D 3D TSV
22686946 12 Cytotoxic and potent CYP1 inhibitors from the marine algae Cymopolia barbata.BDB Org Med Chem Lett 2: 21 (2012) University of the West Indies 2D 3D TSV
22686657 60 Selective nitrile inhibitors to modulate the proteolytic synergism of cathepsins S and F.EBI J Med Chem 55: 5982-6 (2012) University of Bonn 2D 3D TSV
22685215 1 Mechanism-based inactivation of cytochrome P450 2B6 by methadone through destruction of prosthetic heme.EBI Drug Metab Dispos 40: 1765-70 (2012) University of Michigan 2D 3D TSV
22683343 27 Design, synthesis and structure-activity relationships of 5-alkylaminolquinolines as a novel series of CRF1 receptor antagonists.EBI Bioorg Med Chem Lett 22: 4756-61 (2012) Eisai Co., Ltd 2D 3D TSV
22683242 47 Design and synthesis of a second series of triazole-based compounds as potent dual mPGES-1 and 5-lipoxygenase inhibitors.EBI Eur J Med Chem 54: 311-23 (2012) University of Salerno 2D 3D TSV
22683241 33 Synthesis and biological evaluation of isoxazole, oxazole, and oxadiazole containing heteroaryl analogs of biaryl ureas as DGAT1 inhibitors.EBI Eur J Med Chem 54: 324-42 (2012) Piramal Healthcare Limited 2D 3D TSV
22683222 21 Discovery, oral pharmacokinetics and in vivo efficacy of a highly selective 5-HT4 receptor agonist: clinical compound TD-2749.EBI Bioorg Med Chem Lett 22: 4849-53 (2012) Theravance, Inc. 2D 3D TSV
22682919 26 Furin inhibitors: importance of the positive formal charge and beyond.EBI Bioorg Med Chem 20: 4462-71 (2012) Torrey Pines Institute for Molecular Studies 2D 3D TSV
22682300 11 Chalcone inhibitors of the NorA efflux pump in Staphylococcus aureus whole cells and enriched everted membrane vesicles.EBI Bioorg Med Chem 20: 4514-21 (2012) University of Copenhagen 2D 3D TSV
22680612 11 Synthesis and biological evaluation of an orally active glycosylated endomorphin-1.EBI J Med Chem 55: 5859-67 (2012) The University of Queensland 2D 3D TSV
22679214 13 Evaluation of P450 inhibition and induction by artemisinin antimalarials in human liver microsomes and primary human hepatocytes.EBI Drug Metab Dispos 40: 1757-64 (2012) University of Washington 2D 3D TSV
22677529 3 Pyrrolidinobenzoic acid inhibitors of influenza virus neuraminidase: the hydrophobic side chain influences type A subtype selectivity.EBI Bioorg Med Chem 20: 4582-9 (2012) University of Alabama at Birmingham 2D 3D TSV
22677527 38 Deconstructing 14-phenylpropyloxymetopon: minimal requirements for binding to mu opioid receptors.EBI Bioorg Med Chem 20: 4556-63 (2012) University of Maryland 2D 3D TSV
22677319 64 Hit-to-lead investigation of a series of novel combined dopamine D2 and muscarinic M1 receptor ligands with putative antipsychotic and pro-cognitive potential.EBI Bioorg Med Chem Lett 22: 5134-40 (2012) H. Lundbeck A/S 2D 3D TSV
22677318 8 Synthesis of pacidamycin analogues via an Ugi-multicomponent reaction.EBI Bioorg Med Chem Lett 22: 4810-5 (2012) Shionogi& Co., Ltd 2D 3D TSV
22677317 23 Symmetrical approach of spiro-pyrazolidinediones as acetyl-CoA carboxylase inhibitors.EBI Bioorg Med Chem Lett 22: 4769-72 (2012) Takeda Pharmaceutical Company, Ltd 2D 3D TSV
22677316 35 Identification of spirocyclic piperidine-azetidine inverse agonists of the ghrelin receptor.EBI Bioorg Med Chem Lett 22: 4281-7 (2012) Pfizer Inc. 2D 3D TSV
22677030 29 New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships.EBI Eur J Med Chem 54: 303-10 (2012) Universidade do Minho 2D 3D TSV
22676210 116 Design, synthesis, and biological evaluation of novel disubstituted dibenzosuberones as highly potent and selective inhibitors of p38 mitogen activated protein kinase.EBI J Med Chem 55: 5868-77 (2012) Eberhard-Karls-University 2D 3D TSV
22672803 57 Design, synthesis and biological evaluation of novel imidazopyridines as potential antidiabetic GSK3ß inhibitors.EBI Bioorg Med Chem Lett 22: 4221-4 (2012) CrystalGenomics, Inc. 2D 3D TSV
22672799 16 Potent and selective inhibitors of PI3Kd: obtaining isoform selectivity from the affinity pocket and tryptophan shelf.EBI Bioorg Med Chem Lett 22: 4296-302 (2012) Genentech 2D 3D TSV
22668600 200 Mono-/dihydroxybenzoic acid esters and phenol pyridinium derivatives as inhibitors of the mammalian carbonic anhydrase isoforms I, II, VII, IX, XII and XIV.EBI Bioorg Med Chem 21: 1564-9 (2013) Universit£ degli Studi di Firenze 2D 3D TSV
22664127 19 Antagonists of 5-HT6 receptors. Substituted 3-(phenylsulfonyl)pyrazolo[1,5-a]pyrido[3,4-e]pyrimidines and 3-(phenylsulfonyl)pyrazolo[1,5-a]pyrido[4,3-d]pyrimidines-Synthesis and 'structure-activity' relationship.EBI Bioorg Med Chem Lett 22: 4273-80 (2012) Chemical Diversity Research Institute 2D 3D TSV
22663155 2 Gambogic acid deactivates cytosolic and mitochondrial thioredoxins by covalent binding to the functional domain.EBI J Nat Prod 75: 1108-16 (2012) China Pharmaceutical University 2D 3D TSV
22662288 11 HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.EBI ACS Med Chem Lett 3: 402-406 (2012) TBA 2D 3D TSV
22662287 116 Discovery of Novel Small Molecule Mer Kinase Inhibitors for the Treatment of Pediatric Acute Lymphoblastic Leukemia.EBI ACS Med Chem Lett 3: 129-134 (2012) TBA 2D 3D TSV
22659092 2 Role of human UDP-glucuronosyltransferases in the biotransformation of the triazoloacridinone and imidazoacridinone antitumor agents C-1305 and C-1311: highly selective substrates for UGT1A10.EBI Drug Metab Dispos 40: 1736-43 (2012) Gdansk University of Technology 2D 3D TSV
22658862 41 Discovery of pyrazole carboxylic acids as potent inhibitors of rat long chain L-2-hydroxy acid oxidase.EBI Bioorg Med Chem Lett 22: 4341-7 (2012) Advinus Therapeutics 2D 3D TSV
22658558 10 Synthesis and evaluation of novel tropane derivatives as potential PET imaging agents for the dopamine transporter.EBI Bioorg Med Chem Lett 22: 4303-6 (2012) Beijing Normal University 2D 3D TSV
22658537 76 Natural products as a gold mine for selective matrix metalloproteinases inhibitors.EBI Bioorg Med Chem 20: 4164-71 (2012) East China University of Science and Technology 2D 3D TSV
22652255 50 C-Aryl 5a-carba-ß-d-glucopyranosides as novel sodium glucose cotransporter 2 (SGLT2) inhibitors for the treatment of type 2 diabetes.EBI Bioorg Med Chem 20: 4117-27 (2012) Chugai Pharmaceutical Co. Ltd 2D 3D TSV
22652254 21 Beta-carboline alkaloids derived from the ascidian Synoicum sp.EBI Bioorg Med Chem 20: 4082-7 (2012) Seoul National University 2D 3D TSV
22652225 27 A novel class of small-molecule caspase-3 inhibitors prepared by multicomponent reactions.EBI Eur J Med Chem 54: 232-8 (2012) Southern Medical University 2D 3D TSV
22652053 6 Syntheses and biological activities of sulfoximine-based acyclic triaryl olefins.EBI Bioorg Med Chem Lett 22: 4307-9 (2012) RWTH Aachen University 2D 3D TSV
22651858 74 Synthesis and pharmacological evaluation of 2,4-dinitroaryldithiocarbamate derivatives as novel monoacylglycerol lipase inhibitors.EBI J Med Chem 55: 5774-83 (2012) Universit£ Catholique de Louvain 2D 3D TSV
22651823 57 Diazine indole acetic acids as potent, selective, and orally bioavailable antagonists of chemoattractant receptor homologous molecule expressed on Th2 cells (CRTH2) for the treatment of allergic inflammatory diseases.EBI J Med Chem 55: 5088-109 (2012) Pfizer Inc. 2D 3D TSV
22650618 4 Rediocide A, an Insecticide, induces G-protein-coupled receptor desensitization via activation of conventional protein kinase C.EBI J Nat Prod 75: 1058-62 (2012) Chinese Academy of Sciences 2D 3D TSV
22650325 39 Small molecule inhibitors of signal transducer and activator of transcription 3 (Stat3) protein.EBI J Med Chem 55: 6645-68 (2012) University of Southern California 2D 3D TSV
22650305 64 Diphenylpyridylethanamine (DPPE) derivatives as cholesteryl ester transfer protein (CETP) inhibitors.EBI J Med Chem 55: 6162-75 (2012) Bristol-Myers Squibb Company 2D 3D TSV
22650177 12 Design and synthesis of a novel series of bicyclic heterocycles as potent¿-secretase modulators.EBI J Med Chem 55: 9089-106 (2012) Pharmaceutical Companies of Johnson& Johnson 2D 3D TSV
22647217 57 Discovery and structure-activity analysis of selective estrogen receptor modulators via similarity-based virtual screening.EBI Eur J Med Chem 54: 188-96 (2012) East China University of Science and Technology 2D 3D TSV
22646221 11 Discovery, structure-activity relationship, and biological evaluation of noninhibitory small molecule chaperones of glucocerebrosidase.EBI J Med Chem 55: 5734-48 (2012) National Center for Advancing Translation Sciences 2D 3D TSV
22645149 12 Novel Anti-inflammatory Activity of Epoxyazadiradione against Macrophage Migration Inhibitory Factor: INHIBITION OF TAUTOMERASE AND PROINFLAMMATORY ACTIVITIES OF MACROPHAGE MIGRATION INHIBITORY FACTOR.BDB J Biol Chem 287: 24844-61 (2012) Council of Scientific and Industrial Research (CSIR) Indian Institute of Chemical Biology 2D 3D TSV
22645092 15 Selective mechanism-based inactivation of CYP3A4 by CYP3cide (PF-04981517) and its utility as an in vitro tool for delineating the relative roles of CYP3A4 versus CYP3A5 in the metabolism of drugs.EBI Drug Metab Dispos 40: 1686-97 (2012) Pfizer Inc. 2D 3D TSV
22642587 2 Langkolide, a 32-membered macrolactone antibiotic produced by Streptomyces sp. Acta 3062.EBI J Nat Prod 75: 1018-24 (2012) Technische Universit£t Berlin 2D 3D TSV
22642365 62 Structure-activity relationship study of N6-(2-(4-(1H-Indol-5-yl)piperazin-1-yl)ethyl)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine analogues: development of highly selective D3 dopamine receptor agonists along with a highly potent D2/D3 agonist and their pharmacological characterizatioEBI J Med Chem 55: 5826-40 (2012) Wayne State University 2D 3D TSV
22642319 1 Structural and enzymatic analyses reveal the binding mode of a novel series of Francisella tularensis enoyl reductase (FabI) inhibitors.EBI J Med Chem 55: 5933-41 (2012) University of Illinois at Chicago 2D 3D TSV
22642300 160 Design, synthesis, and biological activity of a novel series of human sirtuin-2-selective inhibitors.EBI J Med Chem 55: 5760-73 (2012) Kyoto Prefectural University of Medicine 2D 3D TSV
22642259 22 Design, synthesis, and pharmacological evaluation of glutamate carboxypeptidase II (GCPII) inhibitors based on thioalkylbenzoic acid scaffolds.EBI J Med Chem 55: 5922-32 (2012) Eisai Inc. 2D 3D TSV
22633833 5 Rational design, synthesis, and pharmacological properties of pyranochalcone derivatives as potent anti-inflammatory agents.EBI Eur J Med Chem 54: 272-80 (2012) Sichuan University 2D 3D TSV
22633692 51 Fused tricyclic indoles as S1P1 agonists with robust efficacy in animal models of autoimmune disease.EBI Bioorg Med Chem Lett 22: 4404-9 (2012) Arena Pharmaceuticals 2D 3D TSV
22633691 42 Design, synthesis, and evaluation of indanone derivatives as acetylcholinesterase inhibitors and metal-chelating agents.EBI Bioorg Med Chem Lett 22: 4462-6 (2012) Sun Yat-sen University 2D 3D TSV
22633688 30 Small molecule tertiary amines as agonists of the nuclear hormone receptor Rev-erba.EBI Bioorg Med Chem Lett 22: 4413-7 (2012) The Scripps Research Institute 2D 3D TSV
22633008 4 Biochemical and pharmacological evaluation of 4-hydroxychromen-2-ones bearing polar C-3 substituents as anticoagulants.EBI Eur J Med Chem 54: 144-58 (2012) University of Kragujevac 2D 3D TSV
22632936 42 Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors.EBI Bioorg Med Chem Lett 22: 4377-85 (2012) Myrexis Inc. 2D 3D TSV
22632933 65 Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90.EBI Bioorg Med Chem Lett 22: 4396-403 (2012) Merck Serono Research 2D 3D TSV
22632094 26 Molecular determinants of selectivity and efficacy at the dopamine D3 receptor.EBI J Med Chem 55: 6689-99 (2012) National Institute on Drug Abuse-Intramural Research Program 2D 3D TSV
22630076 38 Synthesis and anticholinesterase activities of novel 1,3,4-thiadiazole based compounds.BDB J Enzyme Inhib Med Chem 28: 816-23 (2013) University of Life Sciences 2D 3D TSV
22630073 12 Susceptibility of cord blood antioxidant enzymes glutathione reductase, glutathione peroxidase and glutathione S-transferase to different antibiotics: in vitro approach.BDB J Enzyme Inhib Med Chem 28: 824-9 (2013) Ondokuz Mayis University 2D 3D TSV
22626654 7 Synthesis, crystal structures and electronic properties of isomers of chloro-pyridinylvinyl-1H-indoles.EBI Eur J Med Chem 54: 95-102 (2012) University of Namur (FUNDP) 2D 3D TSV
22626552 2 Synthesis and SAR of 4-aminocyclopentapyrrolidines as N-type Ca²¿ channel blockers with analgesic activity.EBI Bioorg Med Chem 20: 4128-39 (2012) Abbott Laboratories 2D 3D TSV
22626259 59 Discovery of novel PI3-kinased specific inhibitors for the treatment of rheumatoid arthritis: taming CYP3A4 time-dependent inhibition.EBI J Med Chem 55: 5887-900 (2012) Genentech 2D 3D TSV
22625994 28 Structure-activity studies on the spiroketal moiety of a simplified analogue of debromoaplysiatoxin with antiproliferative activity.EBI J Med Chem 55: 5614-26 (2012) Kyoto University 2D 3D TSV
22624960 1 AM-8553: a novel MDM2 inhibitor with a promising outlook for potential clinical development.EBI J Med Chem 55: 4934-5 (2012) University of Michigan Comprehensive Cancer Center 2D 3D TSV
22624880 16 Tacrine-silibinin codrug shows neuro- and hepatoprotective effects in vitro and pro-cognitive and hepatoprotective effects in vivo.EBI J Med Chem 55: 5231-42 (2012) Universit£t Regensburg 2D 3D TSV
22621689 1 Dual inhibitors for aspartic proteases HIV-1 PR and renin: advancements in AIDS-hypertension-diabetes linkage via molecular dynamics, inhibition assays, and binding free energy calculations.EBI J Med Chem 55: 5784-96 (2012) National Hellenic Research Foundation 2D 3D TSV
22621623 44 Antimetastatic effect of sulfamate carbonic anhydrase IX inhibitors in breast carcinoma xenografts.EBI J Med Chem 55: 5591-600 (2012) University of Manchester 2D 3D TSV
22621422 2 ¹²5I-radiolabeled morpholine-containing arginine-glycine-aspartate (RGD) ligand ofavß3 integrin as a molecular imaging probe for angiogenesis.EBI J Med Chem 55: 5024-33 (2012) University of Florence 2D 3D TSV
22621397 39 Irreversible protein kinase inhibitors: balancing the benefits and risks.EBI J Med Chem 55: 6243-62 (2012) Covalution Pharma BV 2D 3D TSV
22621375 17 Factors influencing the specificity of inhibitor binding to the human and malaria parasite dihydroorotate dehydrogenases.EBI J Med Chem 55: 5841-50 (2012) University of Leeds 2D 3D TSV
22617492 56 Disubstituted piperidines as potent orexin (hypocretin) receptor antagonists.EBI Bioorg Med Chem Lett 22: 3890-4 (2012) Scripps Florida 2D 3D TSV
22617490 23 Synthesis of constrained benzocinnolinone analogues of CEP-26401 (irdabisant) as potent, selective histamine H3 receptor inverse agonists.EBI Bioorg Med Chem Lett 22: 4198-202 (2012) Cephalon, Inc. 2D 3D TSV
22616902 165 Rational design of 4-aryl-1,2,3-triazoles for indoleamine 2,3-dioxygenase 1 inhibition.EBI J Med Chem 55: 5270-90 (2012) Ludwig Center for Cancer Research of the University of Lausanne 2D 3D TSV
22613176 1 Covalent modification and time-dependent inhibition of human CYP2E1 by the meta-isomer of acetaminophen.EBI Drug Metab Dispos 40: 1460-5 (2012) Pacific University Oregon 2D 3D TSV
22613098 3 Novel Cruzain Inhibitors for the Treatment of Chagas' Disease.BDB Chem Biol Drug Des 80: 398-405 (2012) University of California San Diego 2D 3D TSV
22612866 123 Protein-ligand crystal structures can guide the design of selective inhibitors of the FGFR tyrosine kinase.EBI J Med Chem 55: 5003-12 (2012) AstraZeneca 2D 3D TSV
22612268 12 Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect.EBI J Med Chem 55: 6094-110 (2012) Philipps University Marburg 2D 3D TSV
22608965 186 The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide (AZD6703), a clinical p38a MAP kinase inhibitor for the treatment of inflammatory diseases.EBI Bioorg Med Chem Lett 22: 3879-83 (2012) AstraZeneca 2D 3D TSV
22608963 109 The design and synthesis of novel, potent and orally bioavailable N-aryl piperazine-1-carboxamide CCR2 antagonists with very high hERG selectivity.EBI Bioorg Med Chem Lett 22: 3895-9 (2012) AstraZeneca 2D 3D TSV
22608962 59 Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes.EBI Bioorg Med Chem Lett 22: 3873-8 (2012) AstraZeneca 2D 3D TSV
22608961 46 Identification of a phenylacylsulfonamide series of dual Bcl-2/Bcl-xL antagonists.EBI Bioorg Med Chem Lett 22: 3946-50 (2012) Bristol-Myers Squibb Research 2D 3D TSV
22608920 4 Synthesis and evaluation of 11ß-(4-substituted phenyl) estradiol analogs: transition from estrogen receptor agonists to antagonists.EBI Bioorg Med Chem 20: 3768-80 (2012) Northeastern University 2D 3D TSV
22608919 3 5-(5-(6-[(11)C]methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)pyridin-2-yl)-1H-indole as a potential PET radioligand for imaging cerebrala7-nAChR in mice.EBI Bioorg Med Chem 20: 3698-702 (2012) The Johns Hopkins University School of Medicine 2D 3D TSV
22608762 25 Synthesis and antidepressant activity of arylalkanol-piperidine derivatives as triple reuptake inhibitors.EBI Eur J Med Chem 54: 123-36 (2012) Shanghai Institute of Pharmaceutical Industry 2D 3D TSV
22608393 64 Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.EBI Bioorg Med Chem Lett 22: 3951-6 (2012) Bristol-Myers Squibb Research 2D 3D TSV
22608391 12 Towards a KCC2 blocker pharmacophore model.EBI Bioorg Med Chem Lett 22: 3978-82 (2012) UCB Pharma 2D 3D TSV
22607880 54 Identification of novel benzimidazole derivatives as inhibitors of leukotriene biosynthesis by virtual screening targeting 5-lipoxygenase-activating protein (FLAP).EBI Bioorg Med Chem 20: 3728-41 (2012) Gazi University 2D 3D TSV
22607877 38 Design, synthesis and biological evaluation of novel amino acid ureido derivatives as aminopeptidase N/CD13 inhibitors.EBI Bioorg Med Chem 20: 3807-15 (2012) Shandong University 2D 3D TSV
