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28994286 2 Novel Derivative of Bardoxolone Methyl Improves Safety for the Treatment of Diabetic Nephropathy.EBI J Med Chem 60: 8847-8857 (2017) Crystal Pharmatech Co., Ltd. 2D 3D TSV
28992413 12 Phenotypic Optimization of Urea-Thiophene Carboxamides To Yield Potent, Well Tolerated, and Orally Active Protective Agents against Aminoglycoside-Induced Hearing Loss.EBI J Med Chem 61: 84-97 (2018) University of Washington 2D 3D TSV
28991472 14 The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen.EBI J Med Chem 60: 8989-9002 (2017) Celgene Corporation 2D 3D TSV
28991465 28 Inhibitors to Overcome Secondary Mutations in the Stem Cell Factor Receptor KIT.EBI J Med Chem 60: 8801-8815 (2017) TU Dortmund University 2D 3D TSV
28991462 360 Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/?-Aminobutyric Acid Transporter 1 (BGT1).EBI J Med Chem 60: 8834-8846 (2017) University of Copenhagen 2D 3D TSV
28991459 70 Methyl 3-(3-(4-(2,4,4-Trimethylpentan-2-yl)phenoxy)-propanamido)benzoate as a Novel and Dual Malate Dehydrogenase (MDH) 1/2 Inhibitor Targeting Cancer Metabolism.EBI J Med Chem 60: 8631-8646 (2017) Dongguk University 2D 3D TSV
28988626 25 Synthesis and structure activity relationships of carbamimidoylcarbamate derivatives as novel vascular adhesion protein-1 inhibitors.EBI Bioorg Med Chem 25: 6024-6038 (2017) Astellas Pharma Inc. 2D 3D TSV
28986116 87 9-Substituted acridine derivatives as acetylcholinesterase and butyrylcholinesterase inhibitors possessing antioxidant activity for Alzheimer's disease treatment.EBI Bioorg Med Chem 25: 5981-5994 (2017) Institute of Physiologically Active Compounds Russian Academy of Sciences 2D 3D TSV
28986114 2 Synthesis of photocaged 6-O-(2-nitrobenzyl)guanosine and 4-O-(2-nitrobenzyl) uridine triphosphates for photocontrol of the RNA transcription reaction.EBI Bioorg Med Chem 25: 6007-6015 (2017) Tokyo Institute of Technology 2D 3D TSV
28985058 20 Identification of a Novel 1,2,3,4-Tetrahydrobenzo[b][1,6]naphthyridine Analogue as a Potent Phosphodiesterase 5 Inhibitor with Improved Aqueous Solubility for the Treatment of Alzheimer's Disease.EBI J Med Chem 60: 8858-8875 (2017) Columbia University 2D 3D TSV
28976752 51 Synthesis of Potent and Selective Inhibitors of Aldo-Keto Reductase 1B10 and Their Efficacy against Proliferation, Metastasis, and Cisplatin Resistance of Lung Cancer Cells.EBI J Med Chem 60: 8441-8455 (2017) Gifu Pharmaceutical University 2D 3D TSV
28972753 82 Click-Chemistry-Mediated Synthesis of Selective Melanocortin Receptor 4 Agonists.EBI J Med Chem 60: 8716-8730 (2017) University of Copenhagen 2D 3D TSV
28968083 4 Design, Synthesis, and Characterization of N-Oxide-Containing Heterocycles with in Vivo Sterilizing Antitubercular Activity.EBI J Med Chem 60: 8647-8660 (2017) S£o Paulo State University (UNESP) 2D 3D TSV
28964635 10 Pentacyclic triterpenes as?-glucosidase and?-amylase inhibitors: Structure-activity relationships and the synergism with acarbose.EBI Bioorg Med Chem Lett 27: 5065-5070 (2017) Dalian University of Technology 2D 3D TSV
28958625 88 Discovery of imidazo[1,2-a]-, [1,2,4]triazolo[4,3-a]-, and [1,2,4]triazolo[1,5-a]pyridine-8-carboxamide negative allosteric modulators of metabotropic glutamate receptor subtype 5.EBI Bioorg Med Chem Lett 27: 4858-4866 (2017) Vanderbilt University 2D 3D TSV
28958623 35 Identification of selective 8-(piperidin-4-yloxy)quinoline sulfone and sulfonamide histamine HEBI Bioorg Med Chem Lett 27: 4914-4919 (2017) GlaxoSmithKline Medicines Research Centre 2D 3D TSV
28958622 7 Plasma-induced dimerization of phloridzin as a new class of anti-adipogenic agents.EBI Bioorg Med Chem Lett 27: 4889-4892 (2017) Daegu University 2D 3D TSV
28958620 21 Discovery and SAR of a novel series of Natriuretic Peptide Receptor-A (NPR-A) agonists.EBI Bioorg Med Chem Lett 27: 4904-4907 (2017) Asubio Pharma Co. Ltd 2D 3D TSV
28956923 34 Discovery of 1-(4-(4-Amino-3-(4-(2-morpholinoethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea (CHMFL-FLT3-213) as a Highly Potent Type II FLT3 Kinase Inhibitor Capable of Overcoming a Variety of FLT3 Kinase Mutants in FLT3-ITD Positive AML.EBI J Med Chem 60: 8407-8424 (2017) Chinese Academy of Sciences 2D 3D TSV
28954197 11 Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action.EBI J Med Chem 60: 8394-8406 (2017) Showa Pharmaceutical University 2D 3D TSV
28953404 70 Targeted Polypharmacology: Discovery of a Highly Potent Non-Hydroxamate Dual Matrix Metalloproteinase (MMP)-10/-13 Inhibitor.EBI J Med Chem 60: 9585-9598 (2017) ZHAW Zurich University of Applied Sciences 2D 3D TSV
28953386 66 Design and Synthesis of Ligand Efficient Dual Inhibitors of Janus Kinase (JAK) and Histone Deacetylase (HDAC) Based on Ruxolitinib and Vorinostat.EBI J Med Chem 60: 8336-8357 (2017) National University of Singapore 2D 3D TSV
28953378 66 Discovery of a Potent and Specific M. tuberculosis Leucyl-tRNA Synthetase Inhibitor: (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol (GSK656).EBI J Med Chem 60: 8011-8026 (2017) Anacor Pharmaceuticals, Inc. 2D 3D TSV
28951079 5 PTP1B inhibitors from the seeds of Iris sanguinea and their insulin mimetic activities via AMPK and ACC phosphorylation.EBI Bioorg Med Chem Lett 27: 5076-5081 (2017) Seoul National University 2D 3D TSV
28949547 1 Exploring Heme and Hemoglobin Binding Regions of Plasmodium Heme Detoxification Protein for New Antimalarial Discovery.EBI J Med Chem 60: 8298-8308 (2017) International Centre for Genetic Engineering and Biotechnology 2D 3D TSV
28949521 88 Discovery of N-(4-(2,4-Difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl)ethanesulfonamide (ABBV-075/Mivebresib), a Potent and Orally Available Bromodomain and Extraterminal Domain (BET) Family Bromodomain Inhibitor.EBI J Med Chem 60: 8369-8384 (2017) AbbVie Inc. 2D 3D TSV
28949138 24 Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.EBI J Med Chem 60: 8192-8200 (2017) University of Copenhagen 2D 3D TSV
28947155 34 Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I.EBI Bioorg Med Chem Lett 27: 4730-4734 (2017) Sanofi Genzyme 2D 3D TSV
28947154 12 Design, synthesis and biological evaluation of novel histone deacetylase inhibitors incorporating 4-aminoquinazolinyl systems as capping groups.EBI Bioorg Med Chem Lett 27: 4885-4888 (2017) Shanghai Institute of Pharmaceutical Industry 2D 3D TSV
28947151 62 Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors.EBI Bioorg Med Chem Lett 27: 4908-4913 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28945083 33 In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.EBI J Med Chem 60: 8552-8564 (2017) National Institute of Biological Sciences, Beijing 2D 3D TSV
28943042 12 Structure-activity relationship study of?-oxidation resistant indole-based 5-oxo-6,8,11,14-eicosatetraenoic acid (5-oxo-ETE) receptor antagonists.EBI Bioorg Med Chem Lett 27: 4770-4776 (2017) Florida Institute of Technology 2D 3D TSV
28939121 20 Discovery of novel [1,2,4]triazolo[4,3-a]quinoxaline aminophenyl derivatives as BET inhibitors for cancer treatment.EBI Bioorg Med Chem Lett 27: 4606-4613 (2017) Korea Research Institute of Chemical Technology 2D 3D TSV
28938069 1 Molecular Recognition of Agonists and Antagonists by the Nucleotide-Activated G Protein-Coupled P2YEBI J Med Chem 60: 8425-8440 (2017) University of Bonn 2D 3D TSV
28937774 107 Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases.EBI J Med Chem 60: 8591-8605 (2017) AstraZeneca 2D 3D TSV
28935264 80 A potent neuromedin U receptor 2-selective alkylated peptide.EBI Bioorg Med Chem Lett 27: 4626-4629 (2017) Takeda Pharmaceutical Company, Ltd 2D 3D TSV
28934246 18 Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.EBI PLoS ONE 12: 1-16 (2017) Pfizer Inc. 2D 3D TSV
28933851 32 Design and Structure-Guided Development of Novel Inhibitors of the Xeroderma Pigmentosum Group A (XPA) Protein-DNA Interaction.EBI J Med Chem 60: 8055-8070 (2017) Indiana University School of Medicine 2D 3D TSV
28933846 56 Inhibition of Calcium Dependent Protein Kinase 1 (CDPK1) by Pyrazolopyrimidine Analogs Decreases Establishment and Reoccurrence of Central Nervous System Disease by Toxoplasma gondii.EBI J Med Chem 60: 9976-9989 (2017) University of California 2D 3D TSV
28933546 1 Rational Design of Selective Adenine-Based Scaffolds for Inactivation of Bacterial Histidine Kinases.EBI J Med Chem 60: 8170-8182 (2017) University of Minnesota 2D 3D TSV
28929756 8 Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.EBI J Med Chem 60: 8160-8169 (2017) Stockholm University 2D 3D TSV
28929751 19 Structural Biology-Inspired Discovery of Novel KRAS-PDE? Inhibitors.EBI J Med Chem 60: 9400-9406 (2017) Second Military Medical University 2D 3D TSV
28927796 42 Development and evaluation of 4-(pyrrolidin-3-yl)benzonitrile derivatives as inhibitors of lysine specific demethylase 1.EBI Bioorg Med Chem Lett 27: 4755-4759 (2017) University of Manchester 2D 3D TSV
28927795 1 Synthesis and evaluation of the NSCLC anti-cancer activity and physical properties of 4-aryl-N-phenylpyrimidin-2-amines.EBI Bioorg Med Chem Lett 27: 4749-4754 (2017) Kasetsart University 2D 3D TSV
28927794 114 Discovery and optimization of oxadiazole-based FLAP inhibitors.EBI Bioorg Med Chem Lett 27: 4652-4659 (2017) Boehringer Ingelheim Pharmaceuticals 2D 3D TSV
28927793 97 Discovery of N-substituted 7-azaindoles as Pan-PIM kinase inhibitors - Lead series identification - Part II.EBI Bioorg Med Chem Lett 27: 4735-4740 (2017) Sanofi Genzyme 2D 3D TSV
28927791 8 Design and synthesis of novel PRMT1 inhibitors and investigation of their binding preferences using molecular modelling.EBI Bioorg Med Chem Lett 27: 4635-4642 (2017) Ningxia Medical University 2D 3D TSV
28927786 52 Discovery of highly potent, selective, covalent inhibitors of JAK3.EBI Bioorg Med Chem Lett 27: 4622-4625 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28926243 58 Are We There Yet? Applying Thermodynamic and Kinetic Profiling on Embryonic Ectoderm Development (EED) Hit-to-Lead Program.EBI J Med Chem 60: 8321-8335 (2017) AbbVie Inc. 2D 3D TSV
28925695 25 Nanomolar Inhibitors of Glycogen Phosphorylase Based on?-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study.EBI J Med Chem 60: 9251-9262 (2017) University of Debrecen 2D 3D TSV
28921985 30 Computer-Aided Identification and Lead Optimization of Dual Murine Double Minute 2 and 4 Binders: Structure-Activity Relationship Studies and Pharmacological Activity.EBI J Med Chem 60: 8115-8130 (2017) Universit£ degli Studi di Napoli Federico II 2D 3D TSV
28920684 13 Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation.EBI J Med Chem 60: 7820-7834 (2017) University of Wisconsin-Madison 2D 3D TSV
28919339 8 Novel xanthone-polyamine conjugates as catalytic inhibitors of human topoisomerase II?.EBI Bioorg Med Chem Lett 27: 4687-4693 (2017) Alma Mater Studiorum-University of Bologna 2D 3D TSV
28916341 97 Design, synthesis and biological evaluation of benzamide and phenyltetrazole derivatives with amide and urea linkers as BCRP inhibitors.EBI Bioorg Med Chem Lett 27: 4698-4704 (2017) St. John's University 2D 3D TSV
28916340 23 Identification of potent, nonabsorbable agonists of the calcium-sensing receptor for GI-specific administration.EBI Bioorg Med Chem Lett 27: 4673-4677 (2017) GlaxoSmithKline 2D 3D TSV
28916339 12 d-Amino acid mutation of PMI as potent dual peptide inhibitors of p53-MDM2/MDMX interactions.EBI Bioorg Med Chem Lett 27: 4678-4681 (2017) University of Maryland 2D 3D TSV
28916158 28 Pyrrolizines: Design, synthesis, anticancer evaluation and investigation of the potential mechanism of action.EBI Bioorg Med Chem 25: 5637-5651 (2017) Umm Al-Qura University 2D 3D TSV
28910100 2 Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.EBI J Med Chem 60: 8708-8715 (2017) University of Vienna 2D 3D TSV
28902994 55 Discovery, Structure-Activity Relationship, and Antiparkinsonian Effect of a Potent and Brain-Penetrant Chemical Series of Positive Allosteric Modulators of Metabotropic Glutamate Receptor 4.EBI J Med Chem 60: 8515-8537 (2017) Prexton Therapeutics 2D 3D TSV
28892629 74 Development of (4-Cyanophenyl)glycine Derivatives as Reversible Inhibitors of Lysine Specific Demethylase 1.EBI J Med Chem 60: 7984-7999 (2017) University of Manchester 2D 3D TSV
28892605 20 Inhibitors of the Diadenosine Tetraphosphate Phosphorylase Rv2613c of Mycobacterium tuberculosis.BDB ACS Chem Biol 12: 2682-2689 (2017) University of Konstanz 2D 3D TSV
28892388 15 Novel Radiolabeled Vanilloid with Enhanced Specificity for Human Transient Receptor Potential Vanilloid 1 (TRPV1).EBI J Med Chem 60: 8246-8252 (2017) National Cancer Institute 2D 3D TSV
28888661 23 Rational design of conformationally constrained oxazolidinone-fused 1,2,3,4-tetrahydroisoquinoline derivatives as potential PDE4 inhibitors.EBI Bioorg Med Chem 25: 5709-5717 (2017) South China Agricultural University 2D 3D TSV
28887000 72 Development of sulfonamides incorporating phenylacrylamido functionalities as carbonic anhydrase isoforms I, II, IX and XII inhibitors.EBI Bioorg Med Chem 25: 5726-5732 (2017) National Institute of Pharmaceutical Education and Research (NIPER) 2D 3D TSV
28886997 12 Analysis of the binding sites of vitamin D 1?-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: Homology modelling, molecular dynamics simulations and identification of key binding requirements.EBI Bioorg Med Chem 25: 5629-5636 (2017) Cardiff University 2D 3D TSV
28886996 23 A prodrug design for improved oral absorption and reduced hepatic interaction.EBI Bioorg Med Chem 25: 5569-5575 (2017) Evestra, Inc. 2D 3D TSV
28885834 80 Small Molecule Inhibitors Simultaneously Targeting Cancer Metabolism and Epigenetics: Discovery of Novel Nicotinamide Phosphoribosyltransferase (NAMPT) and Histone Deacetylase (HDAC) Dual Inhibitors.EBI J Med Chem 60: 7965-7983 (2017) Second Military Medical University 2D 3D TSV
28885019 6 Sulfonium as a Surrogate for Ammonium: A New?7 Nicotinic Acetylcholine Receptor Partial Agonist with Desensitizing Activity.EBI J Med Chem 60: 7928-7934 (2017) University of Florida 2D 3D TSV
28882502 27 Design and synthesis of benzoacridines as estrogenic and anti-estrogenic agents.EBI Bioorg Med Chem 25: 5216-5237 (2017) Kyushu University 2D 3D TSV
28880552 121 Novel Inhibitors of Staphyloxanthin Virulence Factor in Comparison with Linezolid and Vancomycin versus Methicillin-Resistant, Linezolid-Resistant, and Vancomycin-Intermediate Staphylococcus aureus Infections in Vivo.EBI J Med Chem 60: 8145-8159 (2017) East China University of Science and Technology 2D 3D TSV