22607697 1 Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis.BDB Biochemistry 51: 4868-79 (2012) The University of Auckland 2D 3D TSV
22607684 50 7-Azabicyclo[2.2.1]heptane as a scaffold for the development of selective sigma-2 (s2) receptor ligands.EBI Bioorg Med Chem Lett 22: 4059-63 (2012) The University of Sydney 2D 3D TSV
22607683 19 5-Cyano-6-oxo-1,6-dihydro-pyrimidines as potent antagonists targeting exchange proteins directly activated by cAMP.EBI Bioorg Med Chem Lett 22: 4038-43 (2012) University of Texas Medical Branch 2D 3D TSV
22607682 47 Sulfonyl-morpholino-pyrimidines: SAR and development of a novel class of selective mTOR kinase inhibitor.EBI Bioorg Med Chem Lett 22: 4163-8 (2012) AstraZeneca 2D 3D TSV
22607677 8 Identification of chalcones as potent and selective PDE5A1 inhibitors.EBI Bioorg Med Chem Lett 22: 3983-7 (2012) Youai Co., Ltd 2D 3D TSV
22607676 47 Synthesis and SAR of selective small molecule neuropeptide Y Y2 receptor antagonists.EBI Bioorg Med Chem Lett 22: 3916-20 (2012) The Scripps Research Institute 2D 3D TSV
22607673 34 Development of a novel, CNS-penetrant, metabotropic glutamate receptor 3 (mGlu3) NAM probe (ML289) derived from a closely related mGlu5 PAM.EBI Bioorg Med Chem Lett 22: 3921-5 (2012) Vanderbilt University Medical Center 2D 3D TSV
22607672 28 MK-8825: a potent and selective CGRP receptor antagonist with good oral activity in rats.EBI Bioorg Med Chem Lett 22: 3941-5 (2012) Merck Research Laboratories 2D 3D TSV
22607670 34 Interactions of N-{[2-(4-phenyl-piperazin-1-yl)-ethyl]-phenyl}-2-aryl-2-yl-acetamides and 1-{[2-(4-phenyl-piperazin-1-yl)-ethyl]-phenyl}-3-aryl-2-yl-ureas with dopamine D2 and 5-hydroxytryptamine 5HT(1A) receptors.EBI Bioorg Med Chem Lett 22: 3967-72 (2012) University of Belgrade 2D 3D TSV
22607669 45 Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors.EBI Bioorg Med Chem Lett 22: 4033-7 (2012) Biogen Idec Inc. 2D 3D TSV
22607668 66 N-Methyl-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamides as a novel class of cannabinoid receptors agonists with low CNS penetration.EBI Bioorg Med Chem Lett 22: 3884-9 (2012) AstraZeneca 2D 3D TSV
22607152 7 Kallikrein protease activated receptor (PAR) axis: an attractive target for drug development.EBI J Med Chem 55: 6669-86 (2012) Universit£ degli Studi di Napoli Federico II 2D 3D TSV
22607122 38 Discovery of highly potent human deoxyuridine triphosphatase inhibitors based on the conformation restriction strategy.EBI J Med Chem 55: 5483-96 (2012) Taiho Pharmaceutical Co. Ltd. 2D 3D TSV
22595177 14 Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening.EBI Bioorg Med Chem Lett 22: 4004-9 (2012) East China University of Science and Technology 2D 3D TSV
22595176 31 Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors.EBI Bioorg Med Chem Lett 22: 4089-93 (2012) Amgen Inc. 2D 3D TSV
22595175 18 N-Acyl and N-sulfonyloxazolidine-2,4-diones are pseudo-irreversible inhibitors of serine proteases.EBI Bioorg Med Chem Lett 22: 3993-7 (2012) University of Lisbon 2D 3D TSV
22595173 68 The discovery and development of selective 3-fluoro-4-aryloxyallylamine inhibitors of the amine oxidase activity of semicarbazide-sensitive amine oxidase/vascular adhesion protein-1 (SSAO/VAP-1).EBI Bioorg Med Chem Lett 22: 3935-40 (2012) Pharmaxis Ltd. 2D 3D TSV
22594690 80 A selective, orally bioavailable 1,2,4-triazolo[1,5-a]pyridine-based inhibitor of Janus kinase 2 for use in anticancer therapy: discovery of CEP-33779.EBI J Med Chem 55: 5243-54 (2012) Cephalon, Inc. 2D 3D TSV
22594609 30 Structure-activity relationship study of selective excitatory amino acid transporter subtype 1 (EAAT1) inhibitor 2-amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (UCPH-101) and absolute configurational assignment using infrared and vibrational circEBI J Med Chem 55: 5403-12 (2012) University of Copenhagen 2D 3D TSV
22593037 8 Potent inhibition of human sulfotransferase 1A1 by 17a-ethinylestradiol: role of 3'-phosphoadenosine 5'-phosphosulfate binding and structural rearrangements in regulating inhibition and activity.EBI Drug Metab Dispos 40: 1588-95 (2012) University of Alabama at Birmingham 2D 3D TSV
22591730 22 Thieno[3,2-d]pyrimidin-4(3H)-one derivatives as PDK1 inhibitors discovered by fragment-based screening.EBI Bioorg Med Chem Lett 22: 4023-7 (2012) S*BIO PTE LTD 2D 3D TSV
22591648 78 Evaluation of synthetic acridones and 4-quinolinones as potent inhibitors of cathepsins L and V.EBI Eur J Med Chem 54: 10-21 (2012) Universidade Federal de S£o Carlos 2D 3D TSV
22591441 29 Discovery of selective LRRK2 inhibitors guided by computational analysis and molecular modeling.EBI J Med Chem 55: 5536-45 (2012) Genentech 2D 3D TSV
22591402 127 Identification of imidazo-pyrrolopyridines as novel and potent JAK1 inhibitors.EBI J Med Chem 55: 5901-21 (2012) Argenta Discovery Ltd. 2D 3D TSV
22591317 5 Impacts of some antibiotics on human serum paraoxonase 1 activity.BDB J Enzyme Inhib Med Chem 28: 758-64 (2013) Atatürk University 2D 3D TSV
22591063 12 Synthesis and nicotinic receptor activity of chemical space analogues of N-(3R)-1-azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) and 1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid 4-bromophenyl ester (SSR180711).EBI J Med Chem 55: 4605-18 (2012) University of Berne 2D 3D TSV
22589534 28 Discovery of a Novel Allosteric Modulator of 5-HT3 Receptors: INHIBITION AND POTENTIATION OF CYS-LOOP RECEPTOR SIGNALING THROUGH A CONSERVED TRANSMEMBRANE INTERSUBUNIT SITE.BDB J Biol Chem 287: 25241-54 (2012) University of Copenhagen 2D 3D TSV
22587986 26 The development, characterization, and application of an OATP1B1 inhibition assay in drug discovery.EBI Drug Metab Dispos 40: 1641-8 (2012) Bristol-Myers Squibb 2D 3D TSV
22587443 55 Synthesis and structure-activity relationships of pyrazolo[1,5-a]pyridine derivatives: potent and orally active antagonists of corticotropin-releasing factor 1 receptor.EBI J Med Chem 55: 5255-69 (2012) Eisai Co., Ltd. 2D 3D TSV
22583779 6 Synthesis, in vitro and in silico screening of ethyl 2-(6-substituted benzo[d]thiazol-2-ylamino)-2-oxoacetates as protein-tyrosine phosphatase 1B inhibitors.EBI Eur J Med Chem 53: 346-55 (2012) Universidad Aut£noma del Estado de Morelos 2D 3D TSV
22583669 1 Synthesis, biological evaluation and 3D-QSAR studies of novel 4,5-dihydro-1H-pyrazole niacinamide derivatives as BRAF inhibitors.EBI Bioorg Med Chem 20: 3746-55 (2012) Nanjing University 2D 3D TSV
22583618 8 Kappa agonist CovX-Bodies.EBI Bioorg Med Chem Lett 22: 4173-8 (2012) Pfizer Inc. 2D 3D TSV
22583617 12 E297G mutated bile salt export pump (BSEP) function enhancers derived from GW4064: structural development study and separation from farnesoid X receptor-agonistic activity.EBI Bioorg Med Chem Lett 22: 3962-6 (2012) The University of Tokyo 2D 3D TSV
22583616 67 Identification of benzoxazole analogs as novel, S1P(3) sparing S1P(1) agonists.EBI Bioorg Med Chem Lett 22: 3973-7 (2012) GlaxoSmithKline Pharmaceuticals 2D 3D TSV
22583019 6 Substrates for efficient fluorometric screening employing the NAD-dependent sirtuin 5 lysine deacylase (KDAC) enzyme.EBI J Med Chem 55: 5582-90 (2012) Technical University of Denmark 2D 3D TSV
22582973 21 Integrated virtual screening for the identification of novel and selective peroxisome proliferator-activated receptor (PPAR) scaffolds.EBI J Med Chem 55: 4978-89 (2012) Trinity College 2D 3D TSV
22582136 8 Hydrophobic Interactions Improve Selectivity to ERa for Ben-zothiophene SERMs.EBI ACS Med Chem Lett 3: 207-210 (2012) TBA 2D 3D TSV
22579620 36 Inhibition of thioredoxin reductase by a novel series of bis-1,2-benzisoselenazol-3(2H)-ones: Organoselenium compounds for cancer therapy.EBI Bioorg Med Chem 20: 3816-27 (2012) Peking University 2D 3D TSV
22579615 19 Synthesis and evaluation of boronic acids as inhibitors of Penicillin Binding Proteins of classes A, B and C.EBI Bioorg Med Chem 20: 3915-24 (2012) Universit£ de Li£ge 2D 3D TSV
22579487 53 Synthesis and structure-activity relationship of aminopyridines with substituted benzoxazoles as c-Met kinase inhibitors.EBI Bioorg Med Chem Lett 22: 4044-8 (2012) Korea Research Institute of Chemical Technology 2D 3D TSV
22579486 80 Acylprolinamides: a new class of peptide deformylase inhibitors with in vivo antibacterial activity.EBI Bioorg Med Chem Lett 22: 4028-32 (2012) GlaxoSmithKline 2D 3D TSV
22579484 6 Ethyl 2,4,6-trihydroxybenzoate is an agonistic ligand for liver X receptor that induces cholesterol efflux from macrophages without affecting lipid accumulation in HepG2 cells.EBI Bioorg Med Chem Lett 22: 4094-9 (2012) Korea University 2D 3D TSV
22579422 31 Structure-activity relationships of trimethoxybenzyl piperazine N-type calcium channel inhibitors.EBI Bioorg Med Chem Lett 22: 4153-8 (2012) Zalicus Pharmaceuticals Ltd 2D 3D TSV
22579420 45 Total synthesis and dual PPARa/¿ agonist effects of amorphastilbol and its synthetic derivatives.EBI Bioorg Med Chem Lett 22: 4122-6 (2012) Korea Institute of Science and Technology 2D 3D TSV
22578786 40 Microwave assisted synthesis of spirocyclic pyrrolidines -s1 receptor ligands with modified benzene-N-distance.EBI Eur J Med Chem 53: 327-36 (2012) Institut f£r Pharmazeutische und Medizinische Chemie 2D 3D TSV
22578490 35 Synthesis and evaluation of 4- and 5-pyridazin-3-one phenoxypropylamine analogues as histamine-3 receptor antagonists.EBI Bioorg Med Chem 20: 3880-6 (2012) Cephalon, Inc. 2D 3D TSV
22578460 4 Identification of blapsins A and B as potent small-molecule 14-3-3 inhibitors from the insect Blaps japanensis.EBI Bioorg Med Chem Lett 22: 4179-81 (2012) Chinese Academy of Sciences 2D 3D TSV
22578458 84 Evaluation of endo- and exo-aryl-substitutions and central scaffold modifications on diphenyl substituted alkanes as 5-lipoxygenase activating protein inhibitors.EBI Bioorg Med Chem Lett 22: 4133-8 (2012) Merck Research Laboratories 2D 3D TSV
22575869 61 Structure-activity relationship of a series of non peptidic RGD integrin antagonists targetinga5ß1: part 1.EBI Bioorg Med Chem Lett 22: 4111-6 (2012) AstraZeneca 2D 3D TSV
22575050 40 Design, synthesis, and evaluation of 3,5-disubstituted 7-azaindoles as Trk inhibitors with anticancer and antiangiogenic activities.EBI J Med Chem 55: 5337-49 (2012) Korea Advanced Institute of Science and Technology (KAIST) 2D 3D TSV
22575017 1 Antitumor agent calixarene 0118 targets human galectin-1 as an allosteric inhibitor of carbohydrate binding.EBI J Med Chem 55: 5121-9 (2012) University of Minnesota Health Sciences Center 2D 3D TSV
22574973 36 Identification of a crucial amino acid in the helix position 6.51 of human tachykinin neurokinin 1 and 3 receptors contributing to the insurmountable mode of antagonism by dual NK1/NK3 antagonists.EBI J Med Chem 55: 5061-76 (2012) F. Hoffmann-La Roche AG 2D 3D TSV
22572583 49 Structure guided P1' modifications of HEA derivedß-secretase inhibitors for the treatment of Alzheimer's disease.EBI Bioorg Med Chem Lett 22: 3607-11 (2012) Envoy Therapeutics 2D 3D TSV
22572580 26 Synthesis, biological evaluation, and molecular docking studies of N,1,3-triphenyl-1H-pyrazole-4-carboxamide derivatives as anticancer agents.EBI Bioorg Med Chem Lett 22: 3589-93 (2012) Nanjing University 2D 3D TSV
22572579 38 Thieno[3,2-b]thiophene-2-carboxylic acid derivatives as GPR35 agonists.EBI Bioorg Med Chem Lett 22: 4148-52 (2012) Corning Inc. 2D 3D TSV
22572578 124 Structure-activity relationship of a series of non peptidic RGD integrin antagonists targetinga5ß1: part 2.EBI Bioorg Med Chem Lett 22: 4117-21 (2012) AstraZeneca 2D 3D TSV
22571451 46 Indole-2-carboxamides as allosteric modulators of the cannabinoid CB1 receptor.EBI J Med Chem 55: 5627-31 (2012) Sapienza Universit£ di Roma 2D 3D TSV
22570300 3 Peptoid-Peptide hybrid ligands targeting the polo box domain of polo-like kinase 1.BDB Chembiochem 13: 1291-6 (2012) Frederick National Lab 2D 3D TSV
22568637 158 Water-soluble pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines as human A3 adenosine receptor antagonists.EBI J Med Chem 55: 5380-90 (2012) Universit£ di Ferrara 2D 3D TSV
22564381 27 Pyrazole[3,4-e][1,4]thiazepin-7-one derivatives as a novel class of Farnesoid X Receptor (FXR) agonists.EBI Bioorg Med Chem 20: 3429-45 (2012) Universit£ di Perugia 2D 3D TSV
22564380 624 Activity landscape modeling of PPAR ligands with dual-activity difference maps.EBI Bioorg Med Chem 20: 3523-32 (2012) Universidad Nacional Aut£noma de M£xico 2D 3D TSV
22564207 44 Discovery of an orally efficacious inhibitor of anaplastic lymphoma kinase.EBI J Med Chem 55: 4580-93 (2012) Cephalon, Inc. 2D 3D TSV
22563729 80 Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators.EBI J Med Chem 55: 4640-51 (2012) University of Wisconsin-Milwaukee 2D 3D TSV
22563707 27 A prospective cross-screening study on G-protein-coupled receptors: lessons learned in virtual compound library design.EBI J Med Chem 55: 5311-25 (2012) Radboud University Nijmegen Medical Centre 2D 3D TSV
22560838 7 Radiosynthesis of a¹8F-labeled 2,3-diarylsubstituted indole via McMurry coupling for functional characterization of cyclooxygenase-2 (COX-2) in vitro and in vivo.EBI Bioorg Med Chem 20: 3410-21 (2012) Helmholtz-Zentrum Dresden-Rossendorf 2D 3D TSV
22560627 70 2-Anilino-4-(benzimidazol-2-yl)pyrimidines--a multikinase inhibitor scaffold with antiproliferative activity toward cancer cell lines.EBI Eur J Med Chem 53: 254-63 (2012) Technische Universit£t Braunschweig 2D 3D TSV
22560585 16 Discovery and evaluation of selective N-type calcium channel blockers: 6-unsubstituted-1,4-dihydropyridine-5-carboxylic acid derivatives.EBI Bioorg Med Chem Lett 22: 3639-42 (2012) Ajinomoto Pharmaceuticals Co. Ltd 2D 3D TSV
22560583 48 Design, synthesis, and structure-activity relationships of novel spiro-piperidines as acetyl-CoA carboxylase inhibitors.EBI Bioorg Med Chem Lett 22: 3643-7 (2012) Takeda Pharmaceutical Company, Ltd 2D 3D TSV
22560567 82 Discovery of XL413, a potent and selective CDC7 inhibitor.EBI Bioorg Med Chem Lett 22: 3727-31 (2012) Exelixis 2D 3D TSV
22560473 16 Design, synthesis and biological evaluation of potent NAD+-dependent DNA ligase inhibitors as potential antibacterial agents. Part I: aminoalkoxypyrimidine carboxamides.EBI Bioorg Med Chem Lett 22: 3693-8 (2012) Vertex Pharmaceuticals, Inc. 2D 3D TSV
22560471 10 Use of libraries to access new chemical space: applications to CRTH2.EBI Bioorg Med Chem Lett 22: 3682-7 (2012) Pfizer Inc. 2D 3D TSV
22560469 25 Synthesis and SAR of tetrahydroisoquinolines as Rev-erba agonists.EBI Bioorg Med Chem Lett 22: 3739-42 (2012) The Scripps Research Institute 2D 3D TSV
22559926 6 Preparation of 3-substituted-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amines as RET kinase inhibitors.EBI J Med Chem 55: 4872-6 (2012) University of Gothenburg 2D 3D TSV
22559880 52 Structure-guided design of A(3) adenosine receptor-selective nucleosides: combination of 2-arylethynyl and bicyclo[3.1.0]hexane substitutions.EBI J Med Chem 55: 4847-60 (2012) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
22554495 10 Synthesis and in vitro characterization of trans- and cis-[(18)F]-4-methylbenzyl 4-[(pyrimidin-2-ylamino)methyl]-3-fluoropiperidine-1-carboxylates as new potential PET radiotracer candidates for the NR2B subtype N-methyl-D-aspartate receptor.EBI Eur J Med Chem 53: 408-15 (2012) CEA 2D 3D TSV
22554206 33 Discovery of pyrroloaminopyrazoles as novel PAK inhibitors.EBI J Med Chem 55: 4728-39 (2012) Pfizer Inc. 2D 3D TSV
22552008 7 Cereblon is a direct protein target for immunomodulatory and antiproliferative activities of lenalidomide and pomalidomide.BDB Leukemia 26: 2326-35 (2012) Celgene 2D 3D TSV
22551631 18 Automated generation of turn mimetics: proof of concept study for the MC4 receptor.EBI Bioorg Med Chem 20: 3565-74 (2012) Neurocrine Biosciences 2D 3D TSV
22551629 72 Synthesis and biological evaluation of a class of 5-benzylidene-2-phenyl-thiazolinones as potent 5-lipoxygenase inhibitors.EBI Bioorg Med Chem 20: 3575-83 (2012) ZAFES/LiFF/OSF Goethe-University Frankfurt 2D 3D TSV
22551018 68 Discovery of checkpoint kinase inhibitor (S)-5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by structure-based design and optimization of thiophenecarboxamide ureas.EBI J Med Chem 55: 5130-42 (2012) AstraZeneca 2D 3D TSV
22548457 60 Design, synthesis, and pharmacological characterization of indol-3-ylacetamides, indol-3-yloxoacetamides, and indol-3-ylcarboxamides: potent and selective CB2 cannabinoid receptor inverse agonists.EBI J Med Chem 55: 5391-402 (2012) Universit£ degli Studi di Siena 2D 3D TSV
22548439 9 Rapid identification of a novel small molecule phosphodiesterase 10A (PDE10A) tracer.EBI J Med Chem 55: 4776-87 (2012) Amgen Inc. 2D 3D TSV
22548365 293 Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases.EBI J Med Chem 55: 5188-219 (2012) Amgen Inc. 2D 3D TSV
22548342 210 Discovery of a novel series of potent and orally bioavailable phosphoinositide 3-kinase¿ inhibitors.EBI J Med Chem 55: 5467-82 (2012) Exelixis 2D 3D TSV
22546675 24 Wake promoting agents: search for next generation modafinil, lessons learned: part III.EBI Bioorg Med Chem Lett 22: 3751-3 (2012) Cephalon, Inc. 2D 3D TSV
22546671 9 Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.EBI Bioorg Med Chem Lett 22: 3795-9 (2012) Pfizer Inc. 2D 3D TSV
22546668 30 Structure-activity relationships and molecular modeling of the N-(3-pivaloyloxy-2-benzylpropyl)-N'-[4-(methylsulfonylamino)benzyl] thiourea template for TRPV1 antagonism.EBI Bioorg Med Chem Lett 22: 3656-60 (2012) Seoul National University 2D 3D TSV
22546206 162 Synthesis and evaluation of¿-lactam analogs of PGE2 as EP4 and EP2/EP4 agonists.EBI Bioorg Med Chem 20: 3502-22 (2012) Minase Research Institute 2D 3D TSV
22546204 9 Recent developments and biological activities of thiazolidinone derivatives: a review.EBI Bioorg Med Chem 20: 3378-95 (2012) Dr. Hari Singh Gour University 2D 3D TSV
22545941 14 Design, synthesis and biological evaluation of novel L-isoserine tripeptide derivatives as aminopeptidase N inhibitors.BDB J Enzyme Inhib Med Chem 28: 717-26 (2013) Shandong University 2D 3D TSV
22545939 5 Synthesis, activity evaluation, and docking analysis of barbituric acid aryl hydrazone derivatives as RSK2 inhibitors.BDB J Enzyme Inhib Med Chem 28: 747-52 (2013) East China University of Science and Technology 2D 3D TSV
22545924 44 Targeting GSK3 from Ustilago maydis: Type-II Kinase Inhibitors as Potential Antifungals.BDB ACS Chem Biol 7: 1257-67 (2012) Technische Universität Dortmund 2D 3D TSV
22545772 100 Use of small-molecule crystal structures to address solubility in a novel series of G protein coupled receptor 119 agonists: optimization of a lead and in vivo evaluation.EBI J Med Chem 55: 5361-79 (2012) AstraZeneca 2D 3D TSV
22543028 39 Design and synthesis of new tetrahydroquinolines derivatives as CETP inhibitors.EBI Bioorg Med Chem Lett 22: 3671-5 (2012) Centro de Investigaci�n Lilly 2D 3D TSV
22543026 6 Kinase inhibitory potencies and in vitro antiproliferative activities of N-10 substituted pyrrolo[2,3-a]carbazole derivatives.EBI Bioorg Med Chem Lett 22: 3807-9 (2012) Clermont Universit£ 2D 3D TSV
22542283 2 Lipophilic amines as potent inhibitors of N-acylethanolamine-hydrolyzing acid amidase.EBI Bioorg Med Chem 20: 3658-65 (2012) Kobe Pharmaceutical University 2D 3D TSV
22542282 25 Discovery of novel indane derivatives as liver-selective thyroid hormone receptorß (TRß) agonists for the treatment of dyslipidemia.EBI Bioorg Med Chem 20: 3622-34 (2012) Kissei Pharmaceutical Co., Ltd 2D 3D TSV
22542194 22 Discovery of a series of 2-(1H-pyrazol-1-yl)pyridines as ALK5 inhibitors with potential utility in the prevention of dermal scarring.EBI Bioorg Med Chem Lett 22: 3392-7 (2012) Pfizer Inc. 2D 3D TSV
22542019 44 Reexamining hydroxamate inhibitors of botulinum neurotoxin serotype A: extending towards theß-exosite.EBI Bioorg Med Chem Lett 22: 3754-7 (2012) Fox Chase Chemical Diversity Center 2D 3D TSV
22542012 155 The design, synthesis, and biological evaluation of PIM kinase inhibitors.EBI Bioorg Med Chem Lett 22: 3732-8 (2012) Exelixis 2D 3D TSV
22542010 31 Discovery of a novel melanin concentrating hormone receptor 1 (MCHR1) antagonist with reduced hERG inhibition.EBI Bioorg Med Chem Lett 22: 3781-5 (2012) Amgen San Francisco 2D 3D TSV
22542009 102 Discovery and optimization of benzenesulfonanilide derivatives as a novel class of 11ß-HSD1 inhibitors.EBI Bioorg Med Chem Lett 22: 3786-90 (2012) Amgen Inc. 2D 3D TSV
22541394 30 Appraisal of GABA and PABA as linker: design and synthesis of novel benzamide based histone deacetylase inhibitors.EBI Eur J Med Chem 53: 390-7 (2012) Guru Ghasidas University 2D 3D TSV
22541393 1 A variant peptide of buffalo colostrumß-lactoglobulin inhibits angiotensin I-converting enzyme activity.EBI Eur J Med Chem 53: 211-9 (2012) University of Mysore 2D 3D TSV
22541068 73 Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions.EBI J Med Chem 55: 4740-63 (2012) Uppsala University 2D 3D TSV
22541041 84 Development of LC-MS/MS-based receptor occupancy tracers and positron emission tomography radioligands for the nociceptin/orphanin FQ (NOP) receptor.EBI J Med Chem 55: 4955-67 (2012) Centro de Investigaci�n Lilly 2D 3D TSV
22540974 67 A new class of highly potent matrix metalloproteinase inhibitors based on triazole-substituted hydroxamates: (radio)synthesis and in vitro and first in vivo evaluation.EBI J Med Chem 55: 4714-27 (2012) University Hospital M£nster 2D 3D TSV
22540945 19 Rational evolution of a novel type of potent and selective proviral integration site in Moloney murine leukemia virus kinase 1 (PIM1) inhibitor from a screening-hit compound.EBI J Med Chem 55: 5151-64 (2012) The University of Tokyo 2D 3D TSV
22537682 6 Inverse Virtual Screening allows the discovery of the biological activity of natural compounds.EBI Bioorg Med Chem 20: 3596-602 (2012) Universit£ di Salerno 2D 3D TSV
22537678 8 3-Deoxy-3,4-dehydro analogs of XM462. Preparation and activity on sphingolipid metabolism and cell fate.EBI Bioorg Med Chem 20: 3173-9 (2012) Institute for Advanced Chemistry of Catalonia 2D 3D TSV
22537450 54 Discovery of cariprazine (RGH-188): a novel antipsychotic acting on dopamine D3/D2 receptors.EBI Bioorg Med Chem Lett 22: 3437-40 (2012) Gedeon Richter Plc 2D 3D TSV
22537178 5 Charting, navigating, and populating natural product chemical space for drug discovery.EBI J Med Chem 55: 5989-6001 (2012) Max Planck Institute of Molecular Physiology 2D 3D TSV
22537153 10 Chemocentric informatics approach to drug discovery: identification and experimental validation of selective estrogen receptor modulators as ligands of 5-hydroxytryptamine-6 receptors and as potential cognition enhancers.EBI J Med Chem 55: 5704-19 (2012) University of North Carolina at Chapel Hill 2D 3D TSV
22537109 25 Identification of a novel family of BRAF(V600E) inhibitors.EBI J Med Chem 55: 5220-30 (2012) University of Pennsylvania 2D 3D TSV
22536944 91 Synthesis and biological evaluation of the first dual tyrosyl-DNA phosphodiesterase I (Tdp1)-topoisomerase I (Top1) inhibitors.EBI J Med Chem 55: 4457-78 (2012) Purdue University 2D 3D TSV
22534184 87 Discovery, design and synthesis of Y-shaped peroxisome proliferator-activated receptord agonists as potent anti-obesity agents in vivo.EBI Eur J Med Chem 53: 190-202 (2012) Seoul National University 2D 3D TSV
22533986 181 Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors.EBI J Med Chem 55: 5291-310 (2012) ArQule Inc. 2D 3D TSV
22533875 11 Mitigating heterocycle metabolism in drug discovery.EBI J Med Chem 55: 6002-20 (2012) Amgen, Inc 2D 3D TSV
22533818 84 Identification of glycogen synthase kinase-3 inhibitors with a selective sting for glycogen synthase kinase-3a.EBI J Med Chem 55: 4407-24 (2012) Technische Universit£t Darmstadt 2D 3D TSV
22533316 10 Cytotoxic effects of combination of oxidosqualene cyclase inhibitors with atorvastatin in human cancer cells.EBI J Med Chem 55: 4990-5002 (2012) Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL) 2D 3D TSV
22531045 2 In vitro hepatotoxicity and cytochrome P450 induction and inhibition characteristics of carnosic acid, a dietary supplement with antiadipogenic properties.EBI Drug Metab Dispos 40: 1263-7 (2012) Amgen Inc. 2D 3D TSV
22525315 1 Ianthellamide A, a selective kynurenine-3-hydroxylase inhibitor from the Australian marine sponge Ianthella quadrangulata.EBI Bioorg Med Chem Lett 22: 3398-401 (2012) Griffith University 2D 3D TSV
22525314 159 Acylated Gly-(2-cyano)pyrrolidines as inhibitors of fibroblast activation protein (FAP) and the issue of FAP/prolyl oligopeptidase (PREP)-selectivity.EBI Bioorg Med Chem Lett 22: 3412-7 (2012) University of Antwerp (UA) 2D 3D TSV
22525313 30 Tetrahydro-naphthols as orally available TRPV1 inhibitors.EBI Bioorg Med Chem Lett 22: 3408-11 (2012) Bayer Yakuhin, Ltd 2D 3D TSV
22524677 6 Interaction of superoxide dismutase with the glycine zipper regions of ß-amyloid peptides: is there an implication towards Alzheimer's disease and oxidative stress?BDB J Enzyme Inhib Med Chem 28: 727-33 (2013) Rhodes University 2D 3D TSV
22524676 8 The efficient expression of human fibroblast collagenase in Escherichia coli and the discovery of flavonoid inhibitors.BDB J Enzyme Inhib Med Chem 28: 741-6 (2013) East China University of Science and Technology 2D 3D TSV
22524527 13 Structure-based design of novel inhibitors of the MDM2-p53 interaction.EBI J Med Chem 55: 4936-54 (2012) Amgen Inc. 2D 3D TSV
22524450 24 Discovery of new inhibitors of Cdc25B dual specificity phosphatases by structure-based virtual screening.EBI J Med Chem 55: 4142-58 (2012) Universit£ di Napoli Federico II 2D 3D TSV
22524426 281 Discovery and optimization of new benzimidazole- and benzoxazole-pyrimidone selective PI3Kß inhibitors for the treatment of phosphatase and TENsin homologue (PTEN)-deficient cancers.EBI J Med Chem 55: 4788-805 (2012) Sanofi Research& Development 2D 3D TSV
22524250 12 Imidazolopiperazines: lead optimization of the second-generation antimalarial agents.EBI J Med Chem 55: 4244-73 (2012) Genomics Institute of the Novartis Research Foundation 2D 3D TSV
22523618 16 Synthesis and Evaluation of Metabotropic Glutamate Receptor Subtype 5 Antagonists Based on Fenobam().EBI ACS Med Chem Lett 2: 882-884 (2011) TBA 2D 3D TSV
22522748 1 Hydralazine as a selective probe inactivator of aldehyde oxidase in human hepatocytes: estimation of the contribution of aldehyde oxidase to metabolic clearance.EBI Drug Metab Dispos 40: 1441-8 (2012) Pfizer Inc. 2D 3D TSV
22522007 102 Screening a library of 1600 adamantyl ureas for anti-Mycobacterium tuberculosis activity in vitro and for better physical chemical properties for bioavailability.EBI Bioorg Med Chem 20: 3255-62 (2012) Colorado State University 2D 3D TSV
22521647 56 Conjugates of 5-isoquinolinesulfonylamides and oligo-D-arginine possess high affinity and selectivity towards Rho kinase (ROCK).EBI Bioorg Med Chem Lett 22: 3425-30 (2012) University of Tartu 2D 3D TSV
22521646 38 Novel triazolopyridylbenzamides as potent and selective p38a inhibitors.EBI Bioorg Med Chem Lett 22: 3431-6 (2012) Rhône-Poulenc Rorer 2D 3D TSV
22520630 21 Synthesis, biological evaluation and molecular docking studies of 1,3,4-oxadiazole derivatives as potential immunosuppressive agents.EBI Bioorg Med Chem 20: 3359-67 (2012) Nanjing University 2D 3D TSV
22520259 65 Identification of ETP-46321, a potent and orally bioavailable PI3Ka,d inhibitor.EBI Bioorg Med Chem Lett 22: 3460-6 (2012) Spanish National Cancer Research Centre (CNIO) 2D 3D TSV
22520153 135 Benzothiazoles as probes for the 5HT1A receptor and the serotonin transporter (SERT): a search for new dual-acting agents as potential antidepressants.EBI Eur J Med Chem 53: 124-32 (2012) Florida A&M University 2D 3D TSV
22519963 80 Discovery of a potent and selective GPR120 agonist.EBI J Med Chem 55: 4511-5 (2012) University of Southern Denmark 2D 3D TSV
22517972 40 Sequential metabolism of AMG 487, a novel CXCR3 antagonist, results in formation of quinone reactive metabolites that covalently modify CYP3A4 Cys239 and cause time-dependent inhibition of the enzyme.EBI Drug Metab Dispos 40: 1429-40 (2012) Amgen, Inc. 2D 3D TSV
22516672 47 Synthesis, biological evaluation and molecular modeling study of pyrazole and pyrazoline derivatives as selective COX-2 inhibitors and anti-inflammatory agents. Part 2.EBI Bioorg Med Chem 20: 3306-16 (2012) University of Mansoura 2D 3D TSV
22516424 7 The synthesis of 2,5-bis(4-amidinophenyl)thiophene derivatives providing submicromolar-range inhibition of the botulinum neurotoxin serotype A metalloprotease.EBI Eur J Med Chem 53: 374-9 (2012) University of Belgrade 2D 3D TSV
22516282 23 Synthesis and biological activity of 2-aminothiazoles as novel inhibitors of PGE2 production in cells.EBI Bioorg Med Chem Lett 22: 3567-70 (2012) The University of Arizona 2D 3D TSV
22516281 10 Practical access to four stereoisomers of naftidrofuryl and their binding affinity towards 5-hydroxytryptamine 2A receptor.EBI Bioorg Med Chem Lett 22: 3441-4 (2012) China Pharmaceutical University 2D 3D TSV
22515405 39 Thiophene bioisosteres of spirocyclics receptor ligands: relationships between substitution pattern ands receptor affinity.EBI J Med Chem 55: 5350-60 (2012) Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster 2D 3D TSV
22515328 17 N-(2-oxo-3-oxetanyl)carbamic acid esters as N-acylethanolamine acid amidase inhibitors: synthesis and structure-activity and structure-property relationships.EBI J Med Chem 55: 4824-36 (2012) Universit£ degli Studi di Urbino Carlo Bo 2D 3D TSV
22512908 6 Synthesis,s1,s2-receptors binding affinity and antiproliferative action of new C1-substituted adamantanes.EBI Bioorg Med Chem 20: 3323-31 (2012) National and Kapodistrian University of Athens 2D 3D TSV
22512907 49 Discovery of potent and orally bioavailable 17ß-hydroxysteroid dehydrogenase type 3 inhibitors.EBI Bioorg Med Chem 20: 3242-54 (2012) Sumitomo Chemical Co., Ltd 2D 3D TSV
22512727 20 Synthesis and carbonic anhydrase inhibitory properties of novel coumarin derivatives.BDB J Enzyme Inhib Med Chem 28: 299-304 (2013) Inonu University 2D 3D TSV
22512696 61 Potent aminocyclitol glucocerebrosidase inhibitors are subnanomolar pharmacological chaperones for treating gaucher disease.EBI J Med Chem 55: 4479-88 (2012) Institut de Qu£mica Avan£ada de Catalunya (IQAC-CSIC) 2D 3D TSV
22512543 72 Tacrine-ferulic acid-nitric oxide (NO) donor trihybrids as potent, multifunctional acetyl- and butyrylcholinesterase inhibitors.EBI J Med Chem 55: 4309-21 (2012) China Pharmaceutical University 2D 3D TSV
22512505 3 Butyl pocket formation in the vitamin D receptor strongly affects the agonistic or antagonistic behavior of ligands.EBI J Med Chem 55: 4373-81 (2012) Showa Pharmaceutical University 2D 3D TSV
22512468 13 Selective thyromimetics using receptor and tissue selectivity approaches: prospects for dyslipidemia.EBI J Med Chem 55: 5649-75 (2012) Zydus Research Centre 2D 3D TSV
22511346 1 Interaction of lapatinib with cytochrome P450 3A5.EBI Drug Metab Dispos 40: 1414-22 (2012) National University of Singapore 2D 3D TSV
22507964 17 Crystal structures of AKR1C3 containing an N-(aryl)amino-benzoate inhibitor and a bifunctional AKR1C3 inhibitor and androgen receptor antagonist. Therapeutic leads for castrate resistant prostate cancer.EBI Bioorg Med Chem Lett 22: 3492-7 (2012) Perelman School of Medicine University of Pennsylvania 2D 3D TSV
22507963 73 Continued optimization of the MLPCN probe ML071 into highly potent agonists of the hM1 muscarinic acetylcholine receptor.EBI Bioorg Med Chem Lett 22: 3467-72 (2012) Vanderbilt University Medical Center 2D 3D TSV
22507962 4 The central valine concept provides an entry in a new class of non peptide inhibitors of the p53-MDM2 interaction.EBI Bioorg Med Chem Lett 22: 3498-502 (2012) Novartis Institutes for BioMedical Research 2D 3D TSV
22507960 26 Synthesis and acrosin inhibitory activity of methyl 5-substituted-1H-benzo[d]imidazol-2-yl carbamate derivatives.EBI Bioorg Med Chem Lett 22: 3554-9 (2012) Second Military Medical University 2D 3D TSV
22507206 21 Discovery of Ipragliflozin (ASP1941): a novel C-glucoside with benzothiophene structure as a potent and selective sodium glucose co-transporter 2 (SGLT2) inhibitor for the treatment of type 2 diabetes mellitus.EBI Bioorg Med Chem 20: 3263-79 (2012) Astellas Pharma Inc. 2D 3D TSV
22506594 20 Selective inhibition of human type-5 17ß-hydroxysteroid dehydrogenase (AKR1C3) by baccharin, a component of Brazilian propolis.EBI J Nat Prod 75: 716-21 (2012) Gifu Pharmaceutical University 2D 3D TSV
22506561 68 Novel steroid inhibitors of glucose 6-phosphate dehydrogenase.EBI J Med Chem 55: 4431-45 (2012) University of Manchester 2D 3D TSV
22506516 29 Discovery of novel allosteric mitogen-activated protein kinase kinase (MEK) 1,2 inhibitors possessing bidentate Ser212 interactions.EBI J Med Chem 55: 4594-604 (2012) Argenta Discovery Ltd. 2D 3D TSV
22506484 6 Structural modifications that alter the P-glycoprotein efflux properties of compounds.EBI J Med Chem 55: 4877-95 (2012) Envoy Therapeutics 2D 3D TSV
22506091 151 Dual-Specificity Phosphatase CDC25A/B Inhibitor Identified from a Focused Library with Nonelectrophilic Core Structure.EBI ACS Med Chem Lett 3: 294-298 (2012) TBA 2D 3D TSV
22503460 37 Structure-activity relationships and key structural feature of pyridyloxybenzene-acylsulfonamides as new, potent, and selective peroxisome proliferator-activated receptor (PPAR)¿ Agonists.EBI Bioorg Med Chem 20: 3332-58 (2012) Takeda Pharmaceutical Company, Ltd 2D 3D TSV
22503453 59 The discovery of 2-fluoro-N-(3-fluoro-4-(5-((4-morpholinobutyl)amino)-1,3,4-oxadiazol-2-yl)phenyl)benzamide, a full agonist of the alpha-7 nicotinic acetylcholine receptor showing efficacy in the novel object recognition model of cognition enhancement.EBI Bioorg Med Chem Lett 22: 3531-4 (2012) GlaxoSmithKline 2D 3D TSV
22503362 35 New description of protein-ligand interactions using a spherical self-organizing map.EBI Bioorg Med Chem 20: 5410-5 (2012) Chugai Pharmaceutical Company 2D 3D TSV
22503250 128 Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity.EBI Bioorg Med Chem Lett 22: 3544-9 (2012) AMRI 2D 3D TSV
22503249 149 Modulation of thermo-transient receptor potential (thermo-TRP) channels by thymol-based compounds.EBI Bioorg Med Chem Lett 22: 3535-9 (2012) Sapienza Universit£ di Roma 2D 3D TSV
22503248 61 Identification of a series of 1,3,4-oxadiazol-2-amines as potent alpha-7 agonists with efficacy in the novel object recognition model of cognition.EBI Bioorg Med Chem Lett 22: 3560-3 (2012) GlaxoSmithKline 2D 3D TSV
22503246 32 Long-acting peptidomimetics based DPP-IV inhibitors.EBI Bioorg Med Chem Lett 22: 3516-21 (2012) Zydus Research Centre 2D 3D TSV
22503231 66 Multipotent MAO and cholinesterase inhibitors for the treatment of Alzheimer's disease: synthesis, pharmacological analysis and molecular modeling of heterocyclic substituted alkyl and cycloalkyl propargyl amine.EBI Eur J Med Chem 52: 251-62 (2012) Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC) 2D 3D TSV
22500977 30 De novo peptide design with C3a receptor agonist and antagonist activities: theoretical predictions and experimental validation.EBI J Med Chem 55: 4159-68 (2012) Princeton University 2D 3D TSV
22500954 99 Discovery of novel 1,2,4-thiadiazole derivatives as potent, orally active agonists of sphingosine 1-phosphate receptor subtype 1 (S1P(1)).EBI J Med Chem 55: 4286-96 (2012) GlaxoSmithKline 2D 3D TSV