28873303 1 Discovery of Novel Macrocyclic Hedgehog Pathway Inhibitors Acting by Suppressing the Gli-Mediated Transcription.EBI J Med Chem 60: 8218-8245 (2017) Shanghai Institute of Materia Medica (SIMM) 2D 3D TSV
28870802 176 ?-Arrestin biased dopamine D2 receptor partial agonists: Synthesis and pharmacological evaluation.EBI Bioorg Med Chem 25: 5613-5628 (2017) Friedrich-Alexander University Erlangen-N£rnberg 2D 3D TSV
28866374 32 1-Phenyl-1H-indole derivatives as a new class of Bcl-2/Mcl-1 dual inhibitors: Design, synthesis, and preliminary biological evaluation.EBI Bioorg Med Chem 25: 5548-5556 (2017) Shandong University 2D 3D TSV
28866269 61 Discovery of a novel, CNS penetrant MEBI Bioorg Med Chem Lett 27: 4274-4279 (2017) Vanderbilt University 2D 3D TSV
28858511 1 Anchimerically Activated ProTides as Inhibitors of Cap-Dependent Translation and Inducers of Chemosensitization in Mantle Cell Lymphoma.EBI J Med Chem 60: 8131-8144 (2017) Mayo Clinic 2D 3D TSV
28858494 30 Structure-Activity Relationships of Potent, Targeted Covalent Inhibitors That Abolish Both the Transamidation and GTP Binding Activities of Human Tissue Transglutaminase.EBI J Med Chem 60: 7910-7927 (2017) University of Ottawa 2D 3D TSV
28858485 80 Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5.EBI J Med Chem 60: 7781-7798 (2017) University of Helsinki 2D 3D TSV
28853885 29 Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).EBI J Med Chem 60: 7835-7849 (2017) Pfizer Inc. 2D 3D TSV
28853575 31 Structure-Guided Development of Covalent and Mutant-Selective Pyrazolopyrimidines to Target T790M Drug Resistance in Epidermal Growth Factor Receptor.EBI J Med Chem 60: 7725-7744 (2017) TU Dortmund University 2D 3D TSV
28850227 85 Natural-Products-Inspired Use of the gem-Dimethyl Group in Medicinal Chemistry.EBI J Med Chem 61: 2166-2210 (2018) St. John's University 2D 3D TSV
28849908 13 Selective Targeting of Bromodomains of the Bromodomain-PHD Fingers Family Impairs Osteoclast Differentiation.BDB ACS Chem Biol 12: 2619-2630 (2017) Oxford University 2D 3D TSV
28845983 81 A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis.EBI J Med Chem 60: 7703-7724 (2017) Goethe University Frankfurt 2D 3D TSV
28844803 50 Picomolar inhibition of?-galactosidase (bovine liver) attributed to loop closure.EBI Bioorg Med Chem 25: 5194-5202 (2017) University of Arkansas 2D 3D TSV
28844389 30 Synthesis and biological evaluations of new nitric oxide-anti-inflammatory drug hybrids.EBI Bioorg Med Chem Lett 27: 4358-4369 (2017) Beni-Suef University 2D 3D TSV
28843845 2 Synthesis, pH dependent, plasma and enzymatic stability of bergenin prodrugs for potential use against rheumatoid arthritis.EBI Bioorg Med Chem 25: 5513-5521 (2017) CSIR-Indian Institute of Integrative Medicine 2D 3D TSV
28841282 2 Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors.BDB ACS Chem Biol 12: 2491-2497 (2017) Istituto Italiano di Tecnologia 2D 3D TSV
28838831 17 Conjugates of 18?-glycyrrhetinic acid derivatives with 3-(1H-benzo[d]imidazol-2-yl)propanoic acid as Pin1 inhibitors displaying anti-prostate cancer ability.EBI Bioorg Med Chem 25: 5441-5451 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28838830 21 Synthesis and biological evaluation of 8-aryl-2-morpholino-7-O-substituted benzo[e][1,3]oxazin-4-ones against DNA-PK, PI3K, PDE3A enzymes and platelet aggregation.EBI Bioorg Med Chem 25: 5531-5536 (2017) La Trobe University 2D 3D TSV
28838696 45 Synthesis and optimization of 4,5,6,7-tetrahydrooxazolo[4,5-c]pyridines as potent and orally-active metabotropic glutamate receptor 5 negative allosteric modulators.EBI Bioorg Med Chem Lett 27: 4331-4335 (2017) Sumitomo Dainippon Pharma 2D 3D TSV
28838691 6 Quinazoline-1-deoxynojirimycin hybrids as high active dual inhibitors of EGFR and?-glucosidase.EBI Bioorg Med Chem Lett 27: 4309-4313 (2017) Key Laboratory of the Ministry of Education for Medicinal Resources and Natural Pharmaceutical Chemistry 2D 3D TSV
28836754 31 Cell Lysate-Based AlphaLISA Deubiquitinase Assay Platform for Identification of Small Molecule Inhibitors.BDB ACS Chem Biol 12: 2399-2407 (2017) University of Delaware 2D 3D TSV
28835346 3 The discovery of IDX21437: Design, synthesis and antiviral evaluation of 2'-?-chloro-2'-?-C-methyl branched uridine pronucleotides as potent liver-targeted HCV polymerase inhibitors.EBI Bioorg Med Chem Lett 27: 4323-4330 (2017) IDENIX an MSD Company 2D 3D TSV
28834431 130 Design, Synthesis, and Biological Evaluation of Novel Type IEBI J Med Chem 60: 8027-8054 (2017) Eberhard-Karls-Universitaet Tuebingen 2D 3D TSV
28830649 101 Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.EBI Bioorg Med Chem Lett 27: 4370-4376 (2017) Genentech 2D 3D TSV
28829592 109 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology.EBI J Med Chem 60: 7524-7538 (2017) University of Basel 2D 3D TSV
28827110 54 Synthesis and biological evaluation of N9-cis-cyclobutylpurine derivatives for use as cyclin-dependent kinase (CDK) inhibitors.EBI Bioorg Med Chem Lett 27: 4399-4404 (2017) Korea Research Institute of Chemical Technology 2D 3D TSV
28825813 79 Highly Potent and Selective New Diphenethylamines Interacting with the?-Opioid Receptor: Synthesis, Pharmacology, and Structure-Activity Relationships.EBI J Med Chem 60: 7579-7590 (2017) University of Innsbruck 2D 3D TSV
28820267 4 Causes and Significance of Increased Compound Potency in Cellular or Physiological Contexts.EBI J Med Chem 61: 1767-1773 (2018) Merck& Co. Inc. 2D 3D TSV
28820254 17 Blockade of Asparagine Endopeptidase Inhibits Cancer Metastasis.EBI J Med Chem 60: 7244-7255 (2017) Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta 2D 3D TSV
28818462 157 Discovery of non-zwitterionic aryl sulfonamides as NaEBI Bioorg Med Chem 25: 5490-5505 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28817930 35 Identification of a New Zinc Binding Chemotype by Fragment Screening.EBI J Med Chem 60: 7333-7349 (2017) Griffith University 2D 3D TSV
28817277 34 Discovery and Characterization of (R)-6-Neopentyl-2-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4(9H)-one (PF-06462894), an Alkyne-Lacking Metabotropic Glutamate Receptor 5 Negative Allosteric Modulator Profiled in both Rat and Nonhuman Primates.EBI J Med Chem 60: 7764-7780 (2017) Pfizer Inc. 2D 3D TSV
28816449 14 Paralog Specificity Determines Subcellular Distribution, Action Mechanism, and Anticancer Activity of TRAP1 Inhibitors.EBI J Med Chem 60: 7569-7578 (2017) Ulsan National Institutes of Science and Technology (UNIST) 2D 3D TSV
28813605 68 Structure-Activity Relationship Studies on a Macrocyclic Agouti-Related Protein (AGRP) Scaffold Reveal Agouti Signaling Protein (ASP) Residue Substitutions Maintain Melanocortin-4 Receptor Antagonist Potency and Result in Inverse Agonist Pharmacology at the Melanocortin-5 Receptor.EBI J Med Chem 60: 8103-8114 (2017) University of Minnesota 2D 3D TSV
28813147 10 Synthesis and Evaluation of Asymmetric Acyclic Nucleoside Bisphosphonates as Inhibitors of Plasmodium falciparum and Human Hypoxanthine-Guanine-(Xanthine) Phosphoribosyltransferase.EBI J Med Chem 60: 7539-7554 (2017) The Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences 2D 3D TSV
28811134 28 A new chemotype inhibitor for the human organic cation transporter 3 (hOCT3).EBI Bioorg Med Chem Lett 27: 4440-4445 (2017) Virginia Commonwealth University 2D 3D TSV
28809565 4 Dipicolinic Acid Derivatives as Inhibitors of New Delhi Metallo-?-lactamase-1.EBI J Med Chem 60: 7267-7283 (2017) University of California at San Diego 2D 3D TSV
28807575 58 Triple reuptake inhibitors: Design, synthesis and structure-activity relationship of benzylpiperidine-tetrazoles.EBI Bioorg Med Chem 25: 5278-5289 (2017) Chonnam National University 2D 3D TSV
28807572 74 Identification of highly selective and potent orexin receptor 1 antagonists derived from a dual orexin receptor 1/2 antagonist based on the structural framework of pyrazoylethylbenzamide.EBI Bioorg Med Chem 25: 5203-5215 (2017) Taisho Pharmaceutical Co., Ltd. 2D 3D TSV
28806076 60 Structure-Affinity Relationships and Structure-Kinetics Relationships of Pyrido[2,1-f]purine-2,4-dione Derivatives as Human Adenosine AEBI J Med Chem 60: 7555-7568 (2017) Leiden University 2D 3D TSV
28802633 2 1-Acetyl-5-phenyl-1H-pyrrol-3-ylacetate: An aldose reductase inhibitor for the treatment of diabetic nephropathy.EBI Bioorg Med Chem Lett 27: 4482-4487 (2017) Shanghai Institute of Pharmaceutical Industry 2D 3D TSV
28802632 19 Discovery of potent and selective CDK8 inhibitors through FBDD approach.EBI Bioorg Med Chem Lett 27: 4488-4492 (2017) Roche Innovation Center Shanghai 2D 3D TSV
28802631 13 The design and SAR of a novel series of 2-aminopyridine based LRRK2 inhibitors.EBI Bioorg Med Chem Lett 27: 4500-4505 (2017) H. Lundbeck A/S 2D 3D TSV
28801066 33 Identification of pyrazolopyrimidine arylsulfonamides as CC-chemokine receptor 4 (CCR4) antagonists.EBI Bioorg Med Chem 25: 5327-5340 (2017) GlaxoSmithKline Medicines Research Centre 2D 3D TSV
28800229 2 Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors.EBI J Med Chem 61: 1415-1424 (2018) IOTA Pharmaceuticals 2D 3D TSV
28799755 51 Polypharmacology of NEBI J Med Chem 60: 7459-7475 (2017) Sahmyook University 2D 3D TSV
28797774 19 Design, synthesis and biological evaluation of novel antitumor spirotetrahydrothiopyran-oxindole derivatives as potent p53-MDM2 inhibitors.EBI Bioorg Med Chem 25: 5268-5277 (2017) East China University of Science& Technology 2D 3D TSV
28797770 13 Replacement of benzylic hydroxy group by vinyl or hydroxymethyl moiety at the 3-benzazepine scaffold retaining GluN2B affinity.EBI Bioorg Med Chem 25: 5365-5372 (2017) Universit£t M£nster 2D 3D TSV
28796496 68 Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.EBI J Med Chem 60: 7677-7702 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28796488 9 Direct Interaction of Chivosazole F with Actin Elicits Cell Responses Similar to Latrunculin A but Distinct from Chondramide.BDB ACS Chem Biol 12: 2264-2269 (2017) Novartis Pharma AG 2D 3D TSV
28795803 20 Identification and Characterization of the First Selective YEBI J Med Chem 60: 7605-7612 (2017) Leipzig University 2D 3D TSV
28793191 32 Structural Basis of Analog Specificity in PKG I and II.BDB ACS Chem Biol 12: 2388-2398 (2017) Baylor College of Medicine 2D 3D TSV
28792760 35 Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.EBI J Med Chem 60: 7863-7875 (2017) Moffitt Cancer Center 2D 3D TSV
28792759 22 Effect of Nitrogen Atom Substitution in AEBI J Med Chem 60: 7502-7511 (2017) Uppsala University 2D 3D TSV
28792219 61 Novel Diarylurea Based Allosteric Modulators of the Cannabinoid CB1 Receptor: Evaluation of Importance of 6-Pyrrolidinylpyridinyl Substitution.EBI J Med Chem 60: 7410-7424 (2017) Research Triangle Institute 2D 3D TSV
28789912 26 Facile alkylation of 4-nitrobenzotriazole and its platelet aggregation inhibitory activity.EBI Bioorg Med Chem 25: 5260-5267 (2017) Punjabi University 2D 3D TSV
28789908 64 Synthesis and carbonic anhydrase inhibition of polycyclic imides incorporating N-benzenesulfonamide moieties.EBI Bioorg Med Chem 25: 5373-5379 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28789907 7 Benzothiazole analogues: Synthesis, characterization, MO calculations with PM6 and DFT, in silico studies and in vitro antimalarial as DHFR inhibitors and antimicrobial activities.EBI Bioorg Med Chem 25: 5396-5406 (2017) P. D. Patel Institute of Applied Sciences 2D 3D TSV
28787156 5 Dual MET and SMO Negative Modulators Overcome Resistance to EGFR Inhibitors in Human Nonsmall Cell Lung Cancer.EBI J Med Chem 60: 7447-7458 (2017) Universit£ della Campania"Luigi Vanvitelli" 2D 3D TSV
28784294 37 Discovery of novel pyrazolo[1,5-a]pyridine-based EPEBI Bioorg Med Chem Lett 27: 4044-4050 (2017) Kyorin Pharmaceutical Co., Ltd. 2D 3D TSV
28780160 14 Macrocyclic factor XIa inhibitors.EBI Bioorg Med Chem Lett 27: 4056-4060 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28776992 110 Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.EBI J Med Chem 60: 7146-7165 (2017) Northwestern University 2D 3D TSV
28774576 134 Synthesis and biological investigation of tetrahydropyridopyrimidinone derivatives as potential multireceptor atypical antipsychotics.EBI Bioorg Med Chem 25: 4904-4916 (2017) Xinjiang Technical Institute of Physics and Chemistry 2D 3D TSV
28771357 50 Class I HDAC Inhibitors: Potential New Epigenetic Therapeutics for Alcohol Use Disorder (AUD).EBI J Med Chem 61: 1745-1766 (2018) Universit£ de Reims Champagne-Ardenne 2D 3D TSV
28771355 11 Peptide Half-Life Extension: Divalent, Small-Molecule Albumin Interactions Direct the Systemic Properties of Glucagon-Like Peptide 1 (GLP-1) Analogues.EBI J Med Chem 60: 7434-7446 (2017) University of Copenhagen 2D 3D TSV
28771350 16 Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.EBI J Med Chem 60: 7099-7107 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28765013 17 Structure-based design, synthesis and in vitro antiproliferative effects studies of novel dual BRD4/HDAC inhibitors.EBI Bioorg Med Chem Lett 27: 4051-4055 (2017) Sichuan University and Collaborative Innovation Center 2D 3D TSV
28764962 90 Chiral-pool synthesis of 1,2,4-trisubstituted 1,4-diazepanes as novel?EBI Bioorg Med Chem 25: 4778-4799 (2017) Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster 2D 3D TSV
28763614 48 Development of Novel Peptide-Based Michael Acceptors Targeting Rhodesain and Falcipain-2 for the Treatment of Neglected Tropical Diseases (NTDs).EBI J Med Chem 60: 6911-6923 (2017) University of Messina 2D 3D TSV
28763213 193 Novel 3-(1,2,3,6-Tetrahydropyridin-4-yl)-1H-indole-Based Multifunctional Ligands with Antipsychotic-Like, Mood-Modulating, and Procognitive Activity.EBI J Med Chem 60: 7483-7501 (2017) Jagiellonian University Medical College 2D 3D TSV
28760531 31 Structure based drug design of Pim-1 kinase followed by pharmacophore guided synthesis of quinolone-based inhibitors.EBI Bioorg Med Chem 25: 4855-4875 (2017) Zarqa University 2D 3D TSV
28760529 29 Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design.EBI Bioorg Med Chem 25: 4876-4886 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28759231 46 Discovery of Novel and Highly Selective Inhibitors of Calpain for the Treatment of Alzheimer's Disease: 2-(3-Phenyl-1H-pyrazol-1-yl)-nicotinamides.EBI J Med Chem 60: 7123-7138 (2017) AbbVie Deutschland GmbH& Co. KG 2D 3D TSV
28759228 36 Discovery of an Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series for the Treatment of Cognitive Disorders.EBI J Med Chem 60: 7658-7676 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28759215 7 Discovery of a para-Acetoxy-benzyl Ester Prodrug of a Hydroxamate-Based Glutamate Carboxypeptidase II Inhibitor as Oral Therapy for Neuropathic Pain.EBI J Med Chem 60: 7799-7809 (2017) Academy of Sciences of the Czech Republic 2D 3D TSV