22497764 3 Preclinical metabolism of LB42908, a novel farnesyl transferase inhibitor, and its effects on the cytochrome P450 isozyme activities.EBI Bioorg Med Chem Lett 22: 3067-71 (2012) LG Life Sciences R&D Center 2D 3D TSV
22497763 120 Design and optimization of quinazoline derivatives as melanin concentrating hormone receptor 1 (MCHR1) antagonists: part 2.EBI Bioorg Med Chem Lett 22: 3163-7 (2012) Dr. Reddy's Laboratories Ltd 2D 3D TSV
22497762 35 Triazoloamides as potent¿-secretase modulators with reduced hERG liability.EBI Bioorg Med Chem Lett 22: 3140-6 (2012) Merck Research Laboratories Boston 2D 3D TSV
22497761 59 Design, synthesis and structure-activity-relationship of 1,5-tetrahydronaphthyridines as CETP inhibitors.EBI Bioorg Med Chem Lett 22: 3056-62 (2012) Centro de Investigaci�n Lilly 2D 3D TSV
22497760 144 Discovery of new quinoline ether inhibitors with high affinity and selectivity for PDGFR tyrosine kinases.EBI Bioorg Med Chem Lett 22: 3050-5 (2012) AstraZeneca 2D 3D TSV
22497444 55 Discovery and characterization of an inhibitor of glucosylceramide synthase.EBI J Med Chem 55: 4322-35 (2012) Exelixis 2D 3D TSV
22496391 40 Characterization of the in vitro and in vivo metabolism and disposition and cytochrome P450 inhibition/induction profile of saxagliptin in human.EBI Drug Metab Dispos 40: 1345-56 (2012) Bristol-Myers Squibb Research 2D 3D TSV
22494842 18 The design and synthesis of potent, selective benzodiazepine sulfonamide bombesin receptor subtype 3 (BRS-3) agonists with an increased barrier of atropisomerization.EBI Bioorg Med Chem 20: 2845-9 (2012) Merck Research Laboratories 2D 3D TSV
22494098 8 Dabigatran and dabigatran ethyl ester: potent inhibitors of ribosyldihydronicotinamide dehydrogenase (NQO2).EBI J Med Chem 55: 3934-44 (2012) caprotec bioanalytics GmbH 2D 3D TSV
22490229 7 Species-dependent uptake of glycylsarcosine but not oseltamivir in Pichia pastoris expressing the rat, mouse, and human intestinal peptide transporter PEPT1.EBI Drug Metab Dispos 40: 1328-35 (2012) University of Michigan 2D 3D TSV
22490067 69 Optimization of (2,3-dihydro-1-benzofuran-3-yl)acetic acids: discovery of a non-free fatty acid-like, highly bioavailable G protein-coupled receptor 40/free fatty acid receptor 1 agonist as a glucose-dependent insulinotropic agent.EBI J Med Chem 55: 3960-74 (2012) Takeda Pharmaceutical Company Limited 2D 3D TSV
22490048 59 Synthesis, structure-activity relationship, and pharmacological studies of novel melanin-concentrating hormone receptor 1 antagonists 3-aminomethylquinolines: reducing human ether-a-go-go-related gene (hERG) associated liabilities.EBI J Med Chem 55: 4336-51 (2012) Takeda Pharmaceutical Co., Ltd. 2D 3D TSV
22490010 8 A 20S combined with a 22R configuration markedly increases both in vivo and in vitro biological activity of 1a,25-dihydroxy-22-methyl-2-methylene-19-norvitamin D3.EBI J Med Chem 55: 4352-66 (2012) University of Wisconsin-Madison 2D 3D TSV
22489952 38 Synthesis and biological evaluation of 4-phenylquinazoline-2-carboxamides designed as a novel class of potent ligands of the translocator protein.EBI J Med Chem 55: 4506-10 (2012) Universit£ di Salerno 2D 3D TSV
22489897 41 Discovery of novel potent and highly selective glycogen synthase kinase-3ß (GSK3ß) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.EBI J Med Chem 55: 9107-19 (2012) AstraZeneca 2D 3D TSV
22487182 102 Design and optimization of quinazoline derivatives as melanin concentrating hormone receptor 1 (MCHR1) antagonists.EBI Bioorg Med Chem Lett 22: 3157-62 (2012) Dr. Reddy's Laboratories Ltd 2D 3D TSV
22487179 50 Synthesis and SAR of 1,3-thiazolyl thiophene and pyridine derivatives as potent, orally active and S1P3-sparing S1P1 agonists.EBI Bioorg Med Chem Lett 22: 3083-8 (2012) Daiichi Sankyo Co., Ltd 2D 3D TSV
22487176 109 Flavones and structurally related 4-chromenones inhibit carbonic anhydrases by a different mechanism of action compared to coumarins.EBI Bioorg Med Chem Lett 22: 3063-6 (2012) Universit£ degli Studi di Cagliari 2D 3D TSV
22487174 36 Isothiazole and isoxazole fused pyrimidones as PDE7 inhibitors: SAR and pharmacokinetic evaluation.EBI Bioorg Med Chem Lett 22: 3223-8 (2012) Glenmark Pharmaceuticals Limited 2D 3D TSV
22486710 3 Head-to-head prenyl tranferases: anti-infective drug targets.EBI J Med Chem 55: 4367-72 (2012) University of Illinois at Urbana-Champaign 2D 3D TSV
22486652 44 Optimization of adenosine 5'-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening.EBI J Med Chem 55: 4297-308 (2012) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
22483967 38 Rational design, synthesis and anti-proliferative properties of new CB2 selective cannabinoid receptor ligands: an investigation of the 1,8-naphthyridin-2(1H)-one scaffold.EBI Eur J Med Chem 52: 284-94 (2012) Universit£ di Pisa 2D 3D TSV
22483635 1 Chemical synthesis and biological evaluation of triazole derivatives as inhibitors of InhA and antituberculosis agents.EBI Eur J Med Chem 52: 275-83 (2012) CNRS 2D 3D TSV
22483608 2 Synthesis and evaluation of 2-[2-(phenylthiomethyl)-1H-benzo[d] imidazol-1-yl)acetohydrazide derivatives as antitumor agents.EBI Bioorg Med Chem Lett 22: 3122-5 (2012) Sichuan University 2D 3D TSV
22483591 12 Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits.EBI Bioorg Med Chem 20: 2930-9 (2012) Piramal Healthcare Limited 2D 3D TSV
22483590 5 Radiofluorinated histamine H3 receptor antagonist as a potential probe for in vivo PET imaging: radiosynthesis and pharmacological evaluation.EBI Bioorg Med Chem 20: 2889-96 (2012) ETH Zurich (Swiss Federal Institute of Technology) 2D 3D TSV
22483586 10 Moracin M from Morus alba L. is a natural phosphodiesterase-4 inhibitor.EBI Bioorg Med Chem Lett 22: 3261-4 (2012) Sun Yat-Sen University 2D 3D TSV
22483585 28 Quinolinyl- and phenantridinyl-acetamides as bradykinin B1 receptor antagonists.EBI Bioorg Med Chem Lett 22: 3095-9 (2012) Gedeon Richter Plc. 2D 3D TSV
22483584 3 Development of rationally designed DNA N6 adenine methyltransferase inhibitors.EBI Bioorg Med Chem Lett 22: 3079-82 (2012) University of Southampton 2D 3D TSV
22483390 8 An approach for differentiating isozymes. Construction of libraries containing short aromatic peptides as part of a method to design selective inhibitors against lipases.EBI Bioorg Med Chem Lett 22: 3147-51 (2012) Seoul National University 2D 3D TSV
22483089 2 Design, synthesis and biological evaluation of thiazole- and indole-based derivatives for the treatment of type II diabetes.EBI Eur J Med Chem 52: 70-81 (2012) Sichuan University 2D 3D TSV
22482720 8 Pentachlorophenol hydroxylase, a poorly functioning enzyme required for degradation of pentachlorophenol by Sphingobium chlorophenolicum.BDB Biochemistry 51: 3848-60 (2012) University of Colorado Boulder 2D 3D TSV
22480851 6 Discovery of novel 2-piperidinol-3-(arylsulfonyl)quinoxalines as phosphoinositide 3-kinasea (PI3Ka) inhibitors.EBI Bioorg Med Chem 20: 2837-44 (2012) Zhejiang University 2D 3D TSV
22475926 39 Synthesis and biological evaluation of isoxazolo[4,5-d]pyridazin-4-(5H)-one analogues as potent anti-inflammatory agents.EBI Bioorg Med Chem 20: 2912-22 (2012) University of Hacettepe 2D 3D TSV
22475866 19 Novel pyrrolopyrimidine analogues as potent dipeptidyl peptidase IV inhibitors based on pharmacokinetic property-driven optimization.EBI Eur J Med Chem 52: 205-12 (2012) Chinese Academy of Sciences 2D 3D TSV
22475561 42 Synthesis and inhibitory effect of piperine derivates on monoamine oxidase.EBI Bioorg Med Chem Lett 22: 3343-8 (2012) General Hospital of PLA 2D 3D TSV
22475558 82 Discovery of an orally-bioavailable CC Chemokine Receptor 2 antagonist derived from an acyclic diaminoalcohol backbone.EBI Bioorg Med Chem Lett 22: 3311-6 (2012) Bristol-Myers Squibb Company 2D 3D TSV
22475557 75 Synthesis and structure-activity relationships of 1,2,4-triazolo[1,5-a]pyrimidin-7(3H)-ones as novel series of potentß isoform selective phosphatidylinositol 3-kinase inhibitors.EBI Bioorg Med Chem Lett 22: 3198-202 (2012) GlaxoSmithKline 2D 3D TSV
22475308 3 Bis-spirolabdane diterpenoids from Leonotis nepetaefolia.EBI J Nat Prod 75: 728-34 (2012) University of Mississippi 2D 3D TSV
22475216 13 New structure-activity relationships of A- and D-ring modified steroidal aromatase inhibitors: design, synthesis, and biochemical evaluation.EBI J Med Chem 55: 3992-4002 (2012) University of Coimbra 2D 3D TSV
22472693 17 Discovery of a novel acetylcholinesterase inhibitor by structure-based virtual screening techniques.EBI Bioorg Med Chem Lett 22: 3181-7 (2012) China Pharmaceutical University 2D 3D TSV
22472167 11 Studies on gambogic acid (IV): Exploring structure-activity relationship with I¿B kinase-beta (IKKß).EBI Eur J Med Chem 51: 110-23 (2012) China Pharmaceutical University 2D 3D TSV
22472046 40 Inhibition of cholinesterase activity and amyloid aggregation by berberine-phenyl-benzoheterocyclic and tacrine-phenyl-benzoheterocyclic hybrids.EBI Bioorg Med Chem 20: 3038-48 (2012) Sun Yat-sen University 2D 3D TSV
22469703 32 Isoquinoline derivatives as potent CRTH2 receptor antagonists: synthesis and SAR.EBI Bioorg Med Chem Lett 22: 3305-10 (2012) Taisho Pharmaceutical Co., Ltd 2D 3D TSV
22469702 36 Substituted aminopyrimidine protein kinase B (PknB) inhibitors show activity against Mycobacterium tuberculosis.EBI Bioorg Med Chem Lett 22: 3349-53 (2012) MRC Technology 2D 3D TSV
22468999 20 Discovery and optimization of a novel spiropyrrolidine inhibitor ofß-secretase (BACE1) through fragment-based drug design.EBI J Med Chem 55: 9069-88 (2012) Pfizer Inc. 2D 3D TSV
22468970 2 Development of a novel class of glucose transporter inhibitors.EBI J Med Chem 55: 3827-36 (2012) The Ohio State University 2D 3D TSV
22468936 49 Discovery of a novel alpha-7 nicotinic acetylcholine receptor agonist series and characterization of the potent, selective, and orally efficacious agonist 5-(4-acetyl[1,4]diazepan-1-yl)pentanoic acid [5-(4-methoxyphenyl)-1H-pyrazol-3-yl] amide (SEN15924, WAY-361789).EBI J Med Chem 55: 4806-23 (2012) Siena Biotech SpA 2D 3D TSV
22468757 171 Medicinal chemistry of A3 adenosine receptor modulators: pharmacological activities and therapeutic implications.EBI J Med Chem 55: 5676-703 (2012) Universit£ di Ferrara 2D 3D TSV
22468751 2 Inhibition of cysteine proteases by a natural biflavone: behavioral evaluation of fukugetin as papain and cruzain inhibitor.BDB J Enzyme Inhib Med Chem 28: 661-70 (2013) Federal University of São Paulo 2D 3D TSV
22468750 3 Tyrosinase inhibitory activities of the compounds isolated from Neolitsea aciculata (Blume) Koidz.BDB J Enzyme Inhib Med Chem 28: 685-9 (2013) Jeju National University 2D 3D TSV
22468746 10 (3,4-Dihydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone and its derivatives as carbonic anhydrase isoenzymes inhibitors.BDB J Enzyme Inhib Med Chem 28: 402-6 (2013) Atatürk University 2D 3D TSV
22468684 76 Design and synthesis of potent, orally efficacious hydroxyethylamine derivedß-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.EBI J Med Chem 55: 9025-44 (2012) Amgen Inc. 2D 3D TSV
22468639 26 Design and preparation of a potent series of hydroxyethylamine containingß-secretase inhibitors that demonstrate robust reduction of centralß-amyloid.EBI J Med Chem 55: 9009-24 (2012) Amgen Inc. 2D 3D TSV
22465637 48 4-(1-Phenyl-1H-pyrazol-4-yl)quinolines as novel, selective and brain penetrant metabotropic glutamate receptor 4 positive allosteric modulators.EBI Bioorg Med Chem Lett 22: 3235-9 (2012) Lundbeck Research USA, Inc. 2D 3D TSV
22465636 125 Steroidal C-21 heteroaryl thioethers. Part 3: pregn-4-eno-[3,2-c]pyrazole fused A ring modified steroids as selective glucocorticoid receptor modulators (dissociated steroids).EBI Bioorg Med Chem Lett 22: 3291-5 (2012) Merck Research Laboratories 2D 3D TSV
22465635 95 Thienopyridine ureas as dual inhibitors of the VEGF and Aurora kinase families.EBI Bioorg Med Chem Lett 22: 3208-12 (2012) Abbott Laboratories 2D 3D TSV
22465091 28 A novel series of l-2-benzyloxycarbonylamino-8-(2-pyridyl)-disulfidyloctanoic acid derivatives as histone deacetylase inhibitors: design, synthesis and molecular modeling study.EBI Eur J Med Chem 52: 111-22 (2012) Dalian University of Technology 2D 3D TSV
22464687 44 Discovery of novel tricyclic compounds as squalene synthase inhibitors.EBI Bioorg Med Chem 20: 3072-93 (2012) Daiichi Sankyo Co. Ltd 2D 3D TSV
22464684 85 Semisynthetic neoclerodanes as kappa opioid receptor probes.EBI Bioorg Med Chem 20: 3100-10 (2012) The University of Kansas 2D 3D TSV
22464458 8 Novel acridinedione derivatives: design, synthesis, SIRT1 enzyme and tumor cell growth inhibition studies.EBI Bioorg Med Chem Lett 22: 3256-60 (2012) Birla Institute of Technology and Science 2D 3D TSV
22464456 27 X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.EBI Bioorg Med Chem Lett 22: 3296-300 (2012) Sanofi US 2D 3D TSV
22464134 1 Conformationally restricted novel pyrazole derivatives: synthesis of 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles as a new class of PDE4 inhibitors.EBI Bioorg Med Chem Lett 22: 3248-55 (2012) CiVentiChem (India) Private Limited 2D 3D TSV
22464133 5 Penicacids A-C, three new mycophenolic acid derivatives and immunosuppressive activities from the marine-derived fungus Penicillium sp. SOF07.EBI Bioorg Med Chem Lett 22: 3332-5 (2012) Chinese Academy of Sciences 2D 3D TSV
22464132 8 Analogs of the RSK inhibitor SL0101: optimization of in vitro biological stability.EBI Bioorg Med Chem Lett 22: 3244-7 (2012) University of Virginia 2D 3D TSV
22464131 1 Design, synthesis, and biological activity of novel 1,4-disubstituted piperidine/piperazine derivatives as CCR5 antagonist-based HIV-1 entry inhibitors.EBI Bioorg Med Chem Lett 22: 3284-6 (2012) Beijing Institute of Biotechnology 2D 3D TSV
22464130 27 Fused bicycles as arylketone bioisosteres leading to potent, orally active thiadiazole H3 antagonists.EBI Bioorg Med Chem Lett 22: 3354-7 (2012) Merck Research Laboratories 2D 3D TSV
22460951 7 Regulation of circadian behaviour and metabolism by synthetic REV-ERB agonists.EBI Nature 485: 62-68 (2012) The Scripps Research Institute 2D 3D TSV
22460033 85 Novel potent dual inhibitors of CK2 and Pim kinases with antiproliferative activity against cancer cells.EBI Bioorg Med Chem Lett 22: 3327-31 (2012) Cylene Pharmaceuticals 2D 3D TSV
22460029 21 Design, synthesis and structure-activity relationship of N-substituted tropane muscarinic acetylcholine receptor antagonists.EBI Bioorg Med Chem Lett 22: 3366-9 (2012) GlaxoSmithKline 2D 3D TSV
22460026 39 Synthesis of new opioid derivatives with a propellane skeleton and their pharmacology. Part 2: Propellane derivatives with an amide side chain.EBI Bioorg Med Chem Lett 22: 2775-9 (2012) Kitasato University 2D 3D TSV
22460025 12 The chemical synthesis of metabolically stabilized 2-OMe-LPA analogues and preliminary studies of their inhibitory activity toward autotaxin.EBI Bioorg Med Chem Lett 22: 2698-700 (2012) Technical University of Lodz 2D 3D TSV
22459213 29 Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators.EBI Bioorg Med Chem 20: 2982-91 (2012) Chinese Academy of Sciences 2D 3D TSV
22459212 12 Synthesis and biological evaluation of novel human Pin1 inhibitors with benzophenone skeleton.EBI Bioorg Med Chem 20: 2992-9 (2012) Chinese Academy of Medical Sciences& Peking Union Medical College 2D 3D TSV
22458568 37 Structure-guided design, synthesis, and evaluation of guanine-derived inhibitors of the eIF4E mRNA-cap interaction.EBI J Med Chem 55: 3837-51 (2012) Amgen Inc. 2D 3D TSV
22458531 58 Discovery of PG545: a highly potent and simultaneous inhibitor of angiogenesis, tumor growth, and metastasis.EBI J Med Chem 55: 3804-13 (2012) Progen Pharmaceuticals Limited 2D 3D TSV
22455789 32 Synthesis and evaluation of analogues of estrone-3-O-sulfamate as potent steroid sulfatase inhibitors.EBI Bioorg Med Chem 20: 2506-19 (2012) University of Bath 2D 3D TSV
22455444 93 Evaluation of synthetic FK506 analogues as ligands for the FK506-binding proteins 51 and 52.EBI J Med Chem 55: 4114-22 (2012) Max Planck Institute of Psychiatry 2D 3D TSV
22455398 122 Exploration of pipecolate sulfonamides as binders of the FK506-binding proteins 51 and 52.EBI J Med Chem 55: 4123-31 (2012) Max Planck Institute of Psychiatry 2D 3D TSV
22455383 16 Computational design and discovery of"minimally structured" hERG blockers.EBI J Med Chem 55: 4010-4 (2012) University of Bologna 2D 3D TSV
22455312 43 Synthesis, biological evaluation, and structure-activity relationships of a novel class of apurinic/apyrimidinic endonuclease 1 inhibitors.EBI J Med Chem 55: 3101-12 (2012) National Center for Advancing Translational Sciences 2D 3D TSV
22452568 2 Structure-based design of novel benzoxazinorifamycins with potent binding affinity to wild-type and rifampin-resistant mutant Mycobacterium tuberculosis RNA polymerases.EBI J Med Chem 55: 3814-26 (2012) University of Michigan 2D 3D TSV
22452518 22 Discovery of the novel potent and selective FLT3 inhibitor 1-{5-[7-(3- morpholinopropoxy)quinazolin-4-ylthio]-[1,3,4]thiadiazol-2-yl}-3-p-tolylurea and its anti-acute myeloid leukemia (AML) activities in vitro and in vivo.EBI J Med Chem 55: 3852-66 (2012) Sichuan University 2D 3D TSV
22450133 64 Substituted phenoxypropyl-(R)-2-methylpyrrolidine aminomethyl ketones as histamine-3 receptor inverse agonists.EBI Bioorg Med Chem Lett 22: 2807-10 (2012) Cephalon, Inc. 2D 3D TSV
22450131 8 A new pancreatic lipase inhibitor from Broussonetia kanzinoki.EBI Bioorg Med Chem Lett 22: 2760-3 (2012) Chungbuk National University 2D 3D TSV
22450130 87 Design and synthesis of potent, isoxazole-containing renin inhibitors.EBI Bioorg Med Chem Lett 22: 2670-4 (2012) Merck Frosst Centre for Therapeutic Research 2D 3D TSV