28757100 38 Design, synthesis and bioactivities of Celecoxib analogues or derivatives.EBI Bioorg Med Chem 25: 4887-4893 (2017) Chongqing Normal University 2D 3D TSV
28757063 12 ATP-competitive, marine derived natural products that target the DEAD box helicase, eIF4A.EBI Bioorg Med Chem Lett 27: 4082-4085 (2017) University of Arizona 2D 3D TSV
28756012 28 Design, synthesis, and pharmacological evaluation of a novel series of hormone sensitive lipase inhibitor.EBI Bioorg Med Chem 25: 4817-4828 (2017) Daiichi Sankyo Co., Ltd. 2D 3D TSV
28754318 36 Anion inhibitors of the?-carbonic anhydrase from the pathogenic bacterium responsible of tularemia, Francisella tularensis.EBI Bioorg Med Chem 25: 4800-4804 (2017) CNR 2D 3D TSV
28753313 45 Neuroactive Steroids. 2. 3?-Hydroxy-3?-methyl-21-(4-cyano-1H-pyrazol-1'-yl)-19-nor-5?-pregnan-20-one (SAGE-217): A Clinical Next Generation Neuroactive Steroid Positive Allosteric Modulator of the (?-Aminobutyric Acid)EBI J Med Chem 60: 7810-7819 (2017) Sage Therapeutics, Inc. 2D 3D TSV
28753307 35 Coumarin versus Chromone Monoamine Oxidase B Inhibitors: Quo Vadis?EBI J Med Chem 60: 7206-7212 (2017) University of Porto 2D 3D TSV
28751199 6 ?-Geminal disubstituted pyrrolidine iminosugars and their C-4-fluoro analogues: Synthesis, glycosidase inhibition and molecular docking studies.EBI Bioorg Med Chem 25: 5148-5159 (2017) Savitribai Phule Pune University (Formerly University of Pune) 2D 3D TSV
28751196 46 Discovery of spiro[indole-3,2'-pyrrolidin]-2(1H)-one based inhibitors targeting Brr2, a core component of the U5 snRNP.EBI Bioorg Med Chem 25: 4753-4767 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28749691 48 Nonacidic Farnesoid X Receptor Modulators.EBI J Med Chem 60: 7199-7205 (2017) Goethe-University Frankfurt 2D 3D TSV
28749667 10 BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease.EBI J Med Chem 61: 619-637 (2018) University of Dundee 2D 3D TSV
28745893 5 Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside.EBI J Med Chem 61: 47-61 (2018) University of Bologna 2D 3D TSV
28745507 49 Discovery of Potent Orally Active Protease-Activated Receptor 1 (PAR1) Antagonists Based on Andrographolide.EBI J Med Chem 60: 7166-7185 (2017) Shandong University 2D 3D TSV
28741954 22 Side-Chain Modified Ergosterol and Stigmasterol Derivatives as Liver X Receptor Agonists.EBI J Med Chem 60: 6548-6562 (2017) Universit£ degli Studi di Perugia 2D 3D TSV
28740615 1 Improving Metabolic Stability with Deuterium: The Discovery of BMT-052, a Pan-genotypic HCV NS5B Polymerase Inhibitor.EBI ACS Med Chem Lett 8: 771-774 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28740611 3 Development of Potent Myostatin Inhibitory Peptides through Hydrophobic Residue-Directed Structural Modification.EBI ACS Med Chem Lett 8: 751-756 (2017) Tokyo University of Pharmacy and Life Sciences 2D 3D TSV
28740607 2 Crystal Structure of a Human K-Ras G12D Mutant in Complex with GDP and the Cyclic Inhibitory Peptide KRpep-2d.EBI ACS Med Chem Lett 8: 732-736 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28740606 9 Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.EBI ACS Med Chem Lett 8: 726-731 (2017) Sanford Burnham Prebys Medical Discovery Institute 2D 3D TSV
28740600 12 Seeking (and Finding) Biased Ligands of the Kappa Opioid Receptor.EBI ACS Med Chem Lett 8: 694-700 (2017) The Scripps Research Institute 2D 3D TSV
28739157 19 Cycloalkane analogues of sinefungin as EHMT1/2 inhibitors.EBI Bioorg Med Chem 25: 4579-4594 (2017) Fudan University 2D 3D TSV
28739155 13 Discovery of a low-systemic-exposure DGAT-1 inhibitor with a picolinoylpyrrolidine-2-carboxylic acid moiety.EBI Bioorg Med Chem 25: 4701-4714 (2017) Xinxiang Medical University 2D 3D TSV
28737909 114 Inhibitory Kappa B Kinase? (IKK?) Inhibitors That Recapitulate Their Selectivity in Cells against Isoform-Related Biomarkers.EBI J Med Chem 60: 7043-7066 (2017) University of Strathclyde 2D 3D TSV
28731719 58 Discovery, Structure-Activity Relationship, and Binding Mode of an Imidazo[1,2-a]pyridine Series of Autotaxin Inhibitors.EBI J Med Chem 60: 7371-7392 (2017) Galapagos SASU 2D 3D TSV
28728898 3 KBE009: An antimalarial bestatin-like inhibitor of the Plasmodium falciparum M1 aminopeptidase discovered in an Ugi multicomponent reaction-derived peptidomimetic library.EBI Bioorg Med Chem 25: 4628-4636 (2017) Universidad de La Habana 2D 3D TSV
28728897 4 1,3-Oxazole-based selective picomolar inhibitors of cytosolic human carbonic anhydrase II alleviate ocular hypertension in rabbits: Potency is supported by X-ray crystallography of two leads.EBI Bioorg Med Chem 25: 4560-4565 (2017) Universita degli Studi di Firenze 2D 3D TSV
28726402 28 Opioid Receptor Modulators with a Cinnamyl Group.EBI J Med Chem 60: 6733-6750 (2017) Alkem Laboratories Ltd. 2D 3D TSV
28726401 55 Amidoalkylindoles as Potent and Selective Cannabinoid Type 2 Receptor Agonists with in Vivo Efficacy in a Mouse Model of Multiple Sclerosis.EBI J Med Chem 60: 7067-7083 (2017) East China Normal University 2D 3D TSV
28720332 3 Synthesis and biological evaluation of fluoro-substituted 3,4-dihydroquinazoline derivatives for cytotoxic and analgesic effects.EBI Bioorg Med Chem 25: 4656-4664 (2017) Kyung Hee University 2D 3D TSV
28720329 7 Recent synthetic and medicinal perspectives of tryptanthrin.EBI Bioorg Med Chem 25: 4533-4552 (2017) Indo-Soviet Friendship College of Pharmacy (ISFCP) 2D 3D TSV
28720327 17 Asymmetric synthesis and evaluation of epoxy-?-acyloxycarboxamides as selective inhibitors of cathepsin L.EBI Bioorg Med Chem 25: 4620-4627 (2017) Federal University of S£o Carlos 2D 3D TSV
28719185 21 Small Molecule Enhancement of 20S Proteasome Activity Targets Intrinsically Disordered Proteins.BDB ACS Chem Biol 12: 2240-2247 (2017) Michigan State University 2D 3D TSV
28716641 6 Synthesis and evaluation of osimertinib derivatives as potent EGFR inhibitors.EBI Bioorg Med Chem 25: 4553-4559 (2017) Tsinghua University-Peking University Joint Center for Life Sciences 2D 3D TSV
28715213 92 Probing the Hydrophobic Binding Pocket of G-Protein-Coupled Lysophosphatidylserine Receptor GPR34/LPSEBI J Med Chem 60: 6384-6399 (2017) The University of Tokyo 2D 3D TSV
28714692 232 Design, Synthesis, and Pharmacological Evaluation of Novel Multisubstituted Pyridin-3-amine Derivatives as Multitargeted Protein Kinase Inhibitors for the Treatment of Non-Small Cell Lung Cancer.EBI J Med Chem 60: 6018-6035 (2017) University of Chinese Academy of Sciences 2D 3D TSV
28714689 70 Design, Synthesis, and Evaluation of New Selective NM23-H2 Binders as c-MYC Transcription Inhibitors via Disruption of the NM23-H2/G-Quadruplex Interaction.EBI J Med Chem 60: 6924-6941 (2017) Sun Yat-sen University 2D 3D TSV
28714688 105 Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins.EBI J Med Chem 60: 6998-7011 (2017) University College London 2D 3D TSV
28712845 5 Dual inhibitors of the human blood-brain barrier drug efflux transporters P-glycoprotein and ABCG2 based on the antiviral azidothymidine.EBI Bioorg Med Chem 25: 5128-5132 (2017) Purdue University 2D 3D TSV
28712298 2 The Fragment Network: A Chemistry Recommendation Engine Built Using a Graph Database.EBI J Med Chem 60: 6440-6450 (2017) Astex Pharmaceuticals 2D 3D TSV
28704052 138 Discovery and Kinetic Profiling of 7-Aryl-1,2,4-triazolo[4,3-a]pyridines: Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 2.EBI J Med Chem 60: 6704-6720 (2017) Leiden University 2D 3D TSV
28700245 16 Synthesis and Evaluation of Diphenyl Conjugated Imidazole Derivatives as Potential Glutaminyl Cyclase Inhibitors for Treatment of Alzheimer's Disease.EBI J Med Chem 60: 6664-6677 (2017) Shenzhen University 2D 3D TSV
28700225 18 Combining Elements from Two Antagonists of Formyl Peptide Receptor 2 Generates More Potent Peptidomimetic Antagonists.EBI J Med Chem 60: 6991-6997 (2017) University of Copenhagen 2D 3D TSV
28699740 294 Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.EBI J Med Chem 60: 6942-6990 (2017) Takeda Pharmaceutical Co., Ltd. 2D 3D TSV
28698053 2 Stable C-N axial chirality in 1-aryluracil scaffold and differences in in vitro metabolic clearance between atropisomers of PDE4 inhibitor.EBI Bioorg Med Chem 25: 4506-4511 (2017) Osaka University 2D 3D TSV
28696697 3 Development of a Potent Inhibitor of the Plasmodium Proteasome with Reduced Mammalian Toxicity.EBI J Med Chem 60: 6721-6732 (2017) University of California 2D 3D TSV
28696695 77 Structure-Based Approach To Identify 5-[4-Hydroxyphenyl]pyrrole-2-carbonitrile Derivatives as Potent and Tissue Selective Androgen Receptor Modulators.EBI J Med Chem 60: 6451-6457 (2017) Pfizer Inc. 2D 3D TSV
28696694 5 Discovery of Potent Small-Molecule Inhibitors of Ubiquitin-Conjugating Enzyme UbcH5c from?-Santonin Derivatives.EBI J Med Chem 60: 6828-6852 (2017) Second Military Medical University 2D 3D TSV
28696115 1 Discovery of a Benzamide Derivative That Protects Pancreatic?-Cells against Endoplasmic Reticulum Stress.EBI J Med Chem 60: 6191-6204 (2017) Oklahoma Medical Research Foundation 2D 3D TSV
28692292 73 Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers.EBI J Med Chem 60: 6337-6352 (2017) Sichuan University and Collaborative Innovation Center for Biotherapy 2D 3D TSV
28689977 50 Design and synthesis of potent and orally active GPR4 antagonists with modulatory effects on nociception, inflammation, and angiogenesis.EBI Bioorg Med Chem 25: 4512-4525 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28689972 7 Selective inhibitors of human mPGES-1 from structure-based computational screening.EBI Bioorg Med Chem Lett 27: 3739-3743 (2017) University of Kentucky 2D 3D TSV
28688957 37 Discovery of highly selective?-opioid receptor agonists: 10?-Hydroxy TRK-820 derivatives.EBI Bioorg Med Chem Lett 27: 3920-3924 (2017) Toray Industries, Inc. 2D 3D TSV
28687206 43 Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 1: Triazoles, triazolopyrimidines, triazinoindoles, quinoline hydrazones and arylpiperazines.EBI Bioorg Med Chem Lett 27: 3897-3904 (2017) Karolinska Institutet 2D 3D TSV
28687205 11 Oxindole-based intraocular pressure reducing agents.EBI Bioorg Med Chem Lett 27: 3787-3793 (2017) Lomonosov Moscow State University 2D 3D TSV
28687204 32 Optimization of 1H-indazol-3-amine derivatives as potent fibroblast growth factor receptor inhibitors.EBI Bioorg Med Chem Lett 27: 3782-3786 (2017) Fudan University 2D 3D TSV
28687203 29 Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.EBI Bioorg Med Chem Lett 27: 3833-3839 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28686445 39 Discovery and Optimization of Chromeno[2,3-c]pyrrol-9(2H)-ones as Novel Selective and Orally Bioavailable Phosphodiesterase 5 Inhibitors for the Treatment of Pulmonary Arterial Hypertension.EBI J Med Chem 60: 6622-6637 (2017) Sun Yat-Sen University 2D 3D TSV
28686443 7 Identification of Peptidic Antagonists of Vascular Endothelial Growth Factor Receptor 1 by Scanning the Binding Epitopes of Its Ligands.EBI J Med Chem 60: 6598-6606 (2017) UMR 8638 CNRS 2D 3D TSV
28685579 16 Synthetic Modification within the"RPRL" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation.EBI J Med Chem 60: 6408-6427 (2017) University of Alberta 2D 3D TSV
28684122 46 Potent antiobesity effect of a short-length peptide YY-analogue continuously administered in mice.EBI Bioorg Med Chem Lett 27: 3829-3832 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28684121 60 Discovery of a biarylamide series of potent, state-dependent NaEBI Bioorg Med Chem Lett 27: 3817-3824 (2017) Amgen Inc. 2D 3D TSV
28684009 45 Conjugates of salicylaldoximes and peripheral site ligands: Novel efficient nonquaternary reactivators for nerve agent-inhibited acetylcholinesterase.EBI Bioorg Med Chem 25: 4497-4505 (2017) Fourth Military Medical University 2D 3D TSV
28682065 133 Discovery of Clinical Candidate 4-[2-(5-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3-thiazol-4-ylbenzenesulfonamide (PF-05089771): Design and Optimization of Diaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaEBI J Med Chem 60: 7029-7042 (2017) Icagen Inc. 2D 3D TSV
28676270 14 Synthesis of novel 2-pyrazoline analogues with potent anti-inflammatory effect mediated by inhibition of phospholipase A2: Crystallographic, in silico docking and QSAR analysis.EBI Bioorg Med Chem Lett 27: 3806-3811 (2017) University of Mysore 2D 3D TSV
28676269 37 Substituted?-mercaptoketones, new types of specific neprilysin inhibitors.EBI Bioorg Med Chem Lett 27: 3883-3890 (2017) Pharmaleads 2D 3D TSV
28673732 31 Design, synthesis and biological evaluation of GPR55 agonists.EBI Bioorg Med Chem 25: 4355-4367 (2017) University of North Carolina at Greensboro 2D 3D TSV
28671847 70 Identification and Optimization of Pyrrolo[3,2-d]pyrimidine Toll-like Receptor 7 (TLR7) Selective Agonists for the Treatment of Hepatitis B.EBI J Med Chem 60: 6137-6151 (2017) Janssen Pharmaceutica 2D 3D TSV
28671460 50 Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure.EBI J Med Chem 60: 6563-6586 (2017) Universit£ Libre de Bruxelles 2D 3D TSV
28671458 40 Scaffold Hopping and Optimization of Maleimide Based Porcupine Inhibitors.EBI J Med Chem 60: 6678-6692 (2017) Experimental Therapeutics Centre 2D 3D TSV
28669741 9 Design, synthesis, and biological evaluation of some novel indolizine derivatives as dual cyclooxygenase and lipoxygenase inhibitor for anti-inflammatory activity.EBI Bioorg Med Chem 25: 4424-4432 (2017) Indian Institute of Technology (Banaras Hindu University) 2D 3D TSV
28669445 4 Interconvertible geometric isomers of Plasmodium falciparum dihydroorotate dehydrogenase inhibitors exhibit multiple binding modes.EBI Bioorg Med Chem Lett 27: 3878-3882 (2017) University of Leeds 2D 3D TSV
28668361 48 Synthesis and evaluation of (E)-2-(5-phenylpent-2-en-4-ynamido)cyclohex-1-ene-1-carboxylate derivatives as HCA2 receptor agonists.EBI Bioorg Med Chem 25: 4314-4329 (2017) Latvian Institute of Organic Synthesis 2D 3D TSV
28668193 2 Diaminopimelic acid (DAP) analogs bearing isoxazoline moiety as selective inhibitors against meso-diaminopimelate dehydrogenase (m-Ddh) from Porphyromonas gingivalis.EBI Bioorg Med Chem Lett 27: 3840-3844 (2017) Virginia Commonwealth University 2D 3D TSV
28666858 18 Potent haloperidol derivatives covalently binding to the dopamine D2 receptor.EBI Bioorg Med Chem 25: 5084-5094 (2017) Friedrich-Alexander University Erlangen-N£rnberg 2D 3D TSV