22450128 38 Design and synthesis of 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-1H-quinolin-2-ones as VEGFR-2 kinase inhibitors.EBI Bioorg Med Chem Lett 22: 2837-42 (2012) Korea Research Institute of Chemical Technology 2D 3D TSV
22450127 64 Pyrazolopyrimidines as dual Akt/p70S6K inhibitors.EBI Bioorg Med Chem Lett 22: 2693-7 (2012) Exelixis 2D 3D TSV
22449023 9 Structure-activity relationship of nonacidic quinazolinone inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1).EBI J Med Chem 55: 3792-803 (2012) Johann Wolfgang Goethe-University 2D 3D TSV
22449016 6 Investigation of chalcones as selective inhibitors of the breast cancer resistance protein: critical role of methoxylation in both inhibition potency and cytotoxicity.EBI J Med Chem 55: 3193-200 (2012) BMSSI UMR 5086 CNRS /Universit£ Lyon 1 2D 3D TSV
22448988 77 Design of Bcl-2 and Bcl-xL inhibitors with subnanomolar binding affinities based upon a new scaffold.EBI J Med Chem 55: 4664-82 (2012) University of Michigan 2D 3D TSV
22448770 1 Discovery and optimization of 2,4-diaminoquinazoline derivatives as a new class of potent dengue virus inhibitors.EBI J Med Chem 55: 3135-43 (2012) Chinese Academy of Sciences 2D 3D TSV
22446520 1 Contributions of arylacetamide deacetylase and carboxylesterase 2 to flutamide hydrolysis in human liver.EBI Drug Metab Dispos 40: 1080-4 (2012) Kanazawa University 2D 3D TSV
22445674 43 Cholinestrase inhibitory effects of geranylated flavonoids from Paulownia tomentosa fruits.EBI Bioorg Med Chem 20: 2595-602 (2012) Graduate School of Gyeongsang National University 2D 3D TSV
22445286 19 Discovery and evaluation of spirocyclic derivatives as antagonists of the neuropeptide Y5 receptor.EBI Bioorg Med Chem Lett 22: 2738-43 (2012) Pfizer Inc. 2D 3D TSV
22445285 26 Design and synthesis of novel opioid ligands with an azabicyclo[2.2.2]octane skeleton and their pharmacologies.EBI Bioorg Med Chem Lett 22: 2689-92 (2012) Kitasato University 2D 3D TSV
22444876 34 Design, synthesis and evaluation of isaindigotone derivatives as dual inhibitors for acetylcholinesterase and amyloid beta aggregation.EBI Bioorg Med Chem 20: 2527-34 (2012) Sun Yat-sen University 2D 3D TSV
22444875 25 Development of a new class of aromatase inhibitors: design, synthesis and inhibitory activity of 3-phenylchroman-4-one (isoflavanone) derivatives.EBI Bioorg Med Chem 20: 2603-13 (2012) Northern Kentucky University 2D 3D TSV
22444685 45 A new class of prolylcarboxypeptidase inhibitors, part 2: the aminocyclopentanes.EBI Bioorg Med Chem Lett 22: 2818-22 (2012) Merck Research Laboratories 2D 3D TSV
22444684 9 Bromophenols as inhibitors of protein tyrosine phosphatase 1B with antidiabetic properties.EBI Bioorg Med Chem Lett 22: 2827-32 (2012) Chinese Academy of Sciences 2D 3D TSV
22444683 68 A new class of prolylcarboxypeptidase inhibitors, part 1: discovery and evaluation.EBI Bioorg Med Chem Lett 22: 2811-7 (2012) Merck Research Laboratories 2D 3D TSV
22444679 2 Radioiodinated sunitinib as a potential radiotracer for imaging angiogenesis-radiosynthesis and first radiopharmacological evaluation of 5-[125I]Iodo-sunitinib.EBI Bioorg Med Chem Lett 22: 2850-5 (2012) Helmholtz-Zentrum Dresden-Rossendorf eV 2D 3D TSV
22444677 45 Discovery of S-777469: an orally available CB2 agonist as an antipruritic agent.EBI Bioorg Med Chem Lett 22: 2803-6 (2012) Shionogi& Co., Ltd 2D 3D TSV
22444026 103 Novel sulfonylurea derivatives as H3 receptor antagonists. Preliminary SAR studies.EBI Eur J Med Chem 52: 1-13 (2012) Universidad de Navarra 2D 3D TSV
22443141 115 Synthesis, structure-activity relationship studies, and X-ray crystallographic analysis of arylsulfonamides as potent carbonic anhydrase inhibitors.EBI J Med Chem 55: 3891-9 (2012) Universit£ di Messina 2D 3D TSV
22443115 4 In vitro and in vivo trypanosomicidal activity of pyrazole-containing macrocyclic and macrobicyclic polyamines: their action on acute and chronic phases of Chagas disease.EBI J Med Chem 55: 4231-43 (2012) Universidad de Granada 2D 3D TSV
22440859 176 Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases.EBI Eur J Med Chem 51: 259-70 (2012) Vilnius University 2D 3D TSV
22440625 44 Synthesis and evaluation of piperidine urea derivatives as efficacious 11ß-hydroxysteroid dehydrogenase type 1 inhibitors in diabetic ob/ob mice.EBI Bioorg Med Chem Lett 22: 2748-52 (2012) Chinese Academy of Sciences 2D 3D TSV
22439974 79 Design and synthesis of pyrrolo[3,2-d]pyrimidine human epidermal growth factor receptor 2 (HER2)/epidermal growth factor receptor (EGFR) dual inhibitors: exploration of novel back-pocket binders.EBI J Med Chem 55: 3975-91 (2012) Takeda Pharmaceutical Company Limited 2D 3D TSV
22439881 157 Synthesis, binding affinity, and functional in vitro activity of 3-benzylaminomorphinan and 3-benzylaminomorphine ligands at opioid receptors.EBI J Med Chem 55: 3878-90 (2012) Harvard Medical School 2D 3D TSV
22439863 21 Synthesis and biological evaluation of 1-arylsulfonyl-5-(N-hydroxyacrylamide)indoles as potent histone deacetylase inhibitors with antitumor activity in vivo.EBI J Med Chem 55: 3777-91 (2012) Taipei Medical University 2D 3D TSV
22439843 32 Discovery of Plasmodium vivax N-myristoyltransferase inhibitors: screening, synthesis, and structural characterization of their binding mode.EBI J Med Chem 55: 3578-82 (2012) Imperial College London 2D 3D TSV
22437830 8 Selective inhibition of biotin protein ligase from Staphylococcus aureus.BDB J Biol Chem 287: 17823-32 (2012) University of Adelaide 2D 3D TSV
22437117 47 Lead optimisation of the N1 substituent of a novel series of indazole arylsulfonamides as CCR4 antagonists and identification of a candidate for clinical investigation.EBI Bioorg Med Chem Lett 22: 2730-3 (2012) GlaxoSmithKline Medicines Research Centre 2D 3D TSV
22437115 66 Identification of a novel series of BET family bromodomain inhibitors: binding mode and profile of I-BET151 (GSK1210151A).EBI Bioorg Med Chem Lett 22: 2968-72 (2012) GlaxoSmithKline R&D 2D 3D TSV
22437111 34 CB 1/2 dual agonists with 3-carbamoyl 2-pyridone derivatives as antipruritics: reduction of CNS side effects by introducing polar functional groups.EBI Bioorg Med Chem Lett 22: 2894-7 (2012) Shionogi& Co., Ltd. 2D 3D TSV
22437109 31 2-anilino-4-aryl-8H-purine derivatives as inhibitors of PDK1.EBI Bioorg Med Chem Lett 22: 2880-4 (2012) S*BIO Pte. Ltd 2D 3D TSV
22436387 4 Synthesis and evaluation of [¹8F]fluororasagiline, a novel positron emission tomography (PET) radioligand for monoamine oxidase B (MAO-B).EBI Bioorg Med Chem 20: 3065-71 (2012) Karolinska Institutet 2D 3D TSV
22435740 43 (1aR,5aR)1a,3,5,5a-Tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic acid (MK-1903): a potent GPR109a agonist that lowers free fatty acids in humans.EBI J Med Chem 55: 3644-66 (2012) Arena Pharmaceuticals 2D 3D TSV
22435599 4 Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials.EBI J Med Chem 55: 4205-19 (2012) St. Jude Children's Research Hospital 2D 3D TSV
22432713 64 Synthesis and pharmacological evaluation of dual acting antioxidant A(2A) adenosine receptor agonists.EBI J Med Chem 55: 3521-34 (2012) Monash University 2D 3D TSV
22432682 2 Pyrazolo[4,3-c][1,2]benzothiazines 5,5-dioxide: a promising new class of Staphylococcus aureus NorA efflux pump inhibitors.EBI J Med Chem 55: 3568-72 (2012) Universit£ degli Studi di Perugia 2D 3D TSV
22429471 64 Calcitonin gene-related peptide (CGRP) receptor antagonists: novel aspartates and succinates.EBI Bioorg Med Chem Lett 22: 2912-6 (2012) Bristol-Myers Squibb Research& Development 2D 3D TSV
22429470 75 Calcitonin gene-related peptide (CGRP) receptor antagonists: pyridine as a replacement for a core amide group.EBI Bioorg Med Chem Lett 22: 2917-21 (2012) Bristol-Myers Squibb Research& Development 2D 3D TSV
22429469 2 Design and synthesis of dihydrobenzofuran amides as orally bioavailable, centrally active¿-secretase modulators.EBI Bioorg Med Chem Lett 22: 2906-11 (2012) Pfizer Inc. 2D 3D TSV
22429468 60 Indole-propionic acid derivatives as potent, S1P3-sparing and EAE efficacious sphingosine-1-phosphate 1 (S1P1) receptor agonists.EBI Bioorg Med Chem Lett 22: 2794-7 (2012) GlaxoSmithKline Pharmaceuticals 2D 3D TSV
22429467 2 Medicinal chemistry approaches to avoid aldehyde oxidase metabolism.EBI Bioorg Med Chem Lett 22: 2856-60 (2012) Pfizer Inc. 2D 3D TSV
22428944 61 Discovery of phenylpropanoic acid derivatives containing polar functionalities as potent and orally bioavailable G protein-coupled receptor 40 agonists for the treatment of type 2 diabetes.EBI J Med Chem 55: 3756-76 (2012) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
22425563 16 Prospective acetylcholinesterase inhibitory activity of indole and its analogs.EBI Bioorg Med Chem Lett 22: 2885-8 (2012) Naresuan University 2D 3D TSV
22425453 43 Pyrazine-based Syk kinase inhibitors.EBI Bioorg Med Chem Lett 22: 2784-8 (2012) Rhône-Poulenc Rorer 2D 3D TSV
22425346 28 Synthesis and evaluation of C-11, F-18 and I-125 small molecule radioligands for detecting oxytocin receptors.EBI Bioorg Med Chem 20: 2721-38 (2012) Emory University 2D 3D TSV
22425031 1 Structure-activity relationship of selected polyphenol derivatives as inhibitors of Bax/Bcl-xL interaction.EBI Eur J Med Chem 51: 286-93 (2012) Universit£ de Rennes1 2D 3D TSV
22424978 23 Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors.EBI Bioorg Med Chem Lett 22: 2843-9 (2012) Advinus Therapeutics Ltd 2D 3D TSV
22424975 4 Sesquiterpene lactones from Tithonia diversifolia act as peroxisome proliferator-activated receptor agonists.EBI Bioorg Med Chem Lett 22: 2954-8 (2012) National Kaohsiung Normal University 2D 3D TSV
22424974 35 Discovery of new piperidine amide triazolobenzodiazepinones as intestinal-selective CCK1 receptor agonists.EBI Bioorg Med Chem Lett 22: 2943-7 (2012) Pfizer Inc. 2D 3D TSV
22424612 29 Synthesis, modeling and functional activity of substituted styrene-amides as small-molecule CXCR7 agonists.EBI Eur J Med Chem 51: 184-92 (2012) VU University Amsterdam 2D 3D TSV
22424300 3 Polyhydroxylated macrolides from Seimatosporium discosioides and their effects on the activation of peroxisome proliferator-activated receptor gamma.EBI J Nat Prod 75: 784-8 (2012) Korea University 2D 3D TSV
22424239 42 Molecular cloning, characterization, and inhibition studies of aß-carbonic anhydrase from Malassezia globosa, a potential antidandruff target.EBI J Med Chem 55: 3513-20 (2012) Union Life Sciences Ltd. 2D 3D TSV
22421276 1 Tyrosine modified analogues of thea4ß7 integrin inhibitor biotin-R8ERY prepared via Click Chemistry: synthesis and biological evaluation.EBI Bioorg Med Chem 20: 2638-44 (2012) University of Auckland 2D 3D TSV
22421020 9 Low brain penetrant CB1 receptor agonists for the treatment of neuropathic pain.EBI Bioorg Med Chem Lett 22: 2932-7 (2012) Merck Research Laboratories 2D 3D TSV
22421019 62 Discovery of S-444823, a potent CB1/CB2 dual agonist as an antipruritic agent.EBI Bioorg Med Chem Lett 22: 2898-901 (2012) Shionogi& Co., Ltd 2D 3D TSV
22421018 34 The design and synthesis of novel, phosphonate-containing transient receptor potential melastatin 8 (TRPM8) antagonists.EBI Bioorg Med Chem Lett 22: 2922-6 (2012) Janssen Pharmaceuticals 2D 3D TSV
22420844 86 First-in-class, dual-action, 3,5-disubstituted indole derivatives having human nitric oxide synthase (nNOS) and norepinephrine reuptake inhibitory (NERI) activity for the treatment of neuropathic pain.EBI J Med Chem 55: 3488-501 (2012) NeurAxon Inc. 2D 3D TSV
22420827 14 Multifunctional mercapto-tacrine derivatives for treatment of age-related neurodegenerative diseases.EBI J Med Chem 55: 3588-92 (2012) Huazhong University of Science and Technology 2D 3D TSV
22417091 73 Design and synthesis of novel lactate dehydrogenase a inhibitors by fragment-based lead generation.BDB J Med Chem 55: 3285-306 (2012) AstraZeneca 2D 3D TSV
22414679 12 Synthesis and structure elucidation of novel fused 1,2,4-triazine derivatives as potent inhibitors targeting CYP1A1 activity.EBI Bioorg Med Chem 20: 2624-37 (2012) King Abdulaziz University 2D 3D TSV
22413863 21 Discovery of a potent small-molecule antagonist of inhibitor of apoptosis (IAP) proteins and clinical candidate for the treatment of cancer (GDC-0152).EBI J Med Chem 55: 4101-13 (2012) Genentech 2D 3D TSV
22413845 17 A new strategy for detection and development of tractable telomerase inhibitors.EBI J Med Chem 55: 3678-86 (2012) University of California 2D 3D TSV
22410247 2 Aglycone-focused randomization of 2-difluoromethylphenyl-type sialoside suicide substrates for neuraminidases.EBI Bioorg Med Chem 20: 2739-46 (2012) Hokkaido University 2D 3D TSV
22410083 17 Consequences of linker length alteration of thea7 nicotinic acetylcholine receptor (nAChR) agonist, SEN12333.EBI Bioorg Med Chem Lett 22: 2380-4 (2012) The University of Sydney 2D 3D TSV
22409666 4 Modern phenotypic drug discovery is a viable, neoclassic pharma strategy.EBI J Med Chem 55: 4527-38 (2012) Lilly Research Laboratories 2D 3D TSV
22409629 15 Discovery of ((S)-5-(methoxymethyl)-7-(1-methyl-1H-indol-2-yl)-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)((S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl)methanone as a potent and selective I(Kur) inhibitor.EBI J Med Chem 55: 3036-48 (2012) Bristol-Myers Squibb 2D 3D TSV
22409598 28 Mechanism-based inactivation (MBI) of cytochrome P450 enzymes: structure-activity relationships and discovery strategies to mitigate drug-drug interaction risks.EBI J Med Chem 55: 4896-933 (2012) Pfizer Inc. 2D 3D TSV
22408714 23 Discovery of 1,3-Diaminobenzenes as Selective Inhibitors of Platelet Activation at the PAR1 Receptor.EBI ACS Med Chem Lett 3: 232-237 (2012) TBA 2D 3D TSV
22406152 6 Structure aided design of chimeric antibiotics.EBI Bioorg Med Chem Lett 22: 2428-33 (2012) University of Queensland 2D 3D TSV
22406151 21 Design and synthesis of orally available MEK inhibitors with potent in vivo antitumor efficacy.EBI Bioorg Med Chem Lett 22: 2411-4 (2012) Takeda California 2D 3D TSV
22406116 4 Discovery of loperamide as an antagonist of angiopoietin1 and angiopoietin2 by virtual screening.EBI Bioorg Med Chem Lett 22: 2388-92 (2012) Zhejiang Gongshang University 2D 3D TSV
22406115 18 Discovery of a new binding mode for a series of liver X receptor agonists.EBI Bioorg Med Chem Lett 22: 2407-10 (2012) Amgen Inc. 2D 3D TSV
22405919 3 Synthesis and biological evaluation of benzoisothiazole derivatives possessing N,N-dimethylformimidamide group as 5-HT6 receptor antagonists.EBI Bioorg Med Chem 20: 2707-12 (2012) Ewha Womans University 2D 3D TSV
22405833 52 Thiadiazoles as new inhibitors of diacylglycerol acyltransferase type 1.EBI Bioorg Med Chem Lett 22: 2497-502 (2012) Sanofi-aventis R&D 2D 3D TSV
22405832 24 Discovery of nor-seco himbacine analogs as thrombin receptor antagonists.EBI Bioorg Med Chem Lett 22: 2544-9 (2012) Pfizer Inc. 2D 3D TSV
22405649 5 Growth inhibition of Mycobacterium smegmatis by prodrugs of deoxyxylulose phosphate reducto-isomerase inhibitors, promising anti-mycobacterial agents.EBI Eur J Med Chem 51: 277-85 (2012) Universit£ de Strasbourg/CNRS 2D 3D TSV
22405648 7 Design and synthesis of novel 5-phenyl-N-piperidine ethanone containing 4,5-dihydropyrazole derivatives as potential antitumor agents.EBI Eur J Med Chem 51: 294-9 (2012) Anhui Medical University 2D 3D TSV
22405291 11 Synthesis and evaluation of CS-2100, a potent, orally active and S1P(3)- sparing S1P(1) agonist.EBI Eur J Med Chem 51: 92-8 (2012) Daiichi Sankyo Co., Ltd. 2D 3D TSV
22405286 10 Recent advances in the synthesis of raloxifene: a selective estrogen receptor modulator.EBI Eur J Med Chem 51: 17-34 (2012) Torrey Pines Institute for Molecular Studies 2D 3D TSV
22404847 24 Synthesis and Biological Evaluation of N-aryl-4-aryl-1,3-Thiazole-2-Amine Derivatives as Direct 5-Lipoxygenase Inhibitors.BDB Chem Biol Drug Des 80: 89-98 (2012) Korea Research Institute of Chemical Technology 2D 3D TSV
22404396 16 Synthesis and biological evaluation of derivatives of 2-{2-fluoro-4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid: nonsteroidal anti-inflammatory drugs with low gastric ulcerogenic activity.EBI J Med Chem 55: 5143-50 (2012) Keio University 2D 3D TSV
22404346 52 Design of potent and selective hybrid inhibitors of the mitotic kinase Nek2: structure-activity relationship, structural biology, and cellular activity.EBI J Med Chem 55: 3228-41 (2012) The Institute of Cancer Research 2D 3D TSV
22404301 44 Synthesis and discovery of N-carbonylpyrrolidine- or N-sulfonylpyrrolidine-containing uracil derivatives as potent human deoxyuridine triphosphatase inhibitors.EBI J Med Chem 55: 2960-9 (2012) Taiho Pharmaceutical Co. Ltd. 2D 3D TSV
22401864 61 Discovery of oxazole-based PDE4 inhibitors with picomolar potency.EBI Bioorg Med Chem Lett 22: 2594-7 (2012) Merck Research Laboratories 2D 3D TSV
22400713 39 Structure-activity relationships and optimization of 3,5-dichloropyridine derivatives as novel P2X(7) receptor antagonists.EBI J Med Chem 55: 3687-98 (2012) Gwangju Institute of Science and Technology (GIST) 2D 3D TSV
22398259 87 Synthesis and structure-activity relationship studies of 3-biaryl-8-oxabicyclo[3.2.1]octane-2-carboxylic acid methyl esters.EBI Bioorg Med Chem 20: 2762-72 (2012) TUBITAK MAM Chemistry Institute P K 21 Gebze 2D 3D TSV
22397393 5 Synthesis of a-oxycarbanilinophosphonates and their anticholinesterase activities: the most potent derivative is bound to the peripheral site of acetylcholinesterase.BDB J Enzyme Inhib Med Chem 28: 576-82 (2013) Institute for Advanced Studies in Basic Sciences (IASBS) 2D 3D TSV
22394120 7 The cis-4-amino-L-proline residue as a scaffold for the synthesis of cyclic and linear endomorphin-2 analogues.EBI J Med Chem 55: 3027-35 (2012) Universit£ di Chieti-Pescara G. d'Annunzio 2D 3D TSV