28666737 16 Design, synthesis, and biological evaluation of aryl N-methoxyamide derivatives as GPR119 agonists.EBI Bioorg Med Chem Lett 27: 3909-3914 (2017) Korea Research Institute of Chemical Technology 2D 3D TSV
28665128 86 Discovery of the Irreversible Covalent FGFR Inhibitor 8-(3-(4-Acryloylpiperazin-1-yl)propyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one (PRN1371) for the Treatment of Solid Tumors.EBI J Med Chem 60: 6516-6527 (2017) Principia Biopharma, Inc. 2D 3D TSV
28662966 36 Antitrichomonal activity of? opioid receptor antagonists, 7-benzylidenenaltrexone derivatives.EBI Bioorg Med Chem 25: 4375-4383 (2017) University of Tsukuba 2D 3D TSV
28662963 27 Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.EBI Bioorg Med Chem 25: 4259-4264 (2017) RIKEN Center for Life Science Technologies 2D 3D TSV
28662962 62 Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.EBI Bioorg Med Chem 25: 4414-4423 (2017) Icahn School of Medicine at Mount Sinai 2D 3D TSV
28662959 28 Novel 3H-[1,2,3]triazolo[4,5-c]pyridine derivatives as GPR119 agonists: Synthesis and structure-activity/solubility relationships.EBI Bioorg Med Chem 25: 4339-4354 (2017) Taisho Pharmaceutical Co., Ltd. 2D 3D TSV
28662813 80 Discovery and development of a novel class of phenoxyacetyl amides as highly potent TRPM8 agonists for use as cooling agents.EBI Bioorg Med Chem Lett 27: 3931-3938 (2017) Senomyx Inc. 2D 3D TSV
28658574 124 3-Hydroxy-1H-quinazoline-2,4-dione as a New Scaffold To Develop Potent and Selective Inhibitors of the Tumor-Associated Carbonic Anhydrases IX and XII.EBI J Med Chem 60: 6428-6439 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28657744 167 Discovery of N-Substituted (2-Phenylcyclopropyl)methylamines as Functionally Selective Serotonin 2C Receptor Agonists for Potential Use as Antipsychotic Medications.EBI J Med Chem 60: 6273-6288 (2017) University of Illinois at Chicago 2D 3D TSV
28657320 46 Adamantyl Antiestrogens with Novel Side Chains Reveal a Spectrum of Activities in Suppressing Estrogen Receptor Mediated Activities in Breast Cancer Cells.EBI J Med Chem 60: 6321-6336 (2017) The Scripps Research Institute 2D 3D TSV
28657315 108 Potent Body Weight-Lowering Effect of a Neuromedin U Receptor 2-selective PEGylated Peptide.EBI J Med Chem 60: 6089-6097 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28657314 20 Discovery of a Small-Molecule Inhibitor of Interleukin 15: Pharmacophore-Based Virtual Screening and Hit Optimization.EBI J Med Chem 60: 6249-6272 (2017) INSERM 2D 3D TSV
28657311 40 Design and Synthesis of Chlorinated and Fluorinated 7-Azaindenoisoquinolines as Potent Cytotoxic Anticancer Agents That Inhibit Topoisomerase I.EBI J Med Chem 60: 5364-5376 (2017) Purdue University 2D 3D TSV
28655422 30 Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 2: Pyridone- and pyrimidinone-derived systems.EBI Bioorg Med Chem Lett 27: 3219-3225 (2017) Karolinska Institutet 2D 3D TSV
28655421 16 Synthesis and evaluation of hydroxychalcones as multifunctional non-purine xanthine oxidase inhibitors for the treatment of hyperuricemia.EBI Bioorg Med Chem Lett 27: 3602-3606 (2017) Guangxi Medical University 2D 3D TSV
28653849 67 Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.EBI J Med Chem 60: 5816-5825 (2017) Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. 2D 3D TSV
28653847 9 Glucuronides as Potential Anionic Substrates of Human Cytochrome P450 2C8 (CYP2C8).EBI J Med Chem 60: 8691-8705 (2017) Celgene Corporation 2D 3D TSV
28653845 4 3-Hydroxy-N'-arylidenepropanehydrazonamides with Halo-Substituted Phenanthrene Scaffolds Cure P. berghei Infected Mice When Administered Perorally.EBI J Med Chem 60: 6036-6044 (2017) Heinrich-Heine-Universit£t D£sseldorf 2D 3D TSV
28651982 47 Design and optimization of highly-selective, broad spectrum fungal CYP51 inhibitors.EBI Bioorg Med Chem Lett 27: 3243-3248 (2017) Viamet Pharmaceuticals Inc. 2D 3D TSV
28651980 8 Synthesis of 4- and 5-arylthiazolinethiones as inhibitors of indoleamine 2,3-dioxygenase.EBI Bioorg Med Chem Lett 27: 3607-3610 (2017) University of Namur 2D 3D TSV
28651979 6 Discovery of a highly potent, selective and novel CDK9 inhibitor as an anticancer drug candidate.EBI Bioorg Med Chem Lett 27: 3231-3237 (2017) Nankai University 2D 3D TSV
28651915 23 Novel analogs of N-acylhydroxyethylaminomethyl-4H-chromen-4-one scaffold as IL-5 inhibitors.EBI Bioorg Med Chem 25: 4330-4338 (2017) Chungnam National University 2D 3D TSV
28650658 54 Potent, Selective, and Cell Active Protein Arginine Methyltransferase 5 (PRMT5) Inhibitor Developed by Structure-Based Virtual Screening and Hit Optimization.EBI J Med Chem 60: 6289-6304 (2017) Shandong University 2D 3D TSV
28650650 18 Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model.EBI J Med Chem 60: 6305-6320 (2017) Universit£ degli Studi di Siena 2D 3D TSV
28648463 19 Optimization of a novel series of potent and orally bioavailable GPR119 agonists.EBI Bioorg Med Chem Lett 27: 3249-3253 (2017) Kowa Co., LTD. 2D 3D TSV
28648462 47 Cyclic tetrapeptide HDAC inhibitors as potential therapeutics for spinal muscular atrophy: Screening with iPSC-derived neuronal cells.EBI Bioorg Med Chem Lett 27: 3289-3293 (2017) The Scripps Research Institute 2D 3D TSV
28648461 20 The structural requirements of histone deacetylase inhibitors: SAHA analogs modified at the C5 position display dual HDAC6/8 selectivity.EBI Bioorg Med Chem Lett 27: 3254-3258 (2017) Wayne State University 2D 3D TSV
28645831 41 Synthesis and biological evaluation of JL-A7 derivatives as potent ABCB1 inhibitors.EBI Bioorg Med Chem 25: 4194-4202 (2017) China Pharmaceutical University 2D 3D TSV
28642104 60 Design, synthesis and SAR of a novel series of heterocyclic phenylpropanoic acids as GPR120 agonists.EBI Bioorg Med Chem Lett 27: 3272-3278 (2017) Janssen Research& Development, LLC 2D 3D TSV
28642102 25 Varic acid analogues from fungus as PTP1B inhibitors: Biological evaluation and structure-activity relationships.EBI Bioorg Med Chem Lett 27: 3382-3385 (2017) Dalian University of Technology 2D 3D TSV
28642028 36 Discovery of novel 5-oxa-2,6-diazaspiro[3.4]oct-6-ene derivatives as potent, selective, and orally available somatostatin receptor subtype 5 (SSTR5) antagonists for treatment of type 2 diabetes mellitus.EBI Bioorg Med Chem 25: 4175-4193 (2017) SCOHIA PHARMA, Inc. 2D 3D TSV
28636353 5 Synthesis of 8-Substituted Analogues of Cyclic ADP-4-Thioribose and Their Unexpected Identification as CaEBI J Med Chem 60: 5868-5875 (2017) Juntendo University School of Medicine 2D 3D TSV
28636348 9 Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle.EBI J Med Chem 60: 6364-6383 (2017) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
28635286 207 Utilization of an Active Site Mutant Receptor for the Identification of Potent and Selective Atypical 5-HTEBI J Med Chem 60: 6166-6190 (2017) Bristol-Myers Squibb 2D 3D TSV
28634040 6 1,2,4-Triazole and 1,3,4-oxadiazole analogues: Synthesis, MO studies, in silico molecular docking studies, antimalarial as DHFR inhibitor and antimicrobial activities.EBI Bioorg Med Chem 25: 4064-4075 (2017) P.D. Patel Institute of Applied Sciences 2D 3D TSV
28634039 6 Synthesis and biological activity of peptide proline-boronic acids as proteasome inhibitors.EBI Bioorg Med Chem 25: 4031-4044 (2017) Peking University 2D 3D TSV
28633899 8 Discovery of BMS-961955, an allosteric inhibitor of the hepatitis C virus NS5B polymerase.EBI Bioorg Med Chem Lett 27: 3294-3300 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28633897 73 Discovery and optimization of 3-(4-aryl/heteroarylsulfonyl)piperazin-1-yl)-6-(piperidin-1-yl)pyridazines as novel, CNS penetrant pan-muscarinic antagonists.EBI Bioorg Med Chem Lett 27: 3576-3581 (2017) Vanderbilt University School of Medicine 2D 3D TSV
28633896 13 Design, synthesis and biological evaluation of novel 3H-imidazole [4,5-b] pyridine derivatives as selective mTOR inhibitors.EBI Bioorg Med Chem Lett 27: 3395-3398 (2017) China Pharmaceutical University 2D 3D TSV
28629630 18 Design, synthesis and tumor cell growth inhibitory activity of 3-nitro-2H-cheromene derivatives as histone deacetylaes inhibitors.EBI Bioorg Med Chem 25: 4123-4132 (2017) Shandong University 2D 3D TSV
28629595 2 A novel intestinal-restricted FXR agonist.EBI Bioorg Med Chem Lett 27: 3386-3390 (2017) China Pharmaceutical University 2D 3D TSV
28629594 55 The discovery of benzoxazine sulfonamide inhibitors of NaEBI Bioorg Med Chem Lett 27: 3477-3485 (2017) Amgen Inc. 2D 3D TSV
28626532 80 Development of Quinazoline/Pyrimidine-2,4(1EBI ACS Med Chem Lett 8: 678-681 (2017) Zhejiang University 2D 3D TSV
28626530 71 Discovery of a Series of Indazole TRPA1 Antagonists.EBI ACS Med Chem Lett 8: 666-671 (2017) Pfizer Inc. 2D 3D TSV
28626529 12 Photoaffinity Labeling of the Human AEBI ACS Med Chem Lett 8: 660-665 (2017) Kissei Pharmaceutical Co., Ltd. 2D 3D TSV
28626528 10 Exploitation of Conformational Dynamics in Imparting Selective Inhibition for Related Matrix Metalloproteinases.EBI ACS Med Chem Lett 8: 654-659 (2017) University of Notre Dame 2D 3D TSV
28626527 3 Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands.EBI ACS Med Chem Lett 8: 648-653 (2017) Freie Universit£t Berlin 2D 3D TSV
28626524 4 F-NMR-Based Dual-Site Reporter Assay for the Discovery and Distinction of Catalytic and Allosteric Kinase Inhibitors.EBI ACS Med Chem Lett 8: 632-635 (2017) Novartis Institutes for Biomedical Research 2D 3D TSV
28626523 38 Antiobesity Effect of a Short-Length Peptide YY Analogue after Continuous Administration in Mice.EBI ACS Med Chem Lett 8: 628-631 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28626522 8 Study ofEBI ACS Med Chem Lett 8: 622-627 (2017) The Ohio State University 2D 3D TSV
28626521 4 Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.EBI ACS Med Chem Lett 8: 618-621 (2017) Yale University 2D 3D TSV
28626520 8 JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.EBI ACS Med Chem Lett 8: 614-617 (2017) Yale University 2D 3D TSV
28626519 48 Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties.EBI ACS Med Chem Lett 8: 608-613 (2017) Genentech 2D 3D TSV
28626517 24 Janus-Associated Kinase 1 (JAK1) Inhibitors as Potential Treatment for Immune Disorders.EBI ACS Med Chem Lett 8: 598-600 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28626516 8 Inhibitors of Adaptor-Associated Kinase 1 (AAK1) May Treat Neuropathic Pain, Schizophrenia, Parkinson's Disease, and Other Disorders.EBI ACS Med Chem Lett 8: 595-597 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28625715 4 Discovery of simplified leucyladenylate sulfamates as novel leucyl-tRNA synthetase (LRS)-targeted mammalian target of rapamycin complex 1 (mTORC1) inhibitors.EBI Bioorg Med Chem 25: 4145-4152 (2017) Seoul National University 2D 3D TSV
28624143 12 A small-molecule screen identifies the antitrypanosomal agent suramin and analogues NF023 and NF449 as inhibitors of STAT5a/b.EBI Bioorg Med Chem Lett 27: 3349-3352 (2017) Leipzig University 2D 3D TSV
28624142 12 Anti-diabetic xanthones from the bark of Garcinia xanthochymus.EBI Bioorg Med Chem Lett 27: 3301-3304 (2017) VNUHCM-University of Science 2D 3D TSV
28622906 52 Discovery of novel quinazoline-2,4(1H,3H)-dione derivatives as potent PARP-2 selective inhibitors.EBI Bioorg Med Chem 25: 4045-4054 (2017) Chinese Academy of Medical Sciences& Peking Union Medical College 2D 3D TSV
28622905 32 Discovery of novel somatostatin receptor subtype 5 (SSTR5) antagonists: Pharmacological studies and design to improve pharmacokinetic profiles and human Ether-a-go-go-related gene (hERG) inhibition.EBI Bioorg Med Chem 25: 4153-4162 (2017) Takeda Pharmaceutical Co., Ltd. 2D 3D TSV
28621538 63 Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.EBI J Med Chem 60: 5717-5735 (2017) Novartis Pharma AG 2D 3D TSV
28619536 11 Discovery of the selective sphingomyelin synthase 2 inhibitors with the novel structure of oxazolopyridine.EBI Bioorg Med Chem Lett 27: 3511-3515 (2017) Fudan University 2D 3D TSV
28619446 13 Design, synthesis, and evaluation of DNA topoisomerase II-targeted nucleosides.EBI Bioorg Med Chem 25: 4133-4144 (2017) Kyoto University 2D 3D TSV
28613895 66 A Highly Selective Hydantoin Inhibitor of Aggrecanase-1 and Aggrecanase-2 with a Low Projected Human Dose.EBI J Med Chem 60: 5933-5939 (2017) Eli Lilly and Company 2D 3D TSV
28613871 18 Discovery of N-{4-[5-(4-Fluorophenyl)-3-methyl-2-methylsulfanyl-3H-imidazol-4-yl]-pyridin-2-yl}-acetamide (CBS-3595), a Dual p38? MAPK/PDE-4 Inhibitor with Activity against TNF?-Related Diseases.EBI J Med Chem 60: 5290-5305 (2017) c-a-i-r biosciences GmbH 2D 3D TSV
28613862 9 Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.EBI J Med Chem 60: 5857-5867 (2017) Jagiellonian University 2D 3D TSV
28613859 43 Donepezil-Based Central Acetylcholinesterase Inhibitors by Means of a"Bio-Oxidizable" Prodrug Strategy: Design, Synthesis, and in Vitro Biological Evaluation.EBI J Med Chem 60: 5909-5926 (2017) VFP Therapies 2D 3D TSV
28610984 51 SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).EBI Bioorg Med Chem Lett 27: 3317-3325 (2017) AbbVie Inc 2D 3D TSV
28610983 18 Design and synthesis of a novel inhibitor of T. Viride chitinase through an in silico target fishing protocol.EBI Bioorg Med Chem Lett 27: 3332-3336 (2017) University of Siena 2D 3D TSV
28610982 6 Synthesis, potential anti-inflammatory and analgesic activities study of (S)-N-substituted-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxamides.EBI Bioorg Med Chem Lett 27: 3378-3381 (2017) Zhejiang Ocean University Engineering Technology Research Center of Marine Biomedical Products 2D 3D TSV
28610981 66 3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors.EBI Bioorg Med Chem Lett 27: 3521-3528 (2017) Key Laboratory of Technology of Drug Preparation (Zhengzhou University) 2D 3D TSV
28610979 3 Synthesis and biological evaluation of steroidal derivatives bearing a small ring as vitamin D receptor agonists.EBI Bioorg Med Chem Lett 27: 3408-3411 (2017) Kyoto University 2D 3D TSV
28610977 15 Novel 3-fluoro-6-methoxyquinoline derivatives as inhibitors of bacterial DNA gyrase and topoisomerase IV.EBI Bioorg Med Chem Lett 27: 3353-3358 (2017) Pfizer Inc. 2D 3D TSV
28609101 49 Design, Synthesis, and Evaluation of Thiazolidine-2,4-dione Derivatives as a Novel Class of Glutaminase Inhibitors.EBI J Med Chem 60: 5599-5612 (2017) National Health Research Institutes 2D 3D TSV
28608697 20 Perspectives of Cannabinoid Type 2 Receptor (CB2R) Ligands in Neurodegenerative Disorders: Structure-Affinity Relationship (SAfiR) and Structure-Activity Relationship (SAR) Studies.EBI J Med Chem 60: 9913-9931 (2017) Universit£ degli Studi di Bari Aldo Moro 2D 3D TSV