22394077 19 Bruton's tyrosine kinase inhibitors: approaches to potent and selective inhibition, preclinical and clinical evaluation for inflammatory diseases and B cell malignancies.EBI J Med Chem 55: 4539-50 (2012) Hoffmann-La Roche Inc. 2D 3D TSV
22391033 69 Design, synthesis, and biological evaluation of 4-arylmethyl-1-phenylpyrazole and 4-aryloxy-1-phenylpyrazole derivatives as novel androgen receptor antagonists.EBI Bioorg Med Chem 20: 2338-52 (2012) Takeda Pharmaceutical Company Ltd 2D 3D TSV
22390835 80 Structure based design of iminohydantoin BACE1 inhibitors: identification of an orally available, centrally active BACE1 inhibitor.EBI Bioorg Med Chem Lett 22: 2444-9 (2012) Merck Research Laboratories 2D 3D TSV
22390627 1 Tyrosyl-DNA phosphodiesterase 1 inhibitor from an anamorphic fungus.EBI J Nat Prod 75: 764-7 (2012) Biomedicinal Information Research Center (BIRC) 2D 3D TSV
22390538 2 3,5-Diaryl-2-aminopyridines as a novel class of orally active antimalarials demonstrating single dose cure in mice and clinical candidate potential.EBI J Med Chem 55: 3479-87 (2012) University of Cape Town 2D 3D TSV
22390415 28 Design and synthesis of active site inhibitors of the human farnesyl pyrophosphate synthase: apoptosis and inhibition of ERK phosphorylation in multiple myeloma cells.EBI J Med Chem 55: 3201-15 (2012) McGill University 2D 3D TSV
22386984 67 In silico scaffold evaluation and solid phase approach to identify new gelatinase inhibitors.EBI Bioorg Med Chem 20: 2323-37 (2012) Colosseum Combinatorial Chemistry Centre for Technology (C4T SCarl) 2D 3D TSV
22386983 25 Synthesis and evaluation of fluorobenzoylated di- and tripeptides as inhibitors of cyclooxygenase-2 (COX-2).EBI Bioorg Med Chem 20: 2221-6 (2012) University of Alberta 2D 3D TSV
22386981 14 Synthesis and P2Y2 receptor agonist activities of uridine 5'-phosphonate analogues.EBI Bioorg Med Chem 20: 2304-15 (2012) Ghent University 2D 3D TSV
22386980 7 Mutation of active site residues Asn67 to Ile, Gln92 to Val and Leu204 to Ser in human carbonic anhydrase II: influences on the catalytic activity and affinity for inhibitors.EBI Bioorg Med Chem 20: 2208-13 (2012) Balikesir University 2D 3D TSV
22386979 104 Discovery of novel prostaglandin analogs as potent and selective EP2/EP4 dual agonists.EBI Bioorg Med Chem 20: 2235-51 (2012) Minase Research Institute 2D 3D TSV
22386978 2 C-C bond formation at C-2 of a quinoline ring: synthesis of 2-(1H-indol-3-yl)quinoline-3-carbonitrile derivatives as a new class of PDE4 inhibitors.EBI Bioorg Med Chem 20: 2199-207 (2012) University of Hyderabad Campus 2D 3D TSV
22386665 23 3-Phenyl-5-isothiazole carboxamides with potent mGluR1 antagonist activity.EBI Bioorg Med Chem Lett 22: 2514-7 (2012) Lilly Research Laboratories 2D 3D TSV
22386564 43 Optimization of the aromatase inhibitory activities of pyridylthiazole analogues of resveratrol.EBI Bioorg Med Chem 20: 2427-34 (2012) Purdue University 2D 3D TSV
22386529 38 From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151.EBI Bioorg Med Chem Lett 22: 2963-7 (2012) GlaxoSmithKline 2D 3D TSV
22386527 23 Discovery of novel aminoquinazolin-7-yl 6,7-dihydro-indol-4-ones as potent, selective inhibitors of heat shock protein 90.EBI Bioorg Med Chem Lett 22: 2550-4 (2012) Serenex Inc. 2D 3D TSV
22386368 33 Synthesis and cytotoxicity evaluation of biaryl-based chalcones and their potential in TNFa-induced nuclear factor-¿B activation inhibition.EBI Eur J Med Chem 50: 393-404 (2012) Sun Yat-sen University 2D 3D TSV
22386260 9 Use of copper(I) catalyzed azide alkyne cycloaddition (CuAAC) for the preparation of conjugated pyrrolo[2,3-a]carbazole Pim kinase inhibitors.EBI Eur J Med Chem 50: 304-10 (2012) Clermont Universit£ 2D 3D TSV
22386244 4 Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group identified through virtual screening.EBI Bioorg Med Chem Lett 22: 2450-5 (2012) Sanofi Pharmaceuticals 2D 3D TSV
22386243 83 Discovery of thiadiazole amides as potent, S1P3-sparing agonists of sphingosine-1-phosphate 1 (S1P1) receptor.EBI Bioorg Med Chem Lett 22: 2456-9 (2012) GlaxoSmithKline Pharmaceuticals 2D 3D TSV
22386242 13 N-Caffeoyl serotonin as selective COX-2 inhibitor.EBI Bioorg Med Chem Lett 22: 2494-6 (2012) Kinki University 2D 3D TSV
22386241 46 Synthesis and pharmacological evaluation of carbamic acid 1-phenyl-3-(4-phenyl-piperazine-1-yl)-propyl ester derivatives as new analgesic agents.EBI Bioorg Med Chem Lett 22: 2434-9 (2012) SK Biopharmaceuticals 2D 3D TSV
22385507 20 Effect of phosphodiesterase 7 (PDE7) inhibitors in experimental autoimmune encephalomyelitis mice. Discovery of a new chemically diverse family of compounds.EBI J Med Chem 55: 3274-84 (2012) Instituto de Qu£mica M£dica (CSIC) 2D 3D TSV
22385498 24 Synthesis and evaluation of a set of para-substituted 4-phenylpiperidines and 4-phenylpiperazines as monoamine oxidase (MAO) inhibitors.EBI J Med Chem 55: 3242-9 (2012) NeuroSearch Sweden AB 2D 3D TSV
22385476 7 Structure-activity relationships in human Toll-like receptor 2-specific monoacyl lipopeptides.EBI J Med Chem 55: 3353-63 (2012) University of Kansas 2D 3D TSV
22381357 41 New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells.EBI Eur J Med Chem 50: 332-43 (2012) University of Messina 2D 3D TSV
22381355 16 Design, synthesis and molecular docking studies of some novel spiro[indoline-3, 4'-piperidine]-2-ones as potential c-Met inhibitors.EBI Eur J Med Chem 50: 370-5 (2012) Southern Medical University 2D 3D TSV
22381334 2 In vitro and in vivo metabolism and pharmacokinetics of BMS-562086, a potent and orally bioavailable corticotropin-releasing factor-1 receptor antagonist.EBI Drug Metab Dispos 40: 1093-103 (2012) Bristol-Myers Squibb Co. 2D 3D TSV
22381116 2 The discovery of novel β-secretase inhibitors: pharmacophore modeling, virtual screening, and docking studies.BDB Chem Biol Drug Des 79: 972-80 (2012) Peking University Health Science Center 2D 3D TSV
22381048 45 Synthesis and SAR study of 4-arylpiperidines and 4-aryl-1,2,3,6-tetrahydropyridines as 5-HT2C agonists.EBI Bioorg Med Chem Lett 22: 2560-4 (2012) Monash University (Parkville Campus) 2D 3D TSV
22381047 30 Anti-inflammatory and PPAR transactivational effects of secondary metabolites from the roots of Asarum sieboldii.EBI Bioorg Med Chem Lett 22: 2527-33 (2012) Chungnam National University 2D 3D TSV
22380779 35 Design, synthesis and preliminary activity evaluation of novel 3-amino-2-hydroxyl-3-phenylpropanoic acid derivatives as aminopeptidase N/CD13 inhibitors.BDB J Enzyme Inhib Med Chem 28: 545-51 (2013) Shan Dong University 2D 3D TSV
22380777 16 Synthesis and HIV-1 RT inhibitory action of novel (4/6-substituted benzo[d]thiazol -2-yl)thiazolidin-4-ones. Divergence from the non-competitive inhibition mechanism.BDB J Enzyme Inhib Med Chem 28: 113-22 (2013) Aristotle University of Thessaloniki 2D 3D TSV
22380775 28 2-(2-indolyl-)-4(3H)-quinazolines derivates as new inhibitors of AChE: design, synthesis, biological evaluation and molecular modelling.BDB J Enzyme Inhib Med Chem 28: 583-92 (2013) Sun Yat-sen University 2D 3D TSV
22380772 34 Secondary/tertiary benzenesulfonamides with inhibitory action against the cytosolic human carbonic anhydrase isoforms I and II.BDB J Enzyme Inhib Med Chem 28: 294-8 (2013) Ataturk University 2D 3D TSV
22380770 5 Inhibition of fatty acid synthase by ginkgolic acids from the leaves of Ginkgo biloba and their cytotoxic activity.BDB J Enzyme Inhib Med Chem 28: 565-8 (2013) Yeungnam University 2D 3D TSV
22380736 90 Discovery of highly potent and selective pan-Aurora kinase inhibitors with enhanced in vivo antitumor therapeutic index.EBI J Med Chem 55: 3250-60 (2012) Ambit Biosciences Corporation 2D 3D TSV
22380680 3 Inhibition of homologous recombination in human cells by targeting RAD51 recombinase.EBI J Med Chem 55: 3011-20 (2012) Drexel University College of Medicine 2D 3D TSV
22380653 69 Lead optimization of 17ß-HSD1 inhibitors of the (hydroxyphenyl)naphthol sulfonamide type for the treatment of endometriosis.EBI J Med Chem 55: 3307-18 (2012) Saarland University 2D 3D TSV
22380629 174 Discovery of cyclic sulfone hydroxyethylamines as potent and selectiveß-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure-based design and in vivo reduction of amyloidß-peptides.EBI J Med Chem 55: 3364-86 (2012) Novartis Pharma AG 2D 3D TSV
22380603 3 Novel cGMP efflux inhibitors identified by virtual ligand screening (VLS) and confirmed by experimental studies.EBI J Med Chem 55: 3049-57 (2012) University of Troms£ 2D 3D TSV
22380511 73 Dynamic modeling of human 5-lipoxygenase-inhibitor interactions helps to discover novel inhibitors.EBI J Med Chem 55: 2597-605 (2012) Peking University 2D 3D TSV
22377675 44 Indeno[1,2-b]indole derivatives as a novel class of potent human protein kinase CK2 inhibitors.EBI Bioorg Med Chem 20: 2282-9 (2012) Westf£lische Wilhelms-Universit£t M£nster 2D 3D TSV
22377674 80 Novel coumarins and 2-thioxo-coumarins as inhibitors of the tumor-associated carbonic anhydrases IX and XII.EBI Bioorg Med Chem 20: 2266-73 (2012) Universit£ degli Studi di Firenze 2D 3D TSV
22377673 4 Proteasome inhibitors for cancer therapy.EBI Bioorg Med Chem 20: 2362-8 (2012) Cephalon Inc. 2D 3D TSV
22377671 6 2-Morpholinoisoflav-3-enes as flexible intermediates in the synthesis of phenoxodiol, isophenoxodiol, equol and analogues: vasorelaxant properties, estrogen receptor binding and Rho/RhoA kinase pathway inhibition.EBI Bioorg Med Chem 20: 2353-61 (2012) University of Melbourne 2D 3D TSV
22377519 23 An example of designed multiple ligands spanning protein classes: dual MCH-1R antagonists/DPPIV inhibitors.EBI Bioorg Med Chem Lett 22: 2464-9 (2012) Prosidion Ltd 2D 3D TSV
22377517 15 Design of oxobenzimidazoles and oxindoles as novel androgen receptor antagonists.EBI Bioorg Med Chem Lett 22: 2572-8 (2012) Pfizer Inc. 2D 3D TSV
22377514 75 The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.EBI Bioorg Med Chem Lett 22: 2585-9 (2012) Merck Research Laboratories 2D 3D TSV
22374217 33 Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.EBI Bioorg Med Chem Lett 22: 2609-12 (2012) Merck Research Laboratories 2D 3D TSV
22373734 42 Novel acid-type cyclooxygenase-2 inhibitors: Design, synthesis, and structure-activity relationship for anti-inflammatory drug.EBI Eur J Med Chem 50: 179-95 (2012) Pfizer Inc. 2D 3D TSV
22372864 25 Synthesis and biological evaluation of pyrimidine-based dual inhibitors of human epidermal growth factor receptor 1 (HER-1) and HER-2 tyrosine kinases.EBI J Med Chem 55: 2846-57 (2012) Hanmi Research Center 2D 3D TSV
22372835 71 Design and synthesis of cannabinoid receptor 1 antagonists for peripheral selectivity.EBI J Med Chem 55: 2820-34 (2012) Research Triangle Institute 2D 3D TSV
22370341 29 Favourable involvement ofa2A-adrenoreceptor antagonism in the I2-imidazoline binding sites-mediated morphine analgesia enhancement.EBI Bioorg Med Chem 20: 2259-65 (2012) University of Camerino 2D 3D TSV
22370340 91 N¿?¿-(3-Bromophenyl)-7-(substituted benzyl) pyrrolo[2,3-d]pyrimidines as potent multiple receptor tyrosine kinase inhibitors: design, synthesis, and in vivo evaluation.EBI Bioorg Med Chem 20: 2444-54 (2012) Duquesne University 2D 3D TSV
22370338 183 Design and synthesis of thiourea compounds that inhibit transmembrane anchored carbonic anhydrases.EBI Bioorg Med Chem 20: 2392-404 (2012) Griffith University 2D 3D TSV
22370337 30 Intramolecular hydrogen bonding: a potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.EBI Bioorg Med Chem 20: 2435-43 (2012) Northwestern University 2D 3D TSV
22370270 30 Novel, druglike 1,7-disubstituted 2,3,4,5-tetrahydro-1H-benzo[b]azepine-based selective inhibitors of human neuronal nitric oxide synthase (nNOS).EBI Bioorg Med Chem Lett 22: 2510-3 (2012) NeurAxon Inc. 2D 3D TSV
22370269 44 Discovery of P2X3 selective antagonists for the treatment of chronic pain.EBI Bioorg Med Chem Lett 22: 2565-71 (2012) AstraZeneca 2D 3D TSV
22370265 63 Synthesis and evaluation of 2-amido-3-carboxamide thiophene CB2 receptor agonists for pain management.EBI Bioorg Med Chem Lett 22: 2604-8 (2012) Abbott Laboratories 2D 3D TSV
22369268 29 Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.EBI J Med Chem 55: 2803-10 (2012) University of Washington 2D 3D TSV
22369198 40 From bradykinin B2 receptor antagonists to orally active and selective bradykinin B1 receptor antagonists.EBI J Med Chem 55: 2574-84 (2012) Laboratoires Fournier 2D 3D TSV
22369181 6 (Z)-2-(2-bromophenyl)-3-{[4-(1-methyl-piperazine)amino]phenyl}acrylonitrile (DG172): an orally bioavailable PPARß/d-selective ligand with inverse agonistic properties.EBI J Med Chem 55: 2858-68 (2012) Philipps University 2D 3D TSV
22368763 82 Small Molecule Inhibitors of Regulator of G Protein Signalling (RGS) Proteins.EBI ACS Med Chem Lett 3: 146-150 (2012) TBA 2D 3D TSV
22366955 11 Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.BDB J Comput Aided Mol Des 26: 475-87 (2012) University of California San Diego 2D 3D TSV
22366657 39 A novel series of benzimidazole NR2B-selective NMDA receptor antagonists.EBI Bioorg Med Chem Lett 22: 2620-3 (2012) GlaxoSmithKline R&D 2D 3D TSV
22366656 5 Oroxylin A analogs exhibited strong inhibitory activities against iNOS-mediated nitric oxide (NO) production.EBI Bioorg Med Chem Lett 22: 2534-5 (2012) Kangwon National University 2D 3D TSV
22366654 33 2-Amidino analogs of glycine-amiloride conjugates: inhibitors of urokinase-type plasminogen activator.EBI Bioorg Med Chem Lett 22: 2635-9 (2012) University of Louisville 2D 3D TSV
22366653 3 Discovery of GS-9451: an acid inhibitor of the hepatitis C virus NS3/4A protease.EBI Bioorg Med Chem Lett 22: 2629-34 (2012) Gilead Sciences, Inc. 2D 3D TSV
22365911 3 Synthesis and structure-activity relationship of 4-amino-2-phenylpyrimidine derivatives as a series of novel GPR119 agonists.EBI Bioorg Med Chem 20: 2369-75 (2012) Astellas Pharma Inc. 2D 3D TSV
22365762 64 Pyridyl aminothiazoles as potent Chk1 inhibitors: optimization of cellular activity.EBI Bioorg Med Chem Lett 22: 2613-9 (2012) Merck Research Laboratories 2D 3D TSV
22365761 144 New chemotypes acting as isozyme-selective carbonic anhydrase inhibitors with low affinity for the offtarget cytosolic isoform II.EBI Bioorg Med Chem Lett 22: 2182-5 (2012) Universit£ degli Studi di Firenze 2D 3D TSV
22365760 6 Pyrrolovesamicols--synthesis, structure and VAChT binding of two 4-fluorobenzoyl regioisomers.EBI Bioorg Med Chem Lett 22: 2163-6 (2012) Institute of Radiopharmacy 2D 3D TSV
22365758 43 Identification and optimization of small molecule antagonists of vasoactive intestinal peptide receptor-1 (VIPR1).EBI Bioorg Med Chem Lett 22: 2287-90 (2012) Bristol-Myers Squibb Co. 2D 3D TSV
22365757 2 Molecular modeling study of cyclic pentapeptide CXCR4 antagonists: new insight into CXCR4-FC131 interactions.EBI Bioorg Med Chem Lett 22: 2146-50 (2012) PharmaDesign, Inc. 2D 3D TSV
22365755 42 Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors.EBI Bioorg Med Chem Lett 22: 2262-5 (2012) Amgen Inc. 2D 3D TSV
22365751 45 Synthesis and evaluation of a new series of 1'-cyclobutyl-6-(4-piperidyloxy)spiro[benzopyran-2,4'-piperidine] derivatives as high affinity and selective histamine-3 receptor (H3R) antagonists.EBI Bioorg Med Chem Lett 22: 2151-3 (2012) Cephalon, Inc. 2D 3D TSV
22365563 29 Synthesis and SAR optimization of quinazolin-4(3H)-ones as poly(ADP-ribose)polymerase-1 inhibitors.EBI Eur J Med Chem 50: 264-73 (2012) St. John's University 2D 3D TSV
22365562 154 Fluorinated dual antithrombotic compounds based on 1,4-benzoxazine scaffold.EBI Eur J Med Chem 50: 255-63 (2012) University of Ljubljana 2D 3D TSV
22364743 8 Asymmetric synthesis and evaluation of a hydroxyphenylamide voltage-gated sodium channel blocker in human prostate cancer xenografts.EBI Bioorg Med Chem 20: 2180-8 (2012) University of Virginia 2D 3D TSV
22364528 412 1,3,8-Triazaspiro[4.5]decane-2,4-diones as efficacious pan-inhibitors of hypoxia-inducible factor prolyl hydroxylase 1-3 (HIF PHD1-3) for the treatment of anemia.EBI J Med Chem 55: 2945-59 (2012) Merck Research Laboratories 2D 3D TSV
22364337 38 Discovery of 1,4-disubstituted 3-cyano-2-pyridones: a new class of positive allosteric modulators of the metabotropic glutamate 2 receptor.EBI J Med Chem 55: 2388-405 (2012) Janssen-Cilag S.A. 2D 3D TSV
22361272 74 Design, synthesis and biological evaluation of pyrazolyl-thiazolinone derivatives as potential EGFR and HER-2 kinase inhibitors.EBI Bioorg Med Chem 20: 2010-8 (2012) Nanjing University 2D 3D TSV
22361135 29 Indolyl and dihydroindolyl N-glycinamides as potent and in vivo active NPY5 antagonists.EBI Bioorg Med Chem Lett 22: 2167-71 (2012) Lundbeck Research USA 2D 3D TSV
22361134 26 N-1 and C-3 substituted indole Schiff bases as selective COX-2 inhibitors: synthesis and biological evaluation.EBI Bioorg Med Chem Lett 22: 2154-9 (2012) University of Alberta 2D 3D TSV
22361133 148 Synthesis and structure-activity relationships of imidazo[1,2-a]pyrimidin-5(1H)-ones as a novel series of beta isoform selective phosphatidylinositol 3-kinase inhibitors.EBI Bioorg Med Chem Lett 22: 2230-4 (2012) GlaxoSmithKline 2D 3D TSV
22360639 12 Cycloartane and friedelane triterpenoids from the leaves of Caloncoba glauca and their evaluation for inhibition of 11ß-hydroxysteroid dehydrogenases.EBI J Nat Prod 75: 599-604 (2012) Chinese Academy of Sciences 2D 3D TSV
22360587 1 Symplocin A, a linear peptide from the Bahamian cyanobacterium Symploca sp. Configurational analysis of N,N-dimethylamino acids by chiral-phase HPLC of naphthacyl esters.EBI J Nat Prod 75: 425-31 (2012) University of California 2D 3D TSV
22360565 20 Rapid assembly of a library of lipophilic iminosugars via the thiol-ene reaction yields promising pharmacological chaperones for the treatment of Gaucher disease.EBI J Med Chem 55: 2737-45 (2012) University of British Columbia 2D 3D TSV
22357342 8 SAR and biological evaluation of 3-azabicyclo[3.1.0]hexane derivatives asµ opioid ligands.EBI Bioorg Med Chem Lett 22: 2200-3 (2012) Pfizer Inc. 2D 3D TSV
22356915 27 Biological and structural characterization of Trypanosoma cruzi phosphodiesterase C and Implications for design of parasite selective inhibitors.BDB J Biol Chem 287: 11788-97 (2012) University of North Carolina 2D 3D TSV
22356319 4 Inhibition of galactosyltransferases by a novel class of donor analogues.EBI J Med Chem 55: 2015-24 (2012) University of East Anglia 2D 3D TSV
22352892 42 Synthesis, biological evaluation, and molecular modeling of natural and unnatural flavonoidal alkaloids, inhibitors of kinases.EBI J Med Chem 55: 2811-9 (2012) Institut de Chimie des Substances Naturelles (ICSN) 2D 3D TSV
22352868 8 Structure-activity relationship study of a CXC chemokine receptor type 4 antagonist, FC131, using a series of alkene dipeptide isosteres.EBI J Med Chem 55: 2746-57 (2012) Kyoto University 2D 3D TSV
22352782 17 Imidazo[1,2-a]pyridines: orally active positive allosteric modulators of the metabotropic glutamate 2 receptor.EBI J Med Chem 55: 2688-701 (2012) Janssen-Cilag S.A. 2D 3D TSV
22344701 30 Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).EBI Drug Metab Dispos 40: 1041-50 (2012) Novartis Institutes for BioMedical Research 2D 3D TSV
22342630 2 Biotransformations of 6',7'-dihydroxybergamottin and 6',7'-epoxybergamottin by the citrus-pathogenic fungi diminish cytochrome P450 3A4 inhibitory activity.EBI Bioorg Med Chem Lett 22: 2279-82 (2012) Agricultural Research Service 2D 3D TSV
22342627 36 Rational design, synthesis and characterization of potent, drug-like monomeric Smac mimetics as pro-apoptotic anticancer agents.EBI Bioorg Med Chem Lett 22: 2204-8 (2012) CISI scrl 2D 3D TSV
22342626 42 Substituted azaquinazolinones as modulators of GHSr-1a for the treatment of type II diabetes and obesity.EBI Bioorg Med Chem Lett 22: 2271-8 (2012) Prosidion Ltd 2D 3D TSV
22342625 6 Structure-based virtual screening approach to the discovery of p38 MAP kinase inhibitors.EBI Bioorg Med Chem Lett 22: 2195-9 (2012) Sejong University 2D 3D TSV
22342624 2 Acetylenic acid analogues from the edible mushroom Chanterelle (Cantharellus cibarius) and their effects on the gene expression of peroxisome proliferator-activated receptor-gamma target genes.EBI Bioorg Med Chem Lett 22: 2347-9 (2012) Korea University 2D 3D TSV
22342268 98 Design and synthesis of novel sulfonamide-containing bradykinin hB(2) receptor antagonists. Synthesis and structure-relationships ofa,a-tetrahydropyranylglycine.EBI Bioorg Med Chem 20: 2091-100 (2012) Menarini Ricerche 2D 3D TSV
22342147 55 Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors.EBI Bioorg Med Chem Lett 22: 2330-7 (2012) AstraZeneca R&D Boston 2D 3D TSV
22342144 72 Antidotes to anthrax lethal factor intoxication. Part 3: Evaluation of core structures and further modifications to the C2-side chain.EBI Bioorg Med Chem Lett 22: 2242-6 (2012) PanThera Biopharma, LLC 2D 3D TSV
22342143 37 Discovery of a series of imidazopyrazine small molecule inhibitors of the kinase MAPKAPK5, that show activity using in vitro and in vivo models of rheumatoid arthritis.EBI Bioorg Med Chem Lett 22: 2266-70 (2012) Galapagos NV 2D 3D TSV
22342124 9 Design and evaluation of a series of pyrazolopyrimidines as p70S6K inhibitors.EBI Bioorg Med Chem Lett 22: 2283-6 (2012) Exelixis 2D 3D TSV
22341944 29 Novel oxoisoaporphine-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation.EBI Bioorg Med Chem Lett 22: 2257-61 (2012) School of Chemistry& Chemical Engineering of Guangxi Normal University 2D 3D TSV
22341942 18 Wake-promoting agents: search for next generation modafinil: part II.EBI Bioorg Med Chem Lett 22: 2315-7 (2012) Cephalon, Inc. 2D 3D TSV
22341941 34 Novel 5-substituted 1H-tetrazoles as cyclooxygenase-2 (COX-2) inhibitors.EBI Bioorg Med Chem Lett 22: 2235-8 (2012) University of Alberta 2D 3D TSV
22341898 7 Synthesis and inhibitory activity of ureidophosphonates, against acetylcholinesterase: pharmacological assay and molecular modeling.BDB Bioorg Chem 22-7 Institute for Advanced Studies in Basic Sciences (IASBS) 2D 3D TSV
22341895 26 Probes for narcotic receptor mediated phenomena. 44. Synthesis of an N-substituted 4-hydroxy-5-(3-hydroxyphenyl)morphan with high affinity and selectiveµ-antagonist activity.EBI Eur J Med Chem 50: 44-54 (2012) National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism 2D 3D TSV
22341573 39 Synthesis, biological evaluation and molecular investigation of fluorinated peroxisome proliferator-activated receptorsa/¿ dual agonists.EBI Bioorg Med Chem 20: 2141-51 (2012) Universit£ degli Studi di Bari 'Aldo Moro' 2D 3D TSV
22341572 61 Synthesis and pharmacology of 1-alkyl-3-(1-naphthoyl)indoles: steric and electronic effects of 4- and 8-halogenated naphthoyl substituents.EBI Bioorg Med Chem 20: 2067-81 (2012) RTI International 2D 3D TSV
22341244 103 Might the observeda(2A)-adrenoreceptor agonism or antagonism of allyphenyline analogues be ascribed to different molecular conformations?EBI Bioorg Med Chem 20: 2082-90 (2012) Universit£ degli Studi di Camerino 2D 3D TSV
22341243 6 Synthesis of propiophenone derivatives as new class of antidiabetic agents reducing body weight in db/db mice.EBI Bioorg Med Chem 20: 2172-9 (2012) Central Drug Research Institute 2D 3D TSV
22340081 16 Solid phase synthesis of 1,5-diarylpyrazole-4-carboxamides: discovery of antagonists of the CB-1 receptor.BDB ACS Comb Sci 14: 197-204 (2012) Bristol-Myers Squibb Research and Development 2D 3D TSV
22339993 8 Inhibition of bacterial virulence: drug-like molecules targeting the Salmonella enterica PhoP response regulator.BDB Chem Biol Drug Des 79: 1007-17 (2012) Washington University School of Medicine 2D 3D TSV
22339472 148 Discovery of the macrocycle (9E)-15-(2-(pyrrolidin-1-yl)ethoxy)-7,12,25-trioxa-19,21,24-triaza-tetracyclo[18.3.1.1(2,5).1(14,18)]hexacosa-1(24),2,4,9,14(26),15,17,20,22-nonaene (SB1578), a potent inhibitor of janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) for the treatment of rheumatoid arthEBI J Med Chem 55: 2623-40 (2012) S BIO Pte. Ltd. 2D 3D TSV
22339433 48 Structure-based design of novel potent protein kinase CK2 (CK2) inhibitors with phenyl-azole scaffolds.EBI J Med Chem 55: 2899-903 (2012) Kyoto University 2D 3D TSV
22339362 20 Discovery of a novel class of potent human deoxyuridine triphosphatase inhibitors remarkably enhancing the antitumor activity of thymidylate synthase inhibitors.EBI J Med Chem 55: 2970-80 (2012) Taiho Pharmaceutical Co. Ltd. 2D 3D TSV
22339342 28 Design, synthesis, and biological evaluation of novel conformationally constrained inhibitors targeting epidermal growth factor receptor threonine7¿°¿ methionine7¿° mutant.EBI J Med Chem 55: 2711-23 (2012) Chinese Academy of Sciences 2D 3D TSV
22339166 14 Radiolabeled cyclosaligenyl monophosphates of 5-iodo-2'-deoxyuridine, 5-iodo-3'-fluoro-2',3'-dideoxyuridine, and 3'-fluorothymidine for molecular radiotherapy of cancer: synthesis and biological evaluation.EBI J Med Chem 55: 2649-71 (2012) University of Nebraska Medical Center 2D 3D TSV
22339127 14 Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design.EBI J Med Chem 55: 2641-8 (2012) Genzyme Corp. 2D 3D TSV
22336385 4 1,3,4-Thiadiazole derivatives as selective inhibitors of iNOS versus nNOS: Synthesis and structure-activity dependence.EBI Eur J Med Chem 50: 129-39 (2012) Universidad de Granada 2D 3D TSV
22336247 20 Phosphodiesterase inhibitors. Part 3: Design, synthesis and structure-activity relationships of dual PDE3/4-inhibitory fused bicyclic heteroaromatic-dihydropyridazinones with anti-inflammatory and bronchodilatory activity.EBI Bioorg Med Chem 20: 1644-58 (2012) Kyorin Pharmaceutical Co. Ltd. 2D 3D TSV
22336246 7 JFCR39, a panel of 39 human cancer cell lines, and its application in the discovery and development of anticancer drugs.EBI Bioorg Med Chem 20: 1947-51 (2012) Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics 2D 3D TSV
22336245 72 Structure-activity relationship studies of SYA 013, a homopiperazine analog of haloperidol.EBI Bioorg Med Chem 20: 1671-8 (2012) Florida A&M University 2D 3D TSV
22335897 2 Characterization of TAE684 as a potent LRRK2 kinase inhibitor.EBI Bioorg Med Chem Lett 22: 1864-9 (2012) University of Dundee 2D 3D TSV
22335895 41 Structure-activity relationship study of beta-carboline derivatives as haspin kinase inhibitors.EBI Bioorg Med Chem Lett 22: 2015-9 (2012) Harvard Medical School 2D 3D TSV
22335894 10 New aromatase inhibitors from the 3-pyridyl arylether and 1-aryl pyrrolo[2,3-c]pyridine series.EBI Bioorg Med Chem Lett 22: 1860-3 (2012) Novartis Institutes for BioMedical Research 2D 3D TSV
22335602 93 Identification and in vivo and in vitro characterization of long acting and melanocortin 4 receptor (MC4-R) selectivea-melanocyte-stimulating hormone (a-MSH) analogues.EBI J Med Chem 55: 1969-77 (2012) Novo Nordisk A/S 2D 3D TSV
22335555 43 1,2,3,4-tetrahydroquinoline-based selective human neuronal nitric oxide synthase (nNOS) inhibitors: lead optimization studies resulting in the identification of N-(1-(2-(methylamino)ethyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide as a preclinical development candidate.EBI J Med Chem 55: 2882-93 (2012) NeurAxon Inc. 2D 3D TSV
22335519 3 Potent and selective aminopyrimidine-based B-Raf inhibitors with favorable physicochemical and pharmacokinetic properties.EBI J Med Chem 55: 2869-81 (2012) Genentech 2D 3D TSV
22331994 3 Effect of albumin on human liver microsomal and recombinant CYP1A2 activities: impact on in vitro-in vivo extrapolation of drug clearance.EBI Drug Metab Dispos 40: 982-9 (2012) Khon Kaen University 2D 3D TSV
22330635 25 Discovery of vinylcycloalkyl-substituted benzimidazole TRPM8 antagonists effective in the treatment of cold allodynia.EBI Bioorg Med Chem Lett 22: 1903-7 (2012) Janssen Research& Development 2D 3D TSV
22329646 3 Flavimycins A and B, dimeric 1,3-dihydroisobenzofurans with peptide deformylase inhibitory activity from Aspergillus flavipes.EBI J Nat Prod 75: 271-4 (2012) Korea Research Institute of Bioscience and Biotechnology 2D 3D TSV
22329602 22 Fluorescent derivatives of AC-42 to probe bitopic orthosteric/allosteric binding mechanisms on muscarinic M1 receptors.EBI J Med Chem 55: 2125-43 (2012) Universit£ de Strasbourg 2D 3D TSV
22329507 49 Fused piperidines as a novel class of potent and orally available transient receptor potential melastatin type 8 (TRPM8) antagonists.EBI J Med Chem 55: 1593-611 (2012) Amgen Inc. 2D 3D TSV
22328963 4 Discovery of a Potent HIV Integrase Inhibitor that Leads to a Prodrug with Significant anti-HIV Activity.EBI ACS Med Chem Lett 2: 877-881 (2011) TBA 2D 3D TSV
22328583 132 Identifying a selective substrate and inhibitor pair for the evaluation of CYP2J2 activity.EBI Drug Metab Dispos 40: 943-51 (2012) Pfizer Inc. 2D 3D TSV
22326396 32 Aminopyrimidinone cdc7 kinase inhibitors.EBI Bioorg Med Chem Lett 22: 1940-3 (2012) Abbott Laboratories 2D 3D TSV
22326168 67 Synthesis, SAR and biological evaluation of 1,6-disubstituted-1H-pyrazolo[3,4-d]pyrimidines as dual inhibitors of Aurora kinases and CDK1.EBI Bioorg Med Chem Lett 22: 2070-4 (2012) Biogen Idec Inc. 2D 3D TSV
22326166 40 Synthesis and structure-activity relationship (SAR) study of 4-azabenzoxazole analogues as H3 antagonists.EBI Bioorg Med Chem Lett 22: 2075-8 (2012) Merck Research Laboratories 2D 3D TSV
22326163 63 SAR-study on a new class of imidazo[1,2-a]pyridine-based inhibitors of 5-lipoxygenase.EBI Bioorg Med Chem Lett 22: 1969-75 (2012) ZAFES/LiFF/OSF Goethe-University Frankfurt 2D 3D TSV
22325951 41 Structure-activity relationship of the 7-hydroxy benzimidazole analogs as glycogen synthase kinase 3ß inhibitor.EBI Bioorg Med Chem Lett 22: 1891-4 (2012) CrystalGenomics, Inc. 2D 3D TSV
22325949 28 Novel TIPP (H-Tyr-Tic-Phe-Phe-OH) analogues displaying a wide range of efficacies at thed opioid receptor. Discovery of two highly potent and selectived opioid agonists.EBI Bioorg Med Chem Lett 22: 1899-902 (2012) Clinical Research Institute of Montreal 2D 3D TSV
22325948 52 Identification of fused bicyclic heterocycles as potent and selective 5-HT(2A) receptor antagonists for the treatment of insomnia.EBI Bioorg Med Chem Lett 22: 1870-3 (2012) Arena Pharmaceuticals Inc. 2D 3D TSV
22325946 36 3,4-Diarylpiperidines as potent renin inhibitors.EBI Bioorg Med Chem Lett 22: 1953-7 (2012) Merck Frosst Center for Therapeutic Research 2D 3D TSV
22325945 55 Design, synthesis, and evaluation of novel 4-thiazolylimidazoles as inhibitors of transforming growth factor-ß type I receptor kinase.EBI Bioorg Med Chem Lett 22: 2024-9 (2012) Taisho Pharmaceutical Co., Ltd 2D 3D TSV
22325943 71 Imidazo[1,2-a]pyrazines as novel PI3K inhibitors.EBI Bioorg Med Chem Lett 22: 1874-8 (2012) Spanish National Cancer Research Centre (CNIO). C/Melchor Fern£ndez Almagro 3 2D 3D TSV
22325942 31 Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.EBI Bioorg Med Chem Lett 22: 1854-9 (2012) AstraZeneca 2D 3D TSV
22325155 20 7-Substituted-pyrrolo[3,2-d]pyrimidine-2,4-dione derivatives as antagonists of the transient receptor potential ankyrin 1 (TRPA1) channel: a promising approach for treating pain and inflammation.EBI Bioorg Med Chem 20: 1690-8 (2012) University of Ferrara 2D 3D TSV
22325154 25 N-(4-Substituted-benzoyl)-N'-(ß-d-glucopyranosyl)ureas as inhibitors of glycogen phosphorylase: Synthesis and evaluation by kinetic, crystallographic, and molecular modelling methods.EBI Bioorg Med Chem 20: 1801-16 (2012) University of Debrecen 2D 3D TSV
22324546 55 Synthesis and evaluation of sulfonylnitrophenylthiazoles (SNPTs) as thyroid hormone receptor-coactivator interaction inhibitors.EBI J Med Chem 55: 2301-10 (2012) Institut Pasteur Korea 2D 3D TSV
22321216 2 Towards the preparation of radiolabeled 1-aryl-3-benzyl ureas: Radiosynthesis of [(11)C-carbonyl] AR-A014418 by [(11)C]CO(2) fixation.EBI Bioorg Med Chem Lett 22: 2099-101 (2012) University of Toronto 2D 3D TSV
22321215 16 Anti-tumor activity of new orally bioavailable 2-amino-5-(thiophen-2-yl)benzamide-series histone deacetylase inhibitors, possessing an aqueous soluble functional group as a surface recognition domain.EBI Bioorg Med Chem Lett 22: 1926-30 (2012) Kansai University 2D 3D TSV
22321214 42 Discovery of 4-hydroxy-1,6-naphthyridine-3-carbonitrile derivatives as novel PDE10A inhibitors.EBI Bioorg Med Chem Lett 22: 1944-8 (2012) AstraZeneca 2D 3D TSV
22321213 16 Effect of alkyl chain length on sphingosine kinase 2 selectivity.EBI Bioorg Med Chem Lett 22: 6817-20 (2012) Virginia Tech 2D 3D TSV
22320388 116 Development of Toxoplasma gondii calcium-dependent protein kinase 1 (TgCDPK1) inhibitors with potent anti-toxoplasma activity.EBI J Med Chem 55: 2416-26 (2012) University of Washington 2D 3D TSV
22320343 21 Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives.EBI J Med Chem 55: 1858-67 (2012) Amgen Inc. 2D 3D TSV
22320327 250 Structure-based design of novel class II c-Met inhibitors: 2. SAR and kinase selectivity profiles of the pyrazolone series.EBI J Med Chem 55: 1868-97 (2012) Amgen Inc. 2D 3D TSV
22318165 85 Exploration ofa-aminophosphonate N-derivatives as novel, potent and selective inhibitors of protein tyrosine phosphatases.EBI Eur J Med Chem 49: 354-64 (2012) Shanxi University 2D 3D TSV
22318160 12 Radiosynthesis of PET radiotracer as a prodrug for imaging group II metabotropic glutamate receptors in vivo.EBI Bioorg Med Chem Lett 22: 1958-62 (2012) Massachusetts General Hospital 2D 3D TSV
22318159 36 3,5-Disubstituted indole derivatives as selective human neuronal nitric oxide synthase (nNOS) inhibitors.EBI Bioorg Med Chem Lett 22: 1980-4 (2012) NeurAxon Inc. 2D 3D TSV
22318156 128 Discovery and hit-to-lead optimization of pyrrolopyrimidines as potent, state-dependent Na(v)1.7 antagonists.EBI Bioorg Med Chem Lett 22: 2052-62 (2012) Amgen Inc. 2D 3D TSV
22316555 12 Synthesis and properties of mRNA cap analogs containing imidodiphosphate moiety--fairly mimicking natural cap structure, yet resistant to enzymatic hydrolysis.EBI Bioorg Med Chem 20: 1699-710 (2012) University of Warsaw 2D 3D TSV
22316554 22 Development of live-cell imaging probes for monitoring histone modifications.EBI Bioorg Med Chem 20: 1887-92 (2012) Japan Science and Technology Agency 2D 3D TSV
22316553 1 AlCl3 induced (hetero)arylation of 2,3-dichloroquinoxaline: a one-pot synthesis of mono/disubstituted quinoxalines as potential antitubercular agents.EBI Bioorg Med Chem 20: 1711-22 (2012) University of Hyderabad Campus 2D 3D TSV
22316010 12 Synthesis and evaluation of novel radioligands for positron emission tomography imaging of metabotropic glutamate receptor subtype 1 (mGluR1) in rodent brain.EBI J Med Chem 55: 2342-52 (2012) National Institute of Radiological Sciences 2D 3D TSV
22315332 1 Preclinical disposition of GDC-0973 and prospective and retrospective analysis of human dose and efficacy predictions.EBI Drug Metab Dispos 40: 919-27 (2012) Genentech 2D 3D TSV
22313242 146 2-(Pyrrolidin-1-yl)ethyl-3,4-dihydroisoquinolin-1(2H)-one derivatives as potent and selective histamine-3 receptor antagonists.EBI J Med Chem 55: 2452-68 (2012) Pfizer Inc. 2D 3D TSV
22313227 78 Radiosynthesis and evaluation of an (18)F-labeled positron emission tomography (PET) radioligand for brain histamine subtype-3 receptors based on a nonimidazole 2-aminoethylbenzofuran chemotype.EBI J Med Chem 55: 2406-15 (2012) National Institute of Mental Health 2D 3D TSV
22310230 2 Methoxychalcone inhibitors of androgen receptor translocation and function.EBI Bioorg Med Chem Lett 22: 2105-9 (2012) National Cancer Institute 2D 3D TSV