28603991 48 Trisubstituted Pyridinylimidazoles as Potent Inhibitors of the Clinically Resistant L858R/T790M/C797S EGFR Mutant: Targeting of Both Hydrophobic Regions and the Phosphate Binding Site.EBI J Med Chem 60: 5613-5637 (2017) Eberhard Karls University T£bingen 2D 3D TSV
28603989 53 a-Conotoxin [S9A]TxID Potently Discriminates betweena3▀4 anda6/a3▀4 Nicotinic Acetylcholine Receptors.EBI J Med Chem 60: 5826-5833 (2017) Hainan University 2D 3D TSV
28603987 41 Pharmacophore Identification and Scaffold Exploration to Discover Novel, Potent, and Chemically Stable Inhibitors of Acid Ceramidase in Melanoma Cells.EBI J Med Chem 60: 5800-5815 (2017) Istituto Italiano di Tecnologia 2D 3D TSV
28602640 46 Design and synthesis of novel? opioid receptor agonists with an azatricyclodecane skeleton for improving blood-brain barrier penetration.EBI Bioorg Med Chem Lett 27: 3495-3498 (2017) Nippon Chemiphar Co., Ltd 2D 3D TSV
28601511 12 Synthesis, molecular modelling and CYP24A1 inhibitory activity of novel of (E)-N-(2-(1H-imidazol-1-yl)-2-(phenylethyl)-3/4-styrylbenzamides.EBI Bioorg Med Chem 25: 4076-4087 (2017) Cardiff University 2D 3D TSV
28601510 11 Synthesis and evaluation of symmetric acyclic nucleoside bisphosphonates as inhibitors of the Plasmodium falciparum, Plasmodium vivax and human 6-oxopurine phosphoribosyltransferases and the antimalarial activity of their prodrugs.EBI Bioorg Med Chem 25: 4008-4030 (2017) The Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences 2D 3D TSV
28601509 20 Olaparib hydroxamic acid derivatives as dual PARP and HDAC inhibitors for cancer therapy.EBI Bioorg Med Chem 25: 4100-4109 (2017) Tsinghua University 2D 3D TSV
28601508 34 Design, synthesis and biological evaluation of renin inhibitors guided by simulated annealing of chemical potential simulations.EBI Bioorg Med Chem 25: 3947-3963 (2017) BioLeap, Inc. 2D 3D TSV
28601507 21 Synthesis and pharmacological evaluation of glycine amide derivatives as novel vascular adhesion protein-1 inhibitors without CYP3A4 and CYP2C19 inhibition.EBI Bioorg Med Chem 25: 4110-4122 (2017) Astellas Pharma Inc. 2D 3D TSV
28600215 15 A new type of pharmacological chaperone for GEBI Bioorg Med Chem Lett 27: 3431-3435 (2017) Graz University of Technology 2D 3D TSV
28598634 26 Design and Synthesis of?- and?-Lactam MEBI J Med Chem 60: 6649-6663 (2017) Pfizer Inc. 2D 3D TSV
28596054 51 A potent and selective natriuretic peptide receptor-3 blocker 11-mer peptide created by hybridization of musclin and atrial natriuretic peptide.EBI Bioorg Med Chem Lett 27: 3542-3545 (2017) Takeda Pharmaceutical Company Ltd 2D 3D TSV
28595015 14 2'-Chloro,2'-fluoro Ribonucleotide Prodrugs with Potent Pan-genotypic Activity against Hepatitis C Virus Replication in Culture.EBI J Med Chem 60: 5424-5437 (2017) Emory University School of Medicine 2D 3D TSV
28594552 66 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction.EBI J Med Chem 60: 5663-5672 (2017) Takeda California Inc. 2D 3D TSV
28594170 3 Pharmaceutical Approaches to Target Antibiotic Resistance Mechanisms.EBI J Med Chem 60: 8268-8297 (2017) Universit£ degli Studi di Palermo 2D 3D TSV
28591512 114 Discovery of a Highly Selective Tankyrase Inhibitor Displaying Growth Inhibition Effects against a Diverse Range of Tumor Derived Cell Lines.EBI J Med Chem 60: 5455-5471 (2017) A GlaxoSmithKline Company 2D 3D TSV
28590753 162 The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the AEBI J Med Chem 60: 5772-5790 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28587871 34 Synthesis, docking study and neuroprotective effects of some novel pyrano[3,2-c]chromene derivatives bearing morpholine/phenylpiperazine moiety.EBI Bioorg Med Chem 25: 3980-3988 (2017) Tehran University of Medical Sciences 2D 3D TSV
28587461 39 Compounds Interfering with Embryonic Lethal Abnormal Vision (ELAV) Protein-RNA Complexes: An Avenue for Discovering New Drugs.EBI J Med Chem 60: 8257-8267 (2017) University of Pavia 2D 3D TSV
28587455 2 Insights on the Interaction between Transthyretin and A? in Solution. A Saturation Transfer Difference (STD) NMR Analysis of the Role of Iododiflunisal.EBI J Med Chem 60: 5749-5758 (2017) CIC bioGUNE 2D 3D TSV
28586221 139 The Structure-Activity Relationship of a Tetrahydroisoquinoline Class of N-Methyl-d-Aspartate Receptor Modulators that Potentiates GluN2B-Containing N-Methyl-d-Aspartate Receptors.EBI J Med Chem 60: 5556-5585 (2017) Emory University 2D 3D TSV
28586220 27 Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.EBI J Med Chem 60: 5759-5771 (2017) Takeda California Inc. 2D 3D TSV
28586211 40 Structure Based Design of N-(3-((1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl)benzenesulfonamides as Selective Leucine-Zipper and Sterile-? Motif Kinase (ZAK) Inhibitors.EBI J Med Chem 60: 5927-5932 (2017) University of Macau 2D 3D TSV
28581289 20 Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines.EBI J Med Chem 60: 5334-5348 (2017) Heinrich-Heine-Universit£t D£sseldorf 2D 3D TSV
28579122 16 Design, synthesis, in silico and in vitro evaluation of thiophene derivatives: A potent tyrosine phosphatase 1B inhibitor and anticancer activity.EBI Bioorg Med Chem Lett 27: 3558-3564 (2017) K L University 2D 3D TSV
28579121 35 Design of potent dipeptidyl peptidase IV (DPP-4) inhibitors by employing a strategy to form a salt bridge with Lys554.EBI Bioorg Med Chem Lett 27: 3565-3571 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28578994 28 Synthesis, molecular docking, and biological activity of polyfluoroalkyl dihydroazolo[5,1-c][1,2,4]triazines as selective carboxylesterase inhibitors.EBI Bioorg Med Chem 25: 3997-4007 (2017) Urals Branch of Russian Academy of Sciences 2D 3D TSV
28576634 17 BACE1 inhibitory activity and molecular docking analysis of meroterpenoids from Sargassum serratifolium.EBI Bioorg Med Chem 25: 3964-3970 (2017) Pukyong National University 2D 3D TSV
28576633 10 Design, synthesis and biological evaluation of sulfonamide-substituted diphenylpyrimidine derivatives (Sul-DPPYs) as potent focal adhesion kinase (FAK) inhibitors with antitumor activity.EBI Bioorg Med Chem 25: 3989-3996 (2017) Dalian Medical University 2D 3D TSV
28576617 21 Synthesis of resveratrol derivatives as new analgesic drugs through desensitization of the TRPA1 receptor.EBI Bioorg Med Chem Lett 27: 3167-3172 (2017) Hyogo University of Health Sciences 2D 3D TSV
28574706 31 Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.EBI J Med Chem 60: 5673-5698 (2017) Pfizer Inc. 2D 3D TSV
28574690 98 Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.EBI J Med Chem 60: 5493-5506 (2017) Heinrich-Heine-Universit£t D£sseldorf 2D 3D TSV
28571973 19 Development of novel N-3-bromoisoxazolin-5-yl substituted 2,3-benzodiazepines as noncompetitive AMPAR antagonists.EBI Bioorg Med Chem 25: 3631-3637 (2017) University of Messina 2D 3D TSV
28571972 18 Discovery of Novel and Potent Stearoyl Coenzyme A Desaturase 1 (SCD1) Inhibitors as Anticancer Agents.EBI Bioorg Med Chem 25: 3768-3779 (2017) Takeda Pharmaceutical Company Ltd. 2D 3D TSV
28571824 65 Design, synthesis and SAR of new-di-substituted pyridopyrimidines as ATP-competitive dual PI3K?/mTOR inhibitors.EBI Bioorg Med Chem Lett 27: 3117-3122 (2017) Temple University 2D 3D TSV
28570067 63 Lead Optimization Generates CYP11B1 Inhibitors of Pyridylmethyl Isoxazole Type with Improved Pharmacological Profile for the Treatment of Cushing's Disease.EBI J Med Chem 60: 5086-5098 (2017) Saarland University 2D 3D TSV
28569147 21 Serendipitous discovery of light-induced (In Situ) formation of an Azo-bridged dimeric sulfonated naphthol as a potent PTP1B inhibitor.BDB BMC Biochem 18: 1-15 (2017) Concordia University of Wisconsin 2D 3D TSV
28566208 16 Development of WNK signaling inhibitors as a new class of antihypertensive drugs.EBI Bioorg Med Chem 25: 3845-3852 (2017) Tokyo Medical and Dental University (TMDU) 2D 3D TSV
28564542 28 Repurposing Suzuki Coupling Reagents as a Directed Fragment Library Targeting Serine Hydrolases and Related Enzymes.EBI J Med Chem 60: 5209-5215 (2017) Takeda California, Inc. 2D 3D TSV
28561591 20 Development of Selective Clk1 and -4 Inhibitors for Cellular Depletion of Cancer-Relevant Proteins.EBI J Med Chem 60: 5377-5391 (2017) German University in Cairo 2D 3D TSV
28559059 28 Halogen-substituted catechol bisphosphates are potent and selective inhibitors of the transcription factor STAT5b.EBI Bioorg Med Chem 25: 3871-3882 (2017) Leipzig University 2D 3D TSV
28558971 38 Fused bi-heteroaryl substituted hydantoin compounds as TACE inhibitors.EBI Bioorg Med Chem Lett 27: 3037-3042 (2017) Merck& Co. 2D 3D TSV
28557458 16 Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.EBI J Med Chem 60: 4869-4881 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28557445 11 Discovery of the Soluble Guanylate Cyclase Stimulator Vericiguat (BAY 1021189) for the Treatment of Chronic Heart Failure.EBI J Med Chem 60: 5146-5161 (2017) Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany. 2D 3D TSV
28557430 45 Identification of a Water-Soluble Indirubin Derivative as Potent Inhibitor of Insulin-like Growth Factor 1 Receptor through Structural Modification of the Parent Natural Molecule.EBI J Med Chem 60: 4949-4962 (2017) University of Kaiserslautern 2D 3D TSV
28554871 9 Design, synthesis of novel furan appended benzothiazepine derivatives and in vitro biological evaluation as potent VRV-PL-8a and HEBI Bioorg Med Chem Lett 27: 3048-3054 (2017) University of Mysore 2D 3D TSV
28552337 15 One-pot microwave assisted stereoselective synthesis of novel dihydro-2'H-spiro[indene-2,1'-pyrrolo-[3,4-c]pyrrole]-tetraones and evaluation of their antimycobacterial activity and inhibition of AChE.EBI Bioorg Med Chem Lett 27: 3071-3075 (2017) Madurai Kamaraj University 2D 3D TSV
28551100 23 Sialidase inhibitory activity of diarylnonanoid and neolignan compounds extracted from the seeds of Myristica fragrans.EBI Bioorg Med Chem Lett 27: 3060-3064 (2017) Korea Research Institute of Bioscience and Biotechnology 2D 3D TSV
28549891 50 Synthesis and pharmacological evaluation of novel chromone derivatives as balanced multifunctional agents against Alzheimer's disease.EBI Bioorg Med Chem 25: 3815-3826 (2017) China Pharmaceutical University 2D 3D TSV
28549889 12 Synthesis and evaluation of novel dual BRD4/HDAC inhibitors.EBI Bioorg Med Chem 25: 3677-3684 (2017) The University of Tokyo 2D 3D TSV
28549219 11 Design, Synthesis, and Properties of a Potent Inhibitor of Pseudomonas aeruginosa Deacetylase LpxC.EBI J Med Chem 60: 5002-5014 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28548834 40 Subtly Modulating Glycogen Synthase Kinase 3?: Allosteric Inhibitor Development and Their Potential for the Treatment of Chronic Diseases.EBI J Med Chem 60: 4983-5001 (2017) Centro de Investigaciones Biol�gicas-CSIC , Ramiro de Maeztu 9, 28040 Madrid, Spain. 2D 3D TSV
28548497 4 Discovery of a Human Neuromedin U Receptor 1-Selective Hexapeptide Agonist with Enhanced Serum Stability.EBI J Med Chem 60: 5228-5234 (2017) Tokyo University of Pharmacy and Life Sciences 2D 3D TSV
28545974 70 Development of 5-hydroxypyrazole derivatives as reversible inhibitors of lysine specific demethylase 1.EBI Bioorg Med Chem Lett 27: 3190-3195 (2017) University of Manchester 2D 3D TSV
28545816 56 Novel sulfonamide-containing 2-indolinones that selectively inhibit tumor-associated alpha carbonic anhydrases.EBI Bioorg Med Chem 25: 3714-3718 (2017) Istanbul University 2D 3D TSV
28545814 19 Carboxylated aurone derivatives as potent inhibitors of xanthine oxidase.EBI Bioorg Med Chem 25: 3606-3613 (2017) National Academy of Sciences of Ukraine 2D 3D TSV
28541707 119 Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase? (PI3K?) Inhibitor for the Treatment of Immunological Disorders.EBI J Med Chem 60: 5193-5208 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28541695 192 Discovery of Potent, Selective Stem Cell Factor Receptor/Platelet Derived Growth Factor Receptor Alpha (c-KIT/PDGFRa) Dual Inhibitor for the Treatment of Imatinib-Resistant Gastrointestinal Stromal Tumors (GISTs).EBI J Med Chem 60: 5099-5119 (2017) East China University of Science and Technology 2D 3D TSV
28541685 60 Discovery of 1,4-Benzodiazepine-2,5-dione (BZD) Derivatives as Dual Nucleotide Binding Oligomerization Domain Containing 1/2 (NOD1/NOD2) Antagonists Sensitizing Paclitaxel (PTX) To Suppress Lewis Lung Carcinoma (LLC) Growth in Vivo.EBI J Med Chem 60: 5162-5192 (2017) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
28539221 1 Lodopyridones B and C from a marine sediment-derived bacterium Saccharomonospora sp.EBI Bioorg Med Chem Lett 27: 3123-3126 (2017) Ewha Womans University 2D 3D TSV
28539220 198 Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.EBI Bioorg Med Chem Lett 27: 3101-3106 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28539219 7 Discovery of pyrazolo[1,5-a]pyrimidine-3-carbonitrile derivatives as a new class of histone lysine demethylase 4D (KDM4D) inhibitors.EBI Bioorg Med Chem Lett 27: 3201-3204 (2017) Sichuan University 2D 3D TSV
28539218 25 Switching subtype-selectivity: Fragment replacement strategy affords novel class of peroxisome proliferator-activated receptor?/? (PPAR?/?) dual agonists.EBI Bioorg Med Chem Lett 27: 3131-3134 (2017) The University of Tokyo 2D 3D TSV
28537730 9 Discovery of Small Molecules as Multi-Toll-like Receptor Agonists with Proinflammatory and Anticancer Activities.EBI J Med Chem 60: 5029-5044 (2017) University of Colorado Boulder 2D 3D TSV
28537728 43 Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures.EBI J Med Chem 60: 4840-4860 (2017) Laboratorium f�r Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland. 2D 3D TSV
28537720 5 Chromone as a Privileged Scaffold in Drug Discovery: Recent Advances.EBI J Med Chem 60: 7941-7957 (2017) University of Porto 2D 3D TSV
28537398 114 Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11?-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.EBI J Med Chem 60: 4932-4948 (2017) Bristol-Myers Squibb 2D 3D TSV
28535350 3 Activation of Phenyl 4-(2-Oxo-3-alkylimidazolidin-1-yl)benzenesulfonates Prodrugs by CYP1A1 as New Antimitotics Targeting Breast Cancer Cells.EBI J Med Chem 60: 4963-4982 (2017) H�pital Saint-Fran�ois d'Assise 2D 3D TSV
28535045 64 BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.EBI J Med Chem 60: 4805-4817 (2017) University of Minnesota 2D 3D TSV
28533114 91 2-Aminomethylthieno[3,2-d]pyrimidin-4(3H)-ones bearing 3-methylpyrazole hinge binding moiety: Highly potent, selective, and time-dependent inhibitors of Cdc7 kinase.EBI Bioorg Med Chem 25: 3658-3670 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28532668 10 Design, synthesis and biological evaluation of 4-piperazinyl-containing Chidamide derivatives as HDACs inhibitors.EBI Bioorg Med Chem Lett 27: 3162-3166 (2017) Shanghai Institute of Pharmaceutical Industry 2D 3D TSV