22310229 102 Structure-activity relationship study of selective benzimidazole-based inhibitors of Cryptosporidium parvum IMPDH.EBI Bioorg Med Chem Lett 22: 1985-8 (2012) Brandeis University 2D 3D TSV
22310227 89 5-Aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors.EBI Bioorg Med Chem Lett 22: 1989-94 (2012) GlaxoSmithKline 2D 3D TSV
22309913 30 Inhibition of monoamine oxidase by selected C6-substituted chromone derivatives.EBI Eur J Med Chem 49: 343-53 (2012) North-West University 2D 3D TSV
22309912 28 Design, synthesis and biological evaluation of 6-substituted aminocarbonyl benzimidazole derivatives as nonpeptidic angiotensin II AT1 receptor antagonists.EBI Eur J Med Chem 49: 183-90 (2012) Beijing Institute of Technology 2D 3D TSV
22309911 13 Synthesis and biological evaluation of quinazoline and quinoline bearing 2,2,6,6-tetramethylpiperidine-N-oxyl as potential epidermal growth factor receptor(EGFR) tyrosine kinase inhibitors and EPR bio-probe agents.EBI Eur J Med Chem 49: 271-8 (2012) East China University of Science and Technology 2D 3D TSV
22309909 37 Synthesis, in vitro binding studies and docking of long-chain arylpiperazine nitroquipazine analogues, as potential serotonin transporter inhibitors.EBI Eur J Med Chem 49: 200-10 (2012) National Medicines Institute 2D 3D TSV
22309250 3 STAT-3 inhibitory bisabolanes from Carthamus glaucus.EBI J Nat Prod 75: 453-8 (2012) Universit£ di Napoli Federico II 2D 3D TSV
22309223 70 Melanin-concentrating hormone receptor 1 antagonists. Synthesis and structure-activity relationships of novel 3-(aminomethyl)quinolines.EBI J Med Chem 55: 2353-66 (2012) Takeda Pharmaceutical Company Limited 2D 3D TSV
22309208 8 Receptor-ligand interaction-based virtual screening for novel Eg5/kinesin spindle protein inhibitors.EBI J Med Chem 55: 2561-73 (2012) Korea Institute of Science and Technology 2D 3D TSV
22309188 2 Small peptide inhibitors of acetyl-peptide hydrolase having an uncommon mechanism of inhibition and a stable bent conformation.EBI J Med Chem 55: 2102-11 (2012) Istituto di Biostrutture e Bioimmagini 2D 3D TSV
22306122 90 The discovery of aminopyrazines as novel, potent Na(v)1.7 antagonists: hit-to-lead identification and SAR.EBI Bioorg Med Chem Lett 22: 2033-42 (2012) Amgen Inc. 2D 3D TSV
22305612 7 Recent advances in hypoxia-inducible factor (HIF)-1 inhibitors.EBI Eur J Med Chem 49: 24-40 (2012) Dongguk University-Seoul 2D 3D TSV
22305584 145 Discovery of azabenzimidazole derivatives as potent, selective inhibitors of TBK1/IKKe kinases.EBI Bioorg Med Chem Lett 22: 2063-9 (2012) AstraZeneca R&D Boston 2D 3D TSV
22305493 33 Discovery of a new class of ghrelin receptor antagonists.EBI Bioorg Med Chem Lett 22: 2046-51 (2012) Amgen Inc. 2D 3D TSV
22305342 33 Synthesis of chromeno[3,4-b]indoles as Lamellarin D analogues: a novel DYRK1A inhibitor class.EBI Eur J Med Chem 49: 379-96 (2012) Universit£ d'Orl£ans 2D 3D TSV
22304848 44 Synthesis and biological characterisation of sirtuin inhibitors based on the tenovins.EBI Bioorg Med Chem 20: 1779-93 (2012) University of St. Andrews 2D 3D TSV
22304847 1 Investigation of trypanothione reductase inhibitory activity by 1,3,4-thiadiazolium-2-aminide derivatives and molecular docking studies.EBI Bioorg Med Chem 20: 1760-6 (2012) Instituto Oswaldo Cruz 2D 3D TSV
22304006 1 Antiproliferative activity of trans-avicennol from Zanthoxylum chiloperone var. angustifolium against human cancer stem cells.EBI J Nat Prod 75: 257-61 (2012) Universit£ Paris-Sud 2D 3D TSV
22301214 4 Design, synthesis and pharmacological evaluation of new series of naphthalenic analogues as melatoninergic (MT1/MT2) and serotoninergic 5-HT2C dual ligands (I).EBI Eur J Med Chem 49: 310-23 (2012) Universit£ Lille Nord de France 2D 3D TSV
22300887 8 QSAR study and synthesis of new phenyltropanes as ligands of the dopamine transporter (DAT).EBI Bioorg Med Chem 20: 1388-95 (2012) INSERM 2D 3D TSV
22300886 5 Synthesis, molecular docking and biological evaluation of 1,3,4-oxadiazole derivatives as potential immunosuppressive agents.EBI Bioorg Med Chem 20: 1373-9 (2012) Nanjing University 2D 3D TSV
22300884 9 Selective and slow-binding inhibition of shikonin derivatives isolated from Lithospermum erythrorhizon on glycosyl hydrolase 33 and 34 sialidases.EBI Bioorg Med Chem 20: 1740-8 (2012) Korea Research Institute of Bioscience and Biotechnology 2D 3D TSV
22300661 21 Discovery of the first small molecule inhibitor of human DDX3 specifically designed to target the RNA binding site: towards the next generation HIV-1 inhibitors.EBI Bioorg Med Chem Lett 22: 2094-8 (2012) University of Siena 2D 3D TSV
22300659 4 Small molecule inhibitors of the HPV16-E6 interaction with caspase 8.EBI Bioorg Med Chem Lett 22: 2125-9 (2012) Loma Linda University School of Medicine 2D 3D TSV
22300657 29 Hit to lead SAR study on benzoxazole derivatives for an NPY Y5 antagonist.EBI Bioorg Med Chem Lett 22: 2020-3 (2012) Shionogi& Co., Ltd 2D 3D TSV
22299588 33 Inhibition of the ß-class carbonic anhydrases from Mycobacterium tuberculosis with carboxylic acids.BDB J Enzyme Inhib Med Chem 28: 392-6 (2013) Università degli Studi di Firenze 2D 3D TSV
22299586 14 Inhibitory effect of novel pyrazole carboxamide derivatives on human carbonic anhydrase enzyme.BDB J Enzyme Inhib Med Chem 28: 328-36 (2013) Dumlupinar University 2D 3D TSV
22299585 46 Analysis of saponins and phenolic compounds as inhibitors of a-carbonic anhydrase isoenzymes.BDB J Enzyme Inhib Med Chem 28: 412-7 (2013) Ege University 2D 3D TSV
22299583 34 Tripeptides with non-code amino acids as potential serine proteases inhibitors.BDB J Enzyme Inhib Med Chem 28: 639-43 (2013) Medical University of Bialystok 2D 3D TSV
22299579 1 Evaluation of a dithiocarbamate derivative as an inhibitor of human glutaredoxin-1.BDB J Enzyme Inhib Med Chem 28: 456-62 (2013) South Dakota State University 2D 3D TSV
22299578 74 Inhibition of the alpha- and beta-carbonic anhydrases from the gastric pathogen Helycobacter pylori with anions.BDB J Enzyme Inhib Med Chem 28: 388-91 (2013) Università degli Studi di Firenze 2D 3D TSV
22299577 12 Three new aromatic sulfonamide inhibitors of carbonic anhydrases I, II, IV and XII.BDB J Enzyme Inhib Med Chem 28: 289-93 (2013) Università di Firenze 2D 3D TSV
22299576 44 Metronidazole-coumarin conjugates and 3-cyano-7-hydroxy-coumarin act as isoform-selective carbonic anhydrase inhibitors.BDB J Enzyme Inhib Med Chem 28: 397-401 (2013) Ecole Nationale Supérieure de Chimie de Montpellier 2D 3D TSV
22299575 2 Inhibition of acetylpolyamine and spermine oxidases by the polyamine analogue chlorhexidine.BDB J Enzyme Inhib Med Chem 28: 463-7 (2013) University Roma Tre 2D 3D TSV
22297115 37 Inhibitors of acetyltransferase domain of N-acetylglucosamine-1-phosphate-uridyltransferase/glucosamine-1-phosphate-acetyltransferase (GlmU). Part 1: Hit to lead evaluation of a novel arylsulfonamide series.EBI Bioorg Med Chem Lett 22: 1510-9 (2012) AstraZeneca R&D Boston 2D 3D TSV
22297114 20 Dualß2-adrenoceptor agonists-PDE4 inhibitors for the treatment of asthma and COPD.EBI Bioorg Med Chem Lett 22: 1523-6 (2012) Sun Yat-sen University 2D 3D TSV
22297111 32 Novel morpholine ketone analogs as potent histamine H3 receptor inverse agonists with wake activity.EBI Bioorg Med Chem Lett 22: 1546-9 (2012) Cephalon, Inc. 2D 3D TSV
22296826 4 New active HIV-1 protease inhibitors derived from 3-hexanol: conformation study of the free inhibitors in crystalline state and in complex with the enzyme.BDB Chem Biol Drug Des 79: 798-809 (2012) Technical University of Lódz 2D 3D TSV
22292590 1 Enzymatic activity and immunoreactivity of Aca s 4, an alpha-amylase allergen from the storage mite Acarus siro.BDB BMC Biochem 13: 3 (2012) Academy of Sciences of the Czech Republic 2D 3D TSV
22290078 70 Discovery of aminoheterocycles as potent and brain penetrant prolylcarboxypeptidase inhibitors.EBI Bioorg Med Chem Lett 22: 1727-30 (2012) Merck Research Laboratories 2D 3D TSV
22290077 3 Concise synthesis of (+)-conduritol F and inositol analogues from naturally available (+)-proto-quercitol and their glucosidase inhibitory activity.EBI Bioorg Med Chem Lett 22: 1538-40 (2012) Chulalongkorn University 2D 3D TSV
22290076 44 Epiminocyclohepta[b]indole analogs as 5-HT6 antagonists.EBI Bioorg Med Chem Lett 22: 1494-8 (2012) AMRI 2D 3D TSV
22290075 60 4-phenoxypiperidine pyridazin-3-one histamine H(3) receptor inverse agonists demonstrating potent and robust wake promoting activity.EBI Bioorg Med Chem Lett 22: 1504-9 (2012) Cephalon, Inc. 2D 3D TSV
22289061 14 Identification of binding specificity-determining features in protein families.EBI J Med Chem 55: 1926-39 (2012) Sandia National Laboratories 2D 3D TSV
22285942 79 3D-QSAR and 3D-QSSR models of negative allosteric modulators facilitate the design of a novel selective antagonist of humana4ß2 neuronal nicotinic acetylcholine receptors.EBI Bioorg Med Chem Lett 22: 1797-813 (2012) The Ohio State University 2D 3D TSV
22285571 49 QSAR studies for prediction of cross-ß sheet aggregate binding affinity and selectivity.EBI Bioorg Med Chem 20: 1434-41 (2012) The Ohio State University College of Medicine 2D 3D TSV
22285569 107 Synthesis and evaluation of non-basic inhibitors of urokinase-type plasminogen activator (uPA).EBI Bioorg Med Chem 20: 1557-68 (2012) University of Antwerp 2D 3D TSV
22285172 124 Cloning, characterization and sulfonamide inhibition studies of ana-carbonic anhydrase from the living fossil sponge Astrosclera willeyana.EBI Bioorg Med Chem 20: 1403-10 (2012) Slovak Academy of Sciences 2D 3D TSV
22285028 22 Synthesis and evaluation of debromohymenialdisine-derived Chk2 inhibitors.EBI Bioorg Med Chem 20: 1475-81 (2012) Michigan State University 2D 3D TSV
22284818 4 First enantioselective syntheses of the dopamine D1 and D2 receptor modulators, (+)- and (-)-govadine.EBI Bioorg Med Chem Lett 22: 1557-9 (2012) University of British Columbia 2D 3D TSV
22284817 82 ¿-Carbolines: a novel class of cannabinoid agonists with high aqueous solubility and restricted CNS penetration.EBI Bioorg Med Chem Lett 22: 1619-24 (2012) AstraZeneca R&D Montreal 2D 3D TSV
22284362 91 Identification of biologically active PDE11-selective inhibitors using a yeast-based high-throughput screen.BDB Chem Biol 19: 155-63 (2012) Boston College 2D 3D TSV
22284361 37 Discovery of potent and selective covalent inhibitors of JNK.BDB Chem Biol 19: 140-54 (2012) Harvard Medical School 2D 3D TSV
22283328 28 Identification and structure-activity relationships of a novel series of estrogen receptor ligands based on 7-thiabicyclo[2.2.1]hept-2-ene-7-oxide.EBI J Med Chem 55: 2324-41 (2012) Wuhan University 2D 3D TSV
22282722 10 Molecular Insights into Human Monoamine Oxidase B Inhibition by the Glitazone Anti-Diabetes Drugs.EBI ACS Med Chem Lett 3: 39-42 (2012) TBA 2D 3D TSV
22281190 12 Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I.EBI Bioorg Med Chem Lett 22: 1579-81 (2012) The University of Sydney 2D 3D TSV
22281189 63 SAR ofa7 nicotinic receptor agonists derived from tilorone: exploration of a novel nicotinic pharmacophore.EBI Bioorg Med Chem Lett 22: 1633-8 (2012) Abbott Laboratories 2D 3D TSV
22280820 53 Novel inhibitors of nitric oxide synthase with antioxidant properties.EBI Eur J Med Chem 49: 118-26 (2012) Universit£ degli Studi di Catania 2D 3D TSV
22280816 1 Recent advances in antitubercular natural products.EBI Eur J Med Chem 49: 1-23 (2012) Universidad Aut£noma de Nuevo Le£n 2D 3D TSV
22280453 19 Irreversible inhibition of epidermal growth factor receptor activity by 3-aminopropanamides.EBI J Med Chem 55: 2251-64 (2012) Universit£ degli Studi di Parma 2D 3D TSV
22280402 12 "True" antiandrogens-selective non-ligand-binding pocket disruptors of androgen receptor-coactivator interactions: novel tools for prostate cancer.EBI J Med Chem 55: 1635-44 (2012) Trinity College 2D 3D TSV
22280363 104 Defining the mechanism of action and enzymatic selectivity of psammaplin A against its epigenetic targets.EBI J Med Chem 55: 1731-50 (2012) Imperial College London 2D 3D TSV
22277589 72 Quinoline- and isoquinoline-sulfonamide derivatives of LCAP as potent CNS multi-receptor-5-HT1A/5-HT2A/5-HT7 and D2/D3/D4-agents: the synthesis and pharmacological evaluation.EBI Bioorg Med Chem 20: 1545-56 (2012) Jagiellonian University Medical College 2D 3D TSV
22277588 25 Design, synthesis and biological evaluation of N-phenylsulfonylnicotinamide derivatives as novel antitumor inhibitors.EBI Bioorg Med Chem 20: 1411-6 (2012) Nanjing University 2D 3D TSV
22277279 9 Carbonic anhydrase VII is S-glutathionylated without loss of catalytic activity and affinity for sulfonamide inhibitors.EBI Bioorg Med Chem Lett 22: 1560-4 (2012) Istituto di Biostrutture e Bioimmagini-CNR 2D 3D TSV
22277094 59 Optimization of hydroxybenzothiazoles as novel potent and selective inhibitors of 17ß-HSD1.EBI J Med Chem 55: 2469-73 (2012) Saarland University 2D 3D TSV
22277057 11 Highly potent and selective fluorescent antagonists of the human adenosine A3 receptor based on the 1,2,4-triazolo[4,3-a]quinoxalin-1-one scaffold.EBI J Med Chem 55: 1771-82 (2012) University of Nottingham 2D 3D TSV
22276953 63 A new strategy for the development of highly potent and selective plasmin inhibitors.EBI J Med Chem 55: 1171-80 (2012) Philipps University Marburg 2D 3D TSV
22276851 4 Caspase-1 and -3 inhibiting drimane sesquiterpenoids from the extremophilic fungus Penicillium solitum.EBI J Nat Prod 75: 262-6 (2012) University of Montana 2D 3D TSV
22276693 5 Trichostatin analogues JBIR-109, JBIR-110, and JBIR-111 from the marine sponge-derived Streptomyces sp. RM72.EBI J Nat Prod 75: 285-9 (2012) Biomedicinal Information Research Center (BIRC) 2D 3D TSV
22276570 112 Dithiocarbamates strongly inhibit carbonic anhydrases and show antiglaucoma action in vivo.EBI J Med Chem 55: 1721-30 (2012) Universit£ degli Studi di Firenze 2D 3D TSV
22272748 46 Fragment-based and structure-guided discovery and optimization of Rho kinase inhibitors.EBI J Med Chem 55: 2474-8 (2012) H. Lee Moffitt Cancer Center and Research Institute 2D 3D TSV
22269278 50 Angiogenesis inhibitors identified by cell-based high-throughput screening: synthesis, structure-activity relationships and biological evaluation of 3-[(E)-styryl]benzamides that specifically inhibit endothelial cell proliferation.EBI Bioorg Med Chem 20: 1442-60 (2012) Chugai Pharmaceutical Co., Ltd. 2D 3D TSV
22269276 3 Synthesis and evaluation of malonate-based inhibitors of phosphosugar-metabolizing enzymes: class II fructose-1,6-bis-phosphate aldolases, type I phosphomannose isomerase, and phosphoglucose isomerase.EBI Bioorg Med Chem 20: 1511-20 (2012) Univ. Paris-Sud 2D 3D TSV
22268551 42 Acylthiourea, acylurea, and acylguanidine derivatives with potent hedgehog inhibiting activity.EBI J Med Chem 55: 1559-71 (2012) Universit£ degli Studi di Siena 2D 3D TSV
22268448 34 New pyridobenzoxazepine derivatives derived from 5-(4-methylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine (JL13): chemical synthesis and pharmacological evaluation.EBI J Med Chem 55: 1572-82 (2012) University of Li£ge 2D 3D TSV
22267981 30 CoA Adducts of 4-Oxo-4-Phenylbut-2-enoates: Inhibitors of MenB from the M. tuberculosis Menaquinone Biosynthesis Pathway.EBI ACS Med Chem Lett 2: 818-823 (2011) TBA 2D 3D TSV
22266039 119 Hit to lead evaluation of 1,2,3-triazolo[4,5-b]pyridines as PIM kinase inhibitors.EBI Bioorg Med Chem Lett 22: 1591-7 (2012) Spanish National Cancer Research Centre (CNIO) 2D 3D TSV
22266038 55 Balancing hERG affinity and absorption in the discovery of AZD5672, an orally active CCR5 antagonist for the treatment of rheumatoid arthritis.EBI Bioorg Med Chem Lett 22: 1655-9 (2012) AstraZeneca 2D 3D TSV
22266037 2 New inhibitor of 3-phosphoinositide dependent protein kinase-1 identified from virtual screening.EBI Bioorg Med Chem Lett 22: 1629-32 (2012) Central China Normal University 2D 3D TSV
22266036 116 Fused tricyclic mGluR1 antagonists for the treatment of neuropathic pain.EBI Bioorg Med Chem Lett 22: 1575-8 (2012) Merck Research Laboratories 2D 3D TSV
22264754 36 17ß-Arylsulfonamides of 17ß-aminoestra-1,3,5(10)-trien-3-ol as highly potent inhibitors of steroid sulfatase.EBI Bioorg Med Chem 20: 1535-44 (2012) University of Waterloo 2D 3D TSV
22264488 58 Discovery of benzodihydroisofurans as novel, potent, bioavailable and brain-penetrant prolylcarboxypeptidase inhibitors.EBI Bioorg Med Chem Lett 22: 1550-6 (2012) Merck Research Laboratories 2D 3D TSV
22264487 5 Aß-tryptase inhibitor with a tropanylamide scaffold to improve in vitro stability and to lower hERG channel binding affinity.EBI Bioorg Med Chem Lett 22: 1606-10 (2012) Sanofi Pharmaceuticals 2D 3D TSV
22264486 62 Imidazopyridines as selective CYP3A4 inhibitors.EBI Bioorg Med Chem Lett 22: 1611-4 (2012) The Scripps Research Institute 2D 3D TSV
22264485 64 Discovery of CS-2100, a potent, orally active and S1P3-sparing S1P1 agonist.EBI Bioorg Med Chem Lett 22: 1788-92 (2012) Daiichi Sankyo Co., Ltd 2D 3D TSV
22264484 28 Synthesis and antihypertensive activity of pyrimidin-4(3H)-one derivatives as losartan analogue for new angiotensin II receptor type 1 (AT1) antagonists.EBI Bioorg Med Chem Lett 22: 1649-54 (2012) Kyung Hee University 2D 3D TSV
22264481 58 Discovery of a second generation agonist of the orphan G-protein coupled receptor GPR119 with an improved profile.EBI Bioorg Med Chem Lett 22: 1750-5 (2012) Arena Pharmaceuticals 2D 3D TSV
22264478 36 Optimization of phenylacetic acid derivatives for balanced CRTH2 and DP dual antagonists.EBI Bioorg Med Chem Lett 22: 1686-9 (2012) Amgen Inc. 2D 3D TSV
22264476 60 Discovery of aminopiperidine-based Smac mimetics as IAP antagonists.EBI Bioorg Med Chem Lett 22: 1690-4 (2012) AstraZeneca R&D Boston 2D 3D