28530802 122 Discovery of N-(5-Fluoropyridin-2-yl)-6-methyl-4-(pyrimidin-5-yloxy)picolinamide (VU0424238): A Novel Negative Allosteric Modulator of Metabotropic Glutamate Receptor Subtype 5 Selected for Clinical Evaluation.EBI J Med Chem 60: 5072-5085 (2017) Vanderbilt University Institute of Imaging Science 2D 3D TSV
28529043 75 The impact of the halogen bonding on DEBI Bioorg Med Chem 25: 3638-3648 (2017) Jagiellonian University Medical College 2D 3D TSV
28529042 19 Optimization and biological evaluation of 2-aminobenzothiazole derivatives as Aurora B kinase inhibitors.EBI Bioorg Med Chem 25: 3614-3622 (2017) Sookmyung Women's University 2D 3D TSV
28528082 140 Discovery of BI 135585, an in vivo efficacious oxazinanone-based 11? hydroxysteroid dehydrogenase type 1 inhibitor.EBI Bioorg Med Chem 25: 3649-3657 (2017) Vitae Pharmaceuticals, Inc 2D 3D TSV
28526475 16 Identification and preliminary structure-activity relationships of 1-Indanone derivatives as novel indoleamine-2,3-dioxygenase 1 (IDO1) inhibitors.EBI Bioorg Med Chem 25: 3780-3791 (2017) Fudan University 2D 3D TSV
28526370 9 Synthesis and biological evaluation of kresoxim-methyl analogues as novel inhibitors of hypoxia-inducible factor (HIF)-1 accumulation in cancer cells.EBI Bioorg Med Chem Lett 27: 3026-3029 (2017) Yeungnam University 2D 3D TSV
28526368 16 Synthesis and molecular docking study of some 5,6-dichloro-2-cyclopropyl-1H-benzimidazole derivatives bearing triazole, oxadiazole, and imine functionalities as potent inhibitors of urease.EBI Bioorg Med Chem Lett 27: 3014-3018 (2017) Recep Tayyip Erdogan University 2D 3D TSV
28526367 30 Discovery of a novel aminopyrazine series as selective PI3K? inhibitors.EBI Bioorg Med Chem Lett 27: 3030-3035 (2017) AstraZeneca 2D 3D TSV
28525735 2 Structure-based rational design of self-inhibitory peptides to disrupt the intermolecular interaction between the troponin subunits C and I in neuropathic pain.BDB Bioorg Chem 73: 10-15 (2017) The Affiliated Hospital of Qingdao University 2D 3D TSV
28523115 59 Discovery of Fevipiprant (NVP-QAW039), a Potent and Selective DPEBI ACS Med Chem Lett 8: 582-586 (2017) Novartis Institutes for Biomedical Research 2D 3D TSV
28523111 90 Discovery of Orally Efficacious Tetrahydrobenzimidazoles as TGR5 Agonists for Type 2 Diabetes.EBI ACS Med Chem Lett 8: 560-565 (2017) Janssen Research and Development, LLC 2D 3D TSV
28523109 79 Discovery of GSK2193874: An Orally Active, Potent, and Selective Blocker of Transient Receptor Potential Vanilloid 4.EBI ACS Med Chem Lett 8: 549-554 (2017) GlaxoSmithKline 2D 3D TSV
28523108 113 2-Aminopyrimidine Derivatives as New Selective Fibroblast Growth Factor Receptor 4 (FGFR4) Inhibitors.EBI ACS Med Chem Lett 8: 543-548 (2017) Chinese Academy of Sciences 2D 3D TSV
28523106 1 Discovery of Fluorine-Containing Benzoxazinyl-oxazolidinones for the Treatment of Multidrug Resistant Tuberculosis.EBI ACS Med Chem Lett 8: 533-537 (2017) Peking Union Medical College and Chinese Academy of Medical Sciences 2D 3D TSV
28523102 19 Design and Synthesis of Mercaptoacetamides as Potent, Selective, and Brain Permeable Histone Deacetylase 6 Inhibitors.EBI ACS Med Chem Lett 8: 510-515 (2017) University of Illinois at Chicago 2D 3D TSV
28523101 24 Design and Synthesis of Potent and Selective PIM Kinase Inhibitors by Targeting Unique Structure of ATP-Binding Pocket.EBI ACS Med Chem Lett 8: 504-509 (2017) The University of Tokyo 2D 3D TSV
28523099 5 Identification of New FLT3 Inhibitors That Potently Inhibit AML Cell Lines via an Azo Click-It/Staple-It Approach.EBI ACS Med Chem Lett 8: 492-497 (2017) Purdue University 2D 3D TSV
28523098 28 INCB24360 (Epacadostat), a Highly Potent and Selective Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitor for Immuno-oncology.EBI ACS Med Chem Lett 8: 486-491 (2017) Incyte Corporation 2D 3D TSV
28523097 37 Similarity- and Substructure-Based Development of▀EBI ACS Med Chem Lett 8: 481-485 (2017) Philipps-University Marburg 2D 3D TSV
28523094 4 Modulation of the Inhibitors of Apoptosis Proteins (IAPs) Activities for Cancer Treatment.EBI ACS Med Chem Lett 8: 471-473 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28522267 72 Synthesis of novel acyl selenoureido benzensulfonamides as carbonic anhydrase I, II, VII and IX inhibitors.EBI Bioorg Med Chem 25: 3567-3573 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28522265 10 Screening for bioactive natural products from a 67-compound library of Glycyrrhiza inflata.EBI Bioorg Med Chem 25: 3706-3713 (2017) Peking University 2D 3D TSV
28522254 42 Novel delta opioid receptor agonists with oxazatricyclodecane structure showing potent agonistic activities.EBI Bioorg Med Chem Lett 27: 2742-2745 (2017) Kitasato University 2D 3D TSV
28522253 83 Challenges in the development of an MEBI Bioorg Med Chem Lett 27: 2990-2995 (2017) Vanderbilt University School of Medicine 2D 3D TSV
28521172 11 Hetarylcoumarins: Synthesis and biological evaluation as potent a-glucosidase inhibitors.BDB Bioorg Chem 73: 1-9 (2017) Kinnaird College for Women 2D 3D TSV
28521156 65 2-Oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidinyl derivatives as new irreversible pan fibroblast growth factor receptor (FGFR) inhibitors.EBI Eur J Med Chem 135: 531-543 (2017) Guangzhou Institutes of Biomedicine and Health 2D 3D TSV
28520415 91 Design and Synthesis of Soluble and Cell-Permeable PI3K? Inhibitors for Long-Acting Inhaled Administration.EBI J Med Chem 60: 5057-5071 (2017) AstraZeneca 2D 3D TSV
28513176 5 Selective Inhibition of Escherichia coli RNA and DNA Topoisomerase I by Hoechst 33258 Derived Mono- and Bisbenzimidazoles.EBI J Med Chem 60: 4904-4922 (2017) Clemson University 2D 3D TSV
28512031 65 From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.EBI Bioorg Med Chem Lett 27: 2974-2981 (2017) Genentech Inc. 2D 3D TSV
28512030 26 Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.EBI Bioorg Med Chem Lett 27: 2678-2682 (2017) USA. 2D 3D TSV
28512028 20 Evaluation of synthesized coumarin derivatives on aromatase inhibitory activity.EBI Bioorg Med Chem Lett 27: 2645-2649 (2017) Health Sciences University of Hokkaido 2D 3D TSV
28512024 5 Repurposing of Proton Pump Inhibitors as first identified small molecule inhibitors of endo-?-N-acetylglucosaminidase (ENGase) for the treatment of NGLY1 deficiency, a rare genetic disease.EBI Bioorg Med Chem Lett 27: 2962-2966 (2017) University of Utah 2D 3D TSV
28511911 78 Sulfonamide inhibition profiles of the?-carbonic anhydrase from the pathogenic bacterium Francisella tularensis responsible of the febrile illness tularemia.EBI Bioorg Med Chem 25: 3555-3561 (2017) Universit£ degliStudi di Firenze 2D 3D TSV
28511908 13 Potential anti-gout constituents as xanthine oxidase inhibitor from the fruits of Stauntonia brachyanthera.EBI Bioorg Med Chem 25: 3562-3566 (2017) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
28511907 38 Potential inhibitors of human carbonic anhydrase isozymes I and II: Design, synthesis and docking studies of new 1,3,4-thiadiazole derivatives.EBI Bioorg Med Chem 25: 3547-3554 (2017) Anadolu University 2D 3D TSV
28511906 18 Design, synthesis and anti-tumor activity study of novel histone deacetylase inhibitors containing isatin-based caps and o-phenylenediamine-based zinc binding groups.EBI Bioorg Med Chem 25: 2981-2994 (2017) Shandong University 2D 3D TSV
28508636 30 Piperazin-1-ylpyridazine Derivatives Are a Novel Class of Human dCTP Pyrophosphatase 1 Inhibitors.EBI J Med Chem 60: 4279-4292 (2017) Karolinska Institutet 2D 3D TSV
28506753 10 Phenylbenzenesulfonates and -sulfonamides as 17?-hydroxysteroid dehydrogenase type 2 inhibitors: Synthesis and SAR-analysis.EBI Bioorg Med Chem Lett 27: 2982-2985 (2017) University of Innsbruck 2D 3D TSV
28506751 4 Recent progress towards clinically relevant ATP-competitive Akt inhibitors.EBI Bioorg Med Chem Lett 27: 2838-2848 (2017) Merck KGaA 2D 3D TSV
28506585 8 CEBI Bioorg Med Chem 25: 3512-3524 (2017) Guizhou University 2D 3D TSV
28506584 29 Development of nonsteroidal glucocorticoid receptor modulators based on N-benzyl-N-(4-phenoxyphenyl)benzenesulfonamide scaffold.EBI Bioorg Med Chem 25: 3461-3470 (2017) The University of Tokyo 2D 3D TSV
28506582 11 Dual functional small molecule fluorescent probes for image-guided estrogen receptor-specific targeting coupled potent antiproliferative potency for breast cancer therapy.EBI Bioorg Med Chem 25: 3531-3539 (2017) Wuhan University School of Pharmaceutical Sciences 2D 3D TSV
28502459 33 Discovery of indolin-2-one derivatives as potent PAK4 inhibitors: Structure-activity relationship analysis, biological evaluation and molecular docking study.EBI Bioorg Med Chem 25: 3500-3511 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28501648 14 Tetrahydroacridine derivatives with fluorobenzoic acid moiety as multifunctional agents for Alzheimer's disease treatment.BDB Bioorg Chem 72: 315-322 (2017) Medical University of Lodz 2D 3D TSV
28501514 5 Stabilizing HDAC11 with SAHA to assay slow-binding benzamide inhibitors.EBI Bioorg Med Chem Lett 27: 2943-2945 (2017) Nankai University 2D 3D TSV
28501511 23 Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.EBI Bioorg Med Chem Lett 27: 2721-2726 (2017) AstraZeneca 2D 3D TSV
28501431 27 Lipase-catalyzed kinetic resolution as key step in the synthesis of enantiomerically pure? ligands with 2-benzopyran structure.EBI Bioorg Med Chem 25: 3384-3395 (2017) Universit£t M£nster 2D 3D TSV
28500957 30 Design & synthesis of novel oxazolone & triazinone derivatives and their biological evaluation as COX-2 inhibitors.BDB Bioorg Chem 72: 308-314 (2017) Cairo University 2D 3D TSV
28499731 100 Discovery of N-substituted-endo-3-(8-aza-bicyclo[3.2.1]oct-3-yl)-phenol and -phenyl carboxamide series of?-opioid receptor antagonists.EBI Bioorg Med Chem Lett 27: 2926-2930 (2017) Theravance Biopharma US, Inc 2D 3D TSV
28498658 47 Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.EBI J Med Chem 60: 5521-5542 (2017) Pfizer Inc. 2D 3D TSV
28498655 13 Discovery of an Orally Bioavailable Benzimidazole Diacylglycerol Acyltransferase 1 (DGAT1) Inhibitor That Suppresses Body Weight Gain in Diet-Induced Obese Dogs and Postprandial Triglycerides in Humans.EBI J Med Chem 60: 4657-4664 (2017) Novartis Institutes for Biomedical Research 2D 3D TSV
28495386 43 Development of molecular tools based on the dopamine DEBI Bioorg Med Chem 25: 3491-3499 (2017) Friedrich-Alexander University 2D 3D TSV
28495381 14 A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.EBI Bioorg Med Chem 25: 3471-3482 (2017) University of Cambridge 2D 3D TSV
28495085 17 Reevaluation of fenpropimorph as a? receptor ligand: Structure-affinity relationship studies at human?EBI Bioorg Med Chem Lett 27: 2912-2919 (2017) Virginia Commonwealth University 2D 3D TSV
28495083 70 Design and synthesis of potent inhibitors of the mono(ADP-ribosyl)transferase, PARP14.EBI Bioorg Med Chem Lett 27: 2907-2911 (2017) McDaniel College 2D 3D TSV
28493701 70 Substituted 2-Acylaminocycloalkylthiophene-3-carboxylic Acid Arylamides as Inhibitors of the Calcium-Activated Chloride Channel Transmembrane Protein 16A (TMEM16A).EBI J Med Chem 60: 4626-4635 (2017) San Francisco State University 2D 3D TSV
28493698 56 4-Methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-Based P2X7 Receptor Antagonists: Optimization of Pharmacokinetic Properties Leading to the Identification of a Clinical Candidate.EBI J Med Chem 60: 4559-4572 (2017) Janssen Research& Development, LLC 2D 3D TSV
28492317 35 Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).EBI J Med Chem 60: 4611-4625 (2017) Astex Pharmaceuticals 2D 3D TSV
28489950 113 Return of DEBI J Med Chem 60: 7233-7243 (2017) University of Nebraska Medical Center 2D 3D TSV
28489379 165 Hydroxy-Substituted Heteroarylpiperazines: Novel Scaffolds for?-Arrestin-Biased DEBI J Med Chem 60: 4693-4713 (2017) Friedrich-Alexander University Erlangen-Nuernberg 2D 3D TSV
28489362 12 Atropisomerism and Conformational Equilibria: Impact on PI3K? Inhibition of 2-((6-Amino-9H-purin-9-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one (IC87114) and Its Conformationally Restricted Analogs.EBI J Med Chem 60: 4304-4315 (2017) Universit£ degli Studi di Parma 2D 3D TSV
28487125 174 Design, synthesis and biological evaluation of 3,4-dihydro-2(1H)-quinoline-O-alkylamine derivatives as new multipotent cholinesterase/monoamine oxidase inhibitors for the treatment of Alzheimer's disease.EBI Bioorg Med Chem 25: 3006-3017 (2017) Nanyang Normal University 2D 3D TSV
28487075 36 N-(1H-Pyrazol-3-yl)quinazolin-4-amines as a novel class of casein kinase 1?/? inhibitors: Synthesis, biological evaluation and molecular modeling studies.EBI Bioorg Med Chem Lett 27: 2663-2667 (2017) Rajiv Gandhi Proudyogiki Vishwavidyalaya 2D 3D TSV
28485934 48 Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.EBI J Med Chem 60: 4386-4402 (2017) AstraZeneca 2D 3D TSV
28485590 15 Structure-Activity Relationship of 2,4-Dichloro-N-(3,5-dichloro-4-(quinolin-3-yloxy)phenyl)benzenesulfonamide (INT131) Analogs for PPAR?-Targeted Antidiabetics.EBI J Med Chem 60: 4584-4593 (2017) The Scripps Research Institute 2D 3D TSV
28483455 45 Identification of novel 1,2,3,6-tetrahydropyridyl-substituted benzo[d]thiazoles: Lead generation and optimization toward potent and orally active EPEBI Bioorg Med Chem 25: 3406-3430 (2017) Kyorin Pharmaceutical Co., Ltd. 2D 3D TSV
28483453 3 Bivalent O-glycoside mimetics with S/disulfide/Se substitutions and aromatic core: Synthesis, molecular modeling and inhibitory activity on biomedically relevant lectins in assays of increasing physiological relevance.EBI Bioorg Med Chem 25: 3158-3170 (2017) Ludwig-Maximilians-University Munich 2D 3D TSV
28482155 29 Targeting the Receptor for Advanced Glycation Endproducts (RAGE): A Medicinal Chemistry Perspective.EBI J Med Chem 60: 7213-7232 (2017) King's College London 2D 3D TSV
28482151 37 Trisubstituted Imidazoles with a Rigidized Hinge Binding Motif Act As Single Digit nM Inhibitors of Clinically Relevant EGFR L858R/T790M and L858R/T790M/C797S Mutants: An Example of Target Hopping.EBI J Med Chem 60: 4636-4656 (2017) Eberhard Karls Universit£t T£bingen 2D 3D TSV
28482147 37 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.EBI J Med Chem 60: 4234-4244 (2017) Jagiellonian University 2D 3D TSV
28481536 32 Discovery of a Small Molecule Probe That Post-Translationally Stabilizes the Survival Motor Neuron Protein for the Treatment of Spinal Muscular Atrophy.EBI J Med Chem 60: 4594-4610 (2017) Indiana University School of Medicine 2D 3D TSV
28481502 8 Efficient Inhibition of SmNACE by Coordination Complexes Is Abolished by S. mansoni Sequestration of Metal.BDB ACS Chem Biol 12: 1787-1795 (2017) CAMB UMR 7199 CNRS-Universite de Strasbourg 2D 3D TSV
28481112 2 Structure-Based Optimization of Thiophene[3,2-d]pyrimidine Derivatives as Potent HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors with Improved Potency against Resistance-Associated Variants.EBI J Med Chem 60: 4424-4443 (2017) Shandong University 2D 3D TSV
28481076 7 Heme Proximal Hydrogen Bonding between His170 and Asp132 Plays an Essential Role in the Heme Degradation Reaction of HutZ from Vibrio cholerae.BDB Biochemistry 56: 2723-2734 (2017) Hokkaido University 2D 3D TSV
28479196 2 Conformational control in structure-based drug design.EBI Bioorg Med Chem Lett 27: 2825-2837 (2017) Allergan plc 2D 3D TSV
28478927 46 Discovery of novel substituted benzo-anellated 4-benzylamino pyrrolopyrimidines as dual EGFR and VEGFR2 inhibitors.EBI Bioorg Med Chem Lett 27: 2708-2712 (2017) Martin-Luther-University Halle-Wittenberg 2D 3D TSV
28478926 2 Design, synthesis, and biological evaluation of deuterated apalutamide with improved pharmacokinetic profiles.EBI Bioorg Med Chem Lett 27: 2803-2806 (2017) Chinese Academy of Sciences 2D 3D TSV
28478180 69 Xanthine oxidase inhibitors beyond allopurinol and febuxostat; an overview and selection of potential leads based on in silico calculated physico-chemical properties, predicted pharmacokinetics and toxicity.EBI Eur J Med Chem 135: 491-516 (2017) University of Nis 2D 3D TSV
28477572 13 Host dihydrofolate reductase (DHFR)-directed cycloguanil analogues endowed with activity against influenza virus and respiratory syncytial virus.EBI Eur J Med Chem 135: 467-478 (2017) Universit£ di Genova 2D 3D TSV
28475330 26 Discovery and Characterization of R/S-N-3-Cyanophenyl-N'-(6-tert-butoxycarbonylamino-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-4-yl)urea, a New Histone Deacetylase Class III Inhibitor Exerting Antiproliferative Activity against Cancer Cell Lines.EBI J Med Chem 60: 4714-4733 (2017) H�pital Kirchberg 2D 3D TSV
28475329 18 Tolvaptan-Type Vasopressin Receptor Ligands: Important Role of Axial Chirality in the Active Form.EBI J Med Chem 60: 4503-4509 (2017) Teikyo University 2D 3D TSV
28475316 34 Pentafluorosulfanyl-Substituted Benzopyran Analogues As New Cyclooxygenase-2 Inhibitors with Excellent Pharmacokinetics and Efficacy in Blocking Inflammation.EBI J Med Chem 60: 4135-4146 (2017) Guangzhou Institutes of Biomedicine and Health 2D 3D TSV
28471663 132 Identification of 4-(Aminomethyl)-6-(trifluoromethyl)-2-(phenoxy)pyridine Derivatives as Potent, Selective, and Orally Efficacious Inhibitors of the Copper-Dependent Amine Oxidase, Lysyl Oxidase-Like 2 (LOXL2).EBI J Med Chem 60: 4403-4423 (2017) PharmAkea Therapeutics 2D 3D TSV
28471658 6 Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling.EBI J Med Chem 60: 4882-4892 (2017) University of Milano-Bicocca 2D 3D TSV
28471657 18 Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach.EBI J Med Chem 60: 4358-4368 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28471656 91 4-Anilino-2-pyridylquinazolines and -pyrimidines as Highly Potent and Nontoxic Inhibitors of Breast Cancer Resistance Protein (ABCG2).EBI J Med Chem 60: 4474-4495 (2017) University of Bonn 2D 3D TSV
28465103 22 Benzoxazolinone aryl sulfonamides as potent, selective NaEBI Bioorg Med Chem Lett 27: 2683-2688 (2017) Merck& Co. 2D 3D TSV
28465100 85 Design, synthesis and SAR of substituted indoles as selective TrkA inhibitors.EBI Bioorg Med Chem Lett 27: 2695-2701 (2017) Merck& Co. 2D 3D TSV
28465099 26 Structure-activity relationships of rosiglitazone for peroxisome proliferator-activated receptor gamma transrepression.EBI Bioorg Med Chem Lett 27: 2776-2780 (2017) The University of Tokyo 2D 3D TSV
28463783 17 Synthesis and biological evaluation of chemokine receptor ligands with 2-benzazepine scaffold.EBI Eur J Med Chem 135: 401-413 (2017) Universit£t M£nster 2D 3D TSV
28463515 21 Rational Design of Bisubstrate-Type Analogues as Inhibitors of DNA Methyltransferases in Cancer Cells.EBI J Med Chem 60: 4665-4679 (2017) CNRS-Pierre Fabre USR3388 2D 3D TSV
28462841 26 Design and optimization of purine derivatives as in vivo active PDE10A inhibitors.EBI Bioorg Med Chem 25: 3315-3329 (2017) Nanchang University 2D 3D TSV
28462840 1 Synthesis and biological evaluation of N-(carbobenzyloxy)-l-phenylalanine and N-(carbobenzyloxy)-l-aspartic acid-?-benzyl ester derivatives as potent topoisomerase II? inhibitors.EBI Bioorg Med Chem 25: 3116-3126 (2017) Hebei University 2D 3D TSV
28462837 48 Design, synthesis and evaluation of 1,3,6-trisubstituted-4-oxo-1,4-dihydroquinoline-2-carboxylic acid derivatives as ETEBI Bioorg Med Chem Lett 27: 2281-2285 (2017) St. John's University 2D 3D TSV
28462836 4 Iodine catalyzed three component synthesis of 1-((2-hydroxy naphthalen-1-yl)(phenyl)(methyl))pyrrolidin-2-one derivatives: Rationale as potent PI3K inhibitors and anticancer agents.EBI Bioorg Med Chem Lett 27: 2510-2514 (2017) VIT University 2D 3D TSV
28462834 20 The identification of novel acid isostere based inhibitors of the VPS10P family sorting receptor Sortilin.EBI Bioorg Med Chem Lett 27: 2629-2633 (2017) Aarhus University 2D 3D TSV
28460818 29 Neutral macrocyclic factor VIIa inhibitors.EBI Bioorg Med Chem Lett 27: 2650-2654 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28460360 13 Design, synthesis and biological activity of 3-oxoamino-benzenesulfonamides as selective and reversible LSD1 inhibitors.BDB Bioorg Chem 72: 182-189 (2017) China Pharmaceutical University 2D 3D TSV
28460359 25 Synthesis and biological evaluation of benzimidazole derivatives as the G9a Histone Methyltransferase inhibitors that induce autophagy and apoptosis of breast cancer cells.BDB Bioorg Chem 72: 168-181 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28460311 8 The discovery of novel benzothiazinones as highly selective non-ATP competitive glycogen synthase kinase 3? inhibitors for the treatment of ovarian cancer.EBI Eur J Med Chem 135: 370-381 (2017) Fudan University 2D 3D TSV
28459575 5 7-Substituted 2-Nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazines: Novel Antitubercular Agents Lead to a New Preclinical Candidate for Visceral Leishmaniasis.EBI J Med Chem 60: 4212-4233 (2017) University of Auckland 2D 3D TSV
28459572 4 Neuroprotective and Antineuroinflammatory Effects of Hydroxyl-Functionalized Stilbenes and 2-Arylbenzo[b]furans.EBI J Med Chem 60: 4062-4073 (2017) National Yang-Ming University 2D 3D TSV
28458137 25 Synthesis of selective 11?-HSD1 inhibitors based on dammarane scaffold.EBI Eur J Med Chem 135: 324-338 (2017) Chinese Academy of Sciences 2D 3D TSV
28458136 57 Design, synthesis and evaluation of scutellarein-O-acetamidoalkylbenzylamines as potential multifunctional agents for the treatment of Alzheimer's disease.EBI Eur J Med Chem 135: 307-323 (2017) Sichuan University 2D 3D TSV
28458135 109 Inhibitors of cytochrome P450 (CYP) 1B1.EBI Eur J Med Chem 135: 296-306 (2017) Universit£ Laval 2D 3D TSV
28457754 17 Investigation of the structural requirements of K-Ras(G12D) selective inhibitory peptide KRpep-2d using alanine scans and cysteine bridging.EBI Bioorg Med Chem Lett 27: 2757-2761 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28457693 18 Antioxidant and anticholinesterase potential of diterpenoid alkaloids from Aconitum heterophyllum.EBI Bioorg Med Chem 25: 3368-3376 (2017) University of Malakand 2D 3D TSV
28456030 20 The evaluation of 1,4-benzoquinones as inhibitors of human monoamine oxidase.EBI Eur J Med Chem 135: 196-203 (2017) North-West University 2D 3D TSV
28454849 48 Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs) Part III: Discovery of 4-(5-oxopyrrolidine-1-yl)benzonitrile derivative 2f as a clinical candidate.EBI Bioorg Med Chem 25: 3330-3349 (2017) Takeda Pharmaceutical Company Ltd. 2D 3D TSV
28454848 32 Design, synthesis, and evaluation of multitarget-directed ligands against Alzheimer's disease based on the fusion of donepezil and curcumin.EBI Bioorg Med Chem 25: 2946-2955 (2017) Sun Yat-sen University 2D 3D TSV
28454670 5 Structure-related protein tyrosine phosphatase 1B inhibition by naringenin derivatives.EBI Bioorg Med Chem Lett 27: 2274-2280 (2017) Chonbuk National University 2D 3D TSV
28453995 3 Synthesis and mechanistic evaluation of novel N'-benzylidene-carbohydrazide-1H-pyrazolo[3,4-b]pyridine derivatives as non-anionic antiplatelet agents.EBI Eur J Med Chem 135: 213-229 (2017) Universidade Federal Fluminense 2D 3D TSV
28453994 118 Synthesis and applications of benzohydroxamic acid-based histone deacetylase inhibitors.EBI Eur J Med Chem 135: 174-195 (2017) Ghent University 2D 3D TSV
28453941 114 Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.EBI J Med Chem 60: 4316-4326 (2017) Universit£ degli Studi di Messina 2D 3D TSV
28453292 163 Discovery of Mixed Pharmacology Melanocortin-3 Agonists and Melanocortin-4 Receptor Tetrapeptide Antagonist Compounds (TACOs) Based on the Sequence Ac-XaaEBI J Med Chem 60: 4342-4357 (2017) University of Minnesota 2D 3D TSV
28448133 56 Design of Novel Exendin-Based Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists.EBI J Med Chem 60: 4293-4303 (2017) Sanofi-Aventis Deutschland GmbH 2D 3D TSV
28447791 30 Discovery of a Potent, Selective Renal Sodium-Dependent Glucose Cotransporter 2 (SGLT2) Inhibitor (HSK0935) for the Treatment of Type 2 Diabetes.EBI J Med Chem 60: 4173-4184 (2017) Haisco Pharmaceuticals Group Co. Ltd. 2D 3D TSV
28447789 134 Exploring the Role of NEBI J Med Chem 60: 4327-4341 (2017) University of Camerino 2D 3D TSV
28445786 45 Metallo-?-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.EBI Eur J Med Chem 135: 159-173 (2017) UiT The Arctic University of Norway 2D 3D TSV
28445046 1 Lead Discovery of Dual G-Quadruplex Stabilizers and Poly(ADP-ribose) Polymerases (PARPs) Inhibitors: A New Avenue in Anticancer Treatment.EBI J Med Chem 60: 3626-3635 (2017) Regina Elena National Cancer Institute 2D 3D TSV
28445037 51 Discovery of 5-Azaindazole (GNE-955) as a Potent Pan-Pim Inhibitor with Optimized Bioavailability.EBI J Med Chem 60: 4458-4473 (2017) Genentech 2D 3D TSV
28442260 3 Synthesis of benzoxazole derivatives as interleukin-6 antagonists.EBI Bioorg Med Chem 25: 3127-3134 (2017) Ewha Womans University 2D 3D TSV
28442253 68 Optimization of MEBI Bioorg Med Chem Lett 27: 2296-2301 (2017) Vanderbilt University Medical Center 2D 3D TSV
28442252 62 Approaches towards the development of chimeric DPP4/ACE inhibitors for treating metabolic syndrome.EBI Bioorg Med Chem Lett 27: 2313-2318 (2017) Ranbaxy Laboratories Limited 2D 3D TSV
28441582 19 Synthesis and antiproteasomal activity of novel O-benzyl salicylamide-based inhibitors built from leucine and phenylalanine.EBI Eur J Med Chem 135: 142-158 (2017) Palack£ University& Institute of Experimental Botany ASCR 2D 3D TSV
28441580 23 The computer-aided discovery of novel family of the 5-HTEBI Eur J Med Chem 135: 117-124 (2017) Jagiellonian University 2D 3D TSV
28441502 4 Differential Coupling of Binding, ATP Hydrolysis, and Transport of Fluorescent Probes with P-Glycoprotein in Lipid Nanodiscs.BDB Biochemistry 56: 2506-2517 (2017) University of Washington 2D 3D TSV
28441483 3 Discovery of a Novel Class of Survival Motor Neuron 2 Splicing Modifiers for the Treatment of Spinal Muscular Atrophy.EBI J Med Chem 60: 4444-4457 (2017) F. Hoffmann-La Roche Ltd. 2D 3D TSV
28440616 7 Discovery and Characterization of a Eukaryotic Initiation Factor 4A-3-Selective Inhibitor That Suppresses Nonsense-Mediated mRNA Decay.BDB ACS Chem Biol 12: 1760-1768 (2017) BC Cancer Agency 2D 3D TSV
28438542 13 Identification of low micromolar dual inhibitors for aldose reductase (ALR2) and poly (ADP-ribose) polymerase (PARP-1) using structure based design approach.EBI Bioorg Med Chem Lett 27: 2324-2330 (2017) Punjabi University 2D 3D TSV
28438540 207 Potent and selective oxytocin receptor agonists without disulfide bridges.EBI Bioorg Med Chem Lett 27: 2331-2335 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28438385 24 Small molecules inhibit STAT3 activation, autophagy, and cancer cell anchorage-independent growth.EBI Bioorg Med Chem 25: 2995-3005 (2017) Indiana University School of Medicine 2D 3D TSV
28437629 36 Design and development of benzoxazole derivatives with toll-like receptor 9 antagonism.EBI Eur J Med Chem 134: 334-347 (2017) CSIR-Indian Institute of Chemical Biology 2D 3D TSV
28437106 1 Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening.EBI J Med Chem 60: 4093-4098 (2017) University of Dundee 2D 3D TSV
28435537 95 Integrated Platform for Expedited Synthesis-Purification-Testing of Small Molecule Libraries.EBI ACS Med Chem Lett 8: 461-465 (2017) AbbVie Inc. 2D 3D TSV
28435536 60 Norbenzomorphan Scaffold: Chemical Tool for Modulating Sigma Receptor-Subtype Selectivity.EBI ACS Med Chem Lett 8: 455-460 (2017) The University of Texas at Austin 2D 3D TSV
28435535 8 Opioid Receptor Activity and Analgesic Potency of DPDPE Peptide Analogues Containing a Xylene Bridge.EBI ACS Med Chem Lett 8: 449-454 (2017) Universit£ di Chieti-Pescara"G. d'Annunzio" 2D 3D TSV
28435533 2 Discovery of Antimalarial Azetidine-2-carbonitriles That InhibitEBI ACS Med Chem Lett 8: 438-442 (2017) Harvard University 2D 3D TSV
28435530 42 Small Molecule Lysyl Oxidase-like 2 (LOXL2) Inhibitors: The Identification of an Inhibitor Selective for LOXL2 over LOX.EBI ACS Med Chem Lett 8: 423-427 (2017) PharmAkea Inc. 2D 3D TSV
28435528 24 Discovery of Highly Selective Inhibitors of the Immunoproteasome Low Molecular Mass Polypeptide 2 (LMP2) Subunit.EBI ACS Med Chem Lett 8: 413-417 (2017) Kezar Life Sciences 2D 3D TSV
28435527 44 Discovery of Highly Potent 2-Sulfonyl-Pyrimidinyl Derivatives for Apoptosis Inhibition and Ischemia Treatment.EBI ACS Med Chem Lett 8: 407-412 (2017) Peking University 2D 3D TSV
28435524 47 Pyrano[2,3,4-EBI ACS Med Chem Lett 8: 390-394 (2017) Polish Academy of Sciences 2D 3D TSV
28435523 9 Discovery of [1,2,3]Triazolo[4,5-EBI ACS Med Chem Lett 8: 384-389 (2017) Key Laboratory of Technology of Drug Preparation (Zhengzhou University) 2D 3D TSV
28434782 11 Dimeric isoxazolyl-1,4-dihydropyridines have enhanced binding at the multi-drug resistance transporter.EBI Bioorg Med Chem 25: 3223-3234 (2017) University of Montana 2D 3D TSV
28434765 6 4-Connected azabicyclo[5.3.0]decane Smac mimetics-ZnEBI Bioorg Med Chem Lett 27: 2336-2344 (2017) Istituto di Scienze e Tecnologie Molecolari (ISTM) 2D 3D TSV
28433681 44 N-Aryl-N'-ethyleneaminothioureas effectively inhibit acetylcholinesterase 1 from disease-transmitting mosquitoes.EBI Eur J Med Chem 134: 415-427 (2017) Ume£ University 2D 3D TSV
28433679 11 Part I: Design, synthesis and biological evaluation of novel pyrazole-benzimidazole conjugates as checkpoint kinase 2 (Chk2) inhibitors with studying their activities alone and in combination with genotoxic drugs.EBI Eur J Med Chem 134: 392-405 (2017) National Research Centre 2D 3D TSV
28433531 69 Discovery and optimization of selective FGFR4 inhibitors via scaffold hopping.EBI Bioorg Med Chem Lett 27: 2420-2423 (2017) WuXi AppTec (Shanghai) Co., Ltd. 2D 3D TSV
28433511 22 Design, synthesis, and pharmacological evaluation of 4-azolyl-benzamide derivatives as novel GPR52 agonists.EBI Bioorg Med Chem 25: 3098-3115 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28432946 13 Design and synthesis of sulfonamide-substituted diphenylpyrimidines (SFA-DPPYs) as potent Bruton's tyrosine kinase (BTK) inhibitors with improved activity toward B-cell lymphoblastic leukemia.EBI Eur J Med Chem 135: 60-69 (2017) Dalian Medical University 2D 3D TSV
28431879 123 Improvement of hERG-ROMK index of spirocyclic ROMK inhibitors through scaffold optimization and incorporation of novel pharmacophores.EBI Bioorg Med Chem Lett 27: 2559-2566 (2017) Merck& Co. 2D 3D TSV
28431354 22 First example of peptides targeting the dimer interface of Leishmania infantum trypanothione reductase with potent inávitro antileishmanial activityEBI Eur J Med Chem 135: 49-59 (2017) Instituto de Qu£mica M£dica (IQM-CSIC) 2D 3D TSV
28431353 26 Discovery of potential anticancer multi-targeted ligustrazine based cyclohexanone and oxime analogs overcoming the cancer multidrug resistance.EBI Eur J Med Chem 135: 34-48 (2017) Wuhan University of Technology 2D 3D TSV
28431342 27 Discovery of tetrahydrocarbazoles as dual pERK and pRb inhibitors.EBI Eur J Med Chem 134: 366-378 (2017) Padmashri Vikhe Patil College of Arts 2D 3D TSV
28431341 12 Eco-friendly synthesis of novel cyanopyridine derivatives and their anticancer and PIM-1 kinase inhibitory activities.EBI Eur J Med Chem 134: 357-365 (2017) Ain Shams University 2D 3D TSV
28431339 39 Novel coumarin- and quinolinone-based polycycles as cell division cycle 25-A and -C phosphatases inhibitors induce proliferation arrest and apoptosis in cancer cells.EBI Eur J Med Chem 134: 316-333 (2017) Sapienza University of Rome 2D 3D TSV
28430437 19 Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.EBI J Med Chem 60: 4369-4385 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28428041 10 Structure of a Myeloid cell leukemia-1 (Mcl-1) inhibitor bound to drug site 3 of Human Serum Albumin.EBI Bioorg Med Chem 25: 3087-3092 (2017) Vanderbilt University 2D 3D TSV
28428040 3 Design, synthesis, and docking studies of quinazoline analogues bearing aryl semicarbazone scaffolds as potent EGFR inhibitors.EBI Bioorg Med Chem 25: 3148-3157 (2017) Jiangxi Science& Technology Normal University 2D 3D TSV
28427814 24 Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.EBI Bioorg Med Chem Lett 27: 2432-2438 (2017) Purdue University 2D 3D TSV
28427813 14 Novel pyrazoles and pyrazolo[1,2-a]pyridazines as selective COX-2 inhibitors; Ultrasound-assisted synthesis, biological evaluation, and DFT calculations.EBI Bioorg Med Chem Lett 27: 2377-2383 (2017) Suez Canal University 2D 3D TSV
28427812 74 Synthesis and evaluation of 4,6-disubstituted pyrimidines as CNS penetrant pan-muscarinic antagonists with a novel chemotype.EBI Bioorg Med Chem Lett 27: 2479-2483 (2017) Vanderbilt University School of Medicine 2D 3D TSV
28427017 5 Aromatase inhibitors and apoptotic inducers: Design, synthesis, anticancer activity and molecular modeling studies of novel phenothiazine derivatives carrying sulfonamide moiety as hybrid molecules.EBI Eur J Med Chem 134: 304-315 (2017) King Saud University 2D 3D TSV
28426997 4 Design and synthesis of neolamellarin a derivatives targeting heat shock protein 90.EBI Eur J Med Chem 135: 24-33 (2017) Ocean University of China 2D 3D TSV
28426996 21 Design, synthesis, SAR discussion, inávitro and inávivo evaluation of novel selective EGFR modulator to inhibit L858R/T790M double mutants.EBI Eur J Med Chem 135: 12-23 (2017) Nanjing Normal University 2D 3D TSV
28425720 3 A Cereblon Modulator (CC-220) with Improved Degradation of Ikaros and Aiolos.BDB J Med Chem 61: 535-542 (2017) Celgene Corporation 2D 3D TSV
28422508 78 Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.EBI J Med Chem 60: 3958-3978 (2017) Northwestern University 2D 3D TSV
28421763 5 Synthetic Approaches to the New Drugs Approved During 2015.EBI J Med Chem 60: 6480-6515 (2017) Pfizer Inc. 2D 3D TSV
28419930 24 Design, synthesis and anticancer potential of NSC-319745 hydroxamic acid derivatives as DNMT and HDAC inhibitors.EBI Eur J Med Chem 134: 281-292 (2017) Tsinghua University 2D 3D TSV
28418664 32 Selective IEBI J Med Chem 60: 3795-3803 (2017) Bristol-Myers Squibb 2D 3D TSV
28418653 26 Synthesis and Biological Evaluation of the First Triple Inhibitors of Human Topoisomerase 1, Tyrosyl-DNA Phosphodiesterase 1 (Tdp1), and Tyrosyl-DNA Phosphodiesterase 2 (Tdp2).EBI J Med Chem 60: 3275-3288 (2017) Purdue University 2D 3D TSV
28418242 5 Slow but Steady Wins the Race: Dissimilarities among New Dual Inhibitors of the Wild-Type and the V27A Mutant M2 Channels of Influenza A Virus.EBI J Med Chem 60: 3727-3738 (2017) Universitat de Barcelona 2D 3D TSV
28416132 96 Discovery of indazole aldosterone synthase (CYP11B2) inhibitors as potential treatments for hypertension.EBI Bioorg Med Chem Lett 27: 2384-2388 (2017) Merck Research Laboratories 2D 3D TSV
28416102 19 Synthesis, biochemical evaluation, and molecular modeling studies of aryl and arylalkyl di-n-butyl phosphates, effective butyrylcholinesterase inhibitors.EBI Bioorg Med Chem 25: 3171-3181 (2017) California State University 2D 3D TSV
28416101 60 N-Substituted and ring opened saccharin derivatives selectively inhibit transmembrane, tumor-associated carbonic anhydrases IX and XII.EBI Bioorg Med Chem 25: 3583-3589 (2017) Latvian Institute of Organic Synthesis 2D 3D TSV
28416100 19 Synthesis and biological evaluation of largazole zinc-binding group analogs.EBI Bioorg Med Chem 25: 3077-3086 (2017) Duke University 2D 3D TSV
28415012 6 Discovery of 2-((4,6-dimethylpyrimidin-2-yl)thio)-N-phenylacetamide derivatives as new potent and selective human sirtuin 2 inhibitors.EBI Eur J Med Chem 134: 230-241 (2017) Xihua University 2D 3D TSV
28415011 54 Design and synthesis of novel xanthine derivatives as potent and selective AEBI Eur J Med Chem 134: 218-229 (2017) Advinus Therapeutics Ltd. 2D 3D TSV
28415009 51 Selective HDAC inhibitors with potent oral activity against leukemia and colorectal cancer: Design, structure-activity relationship and anti-tumor activity study.EBI Eur J Med Chem 134: 185-206 (2017) Shandong University 2D 3D TSV
28414465 60 Topical Intestinal Aminoimidazole Agonists of G-Protein-Coupled Bile Acid Receptor 1 Promote Glucagon Like Peptide-1 Secretion and Improve Glucose Tolerance.EBI J Med Chem 60: 4185-4211 (2017) University of Lille 2D 3D TSV
28414242 22 Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary FibEBI J Med Chem 60: 3580-3590 (2017) Galapagos SASU 2D 3D TSV
28412530 2 Indoles as therapeutics of interest in medicinal chemistry: Bird's eye view.EBI Eur J Med Chem 134: 159-184 (2017) Punjabi University 2D 3D TSV
28412204 27 A calcineurin antifungal strategy with analogs of FK506.EBI Bioorg Med Chem Lett 27: 2465-2471 (2017) Amplyx Pharmaceuticals 2D 3D TSV
28412159 46 Synthesis and evaluation of a series of pyridine and pyrimidine derivatives as type II c-Met inhibitors.EBI Bioorg Med Chem 25: 3195-3205 (2017) Hangzhou Xixi Hospital 2D 3D TSV
28411455 45 Identification of 3-substituted-6-(1-(1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)ethyl)quinoline derivatives as highly potent and selective mesenchymal-epithelial transition factor (c-Met) inhibitors via metabolite profiling-based structural optimization.EBI Eur J Med Chem 134: 147-158 (2017) Shanghai Pharmaceuticals Holding Co., Ltd. 2D 3D TSV
28411407 18 New 1,2-diaryl-4-substituted-benzylidene-5-4H-imidazolone derivatives: Design, synthesis and biological evaluation as potential anti-inflammatory and analgesic agents.BDB Bioorg Chem 72: 123-129 (2017) Beni-Suef University; Ibn Sina National College for Medical Studies 2D 3D TSV
28411406 16 Discovery of novel 2-substituted-4-(2-fluorophenoxy) pyridine derivatives possessing pyrazolone and triazole moieties as dual c-Met/VEGFR-2 receptor tyrosine kinase inhibitorsBDB Bioorg Chem 72: 116-122 (2017) China Pharmaceutical University 2D 3D TSV
28410781 4 Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain.EBI Bioorg Med Chem Lett 27: 2472-2478 (2017) University of Z£rich 2D 3D TSV
28409639 83 Design, Synthesis, and Biological Evaluation of Dimorpholine Substituted Thienopyrimidines as Potential Class I PI3K/mTOR Dual Inhibitors.EBI J Med Chem 60: 4023-4035 (2017) West China Hospital of Sichuan University 2D 3D TSV
28408230 13 Discovery of LRRK2 inhibitors by using an ensemble of virtual screening methods.EBI Bioorg Med Chem Lett 27: 2520-2527 (2017) Charles River 2D 3D TSV
28408229 10 Pharmacological evaluation of a novel series of urea, thiourea and guanidine derivatives as P2XEBI Bioorg Med Chem Lett 27: 2439-2442 (2017) The University of Sydney 2D 3D TSV
28408226 51 Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors.EBI Bioorg Med Chem Lett 27: 2622-2628 (2017) Mochida Pharmaceutical Co. Ltd. 2D 3D TSV
28408223 5 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective.EBI Bioorg Med Chem Lett 27: 2239-2258 (2017) IntelliSyn Pharma 2D 3D TSV
28408220 55 First insight into structure-activity relationships of selective meprin? inhibitors.EBI Bioorg Med Chem Lett 27: 2428-2431 (2017) Fraunhofer Institute for Cell Therapy and Immunology IZI 2D 3D TSV
28408219 66 Developing DYRK inhibitors derived from the meridianins as a means of increasing levels of NFAT in the nucleus.EBI Bioorg Med Chem Lett 27: 2617-2621 (2017) Rigel Pharmaceuticals, Inc. 2D 3D TSV
28408218 21 Synthesis and biological evaluation of pyrimidine derivatives with diverse azabicyclic ether/amine as novel GPR119 agonist.EBI Bioorg Med Chem Lett 27: 2515-2519 (2017) Jiangxi University of Traditional Chinese Medicine 2D 3D TSV
28408190 60 Identification of selective inhibitors of sphingosine kinases 1 and 2 through a structure-activity relationship study of 4-epi-jaspine B.EBI Bioorg Med Chem 25: 3046-3052 (2017) Kyoto University 2D 3D TSV
28407565 1 An integrated approach towards the discovery of novel non-nucleoside Leishmania major pteridine reductase 1 inhibitors.EBI Eur J Med Chem 132: 322-332 (2017) Universidade Estadual de Feira de Santana 2D 3D TSV
28406646 24 Transforming Sphingosine Kinase 1 Inhibitors into Dual and Sphingosine Kinase 2 Selective Inhibitors: Design, Synthesis, and in Vivo Activity.EBI J Med Chem 60: 3933-3957 (2017) University of Virginia 2D 3D TSV
28406629 51 First Dual Inhibitors of Steroid Sulfatase (STS) and 17?-Hydroxysteroid Dehydrogenase Type 1 (17?-HSD1): Designed Multiple Ligands as Novel Potential Therapeutics for Estrogen-Dependent Diseases.EBI J Med Chem 60: 4086-4092 (2017) Saarland University 2D 3D TSV
28406627 110 Diindolylmethane Derivatives: Potent Agonists of the Immunostimulatory Orphan G Protein-Coupled Receptor GPR84.EBI J Med Chem 60: 3636-3655 (2017) University of Bonn 2D 3D TSV
28406621 65 Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.EBI J Med Chem 60: 3472-3483 (2017) Dart Neuroscience LLC 2D 3D TSV
28406300 3 Synthesis and Characterization of Tetrahydropyran-Based Bacterial Topoisomerase Inhibitors with Antibacterial Activity against Gram-Negative Bacteria.EBI J Med Chem 60: 3776-3794 (2017) Actelion Pharmaceuticals Limited 2D 3D TSV
28406299 46 Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.EBI J Med Chem 60: 3755-3775 (2017) Actelion Pharmaceuticals Ltd. 2D 3D TSV
28406289 4 Phylogenomic Analysis of the Microviridin Biosynthetic Pathway Coupled with Targeted Chemo-Enzymatic Synthesis Yields Potent Protease Inhibitors.BDB ACS Chem Biol 12: 1538-1546 (2017) University of Helsinki 2D 3D TSV
28404526 23 Stereospecific cholinesterase inhibition by O,S-diethylphenylphosphonothioate.EBI Bioorg Med Chem 25: 3053-3058 (2017) University of Missouri St. Louis 2D 3D TSV
28404523 2 Structure, synthesis and biological properties of the pentacyclic guanidinium alkaloids.EBI Bioorg Med Chem 25: 2817-2824 (2017) NC State University 2D 3D TSV
28404375 6 Synthesis and structure-activity relationship study of pyrazolo[3,4-d]pyrimidines as tyrosine kinase RET inhibitors.EBI Bioorg Med Chem Lett 27: 2544-2548 (2017) University of Science and Technology of China 2D 3D TSV
28404374 81 Generation of tricyclic imidazo[1,2-a]pyrazines as novel PI3K inhibitors by application of a conformational restriction strategy.EBI Bioorg Med Chem Lett 27: 2536-2543 (2017) Spanish National Cancer Research Centre (CNIO) 2D 3D TSV
28402630 187 Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.EBI J Med Chem 60: 4002-4022 (2017) Bayer AG 2D 3D TSV
28400239 9 Efficient synthesis of a multi-substituted diphenylmethane skeleton as a steroid mimetic.EBI Bioorg Med Chem Lett 27: 2590-2593 (2017) National Institute of Health Sciences 2D 3D TSV
28400237 19 Cytochrome P450 binding studies of novel tacrine derivatives: Predicting the risk of hepatotoxicity.EBI Bioorg Med Chem Lett 27: 2443-2449 (2017) University of Waterloo 2D 3D TSV
28400234 66 Tricyclic 4,4-dimethyl-3,4-dihydrochromeno[3,4-d]imidazole derivatives as microsomal prostaglandin EEBI Bioorg Med Chem Lett 27: 2594-2601 (2017) Glenmark Pharmaceuticals Limited 2D 3D TSV
28400232 11 Practical application of 3-substituted-2,6-difluoropyridines in drug discovery: Facile synthesis of novel protein kinase C theta inhibitors.EBI Bioorg Med Chem Lett 27: 2497-2501 (2017) Takeda Pharmaceutical Company, Ltd 2D 3D TSV
28400230 8 Investigation of the inhibitory mechanism of apomorphine against MDM2-p53 interaction.EBI Bioorg Med Chem Lett 27: 2571-2574 (2017) Kyoto University 2D 3D TSV
28400084 68 Synthesis and biological evaluation of novel aromatic and heterocyclic bis-sulfonamide Schiff bases as carbonic anhydrase I, II, VII and IX inhibitors.EBI Bioorg Med Chem 25: 3093-3097 (2017) Adiyaman University 2D 3D TSV
28399453 4 Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain.EBI Eur J Med Chem 134: 86-96 (2017) IGBMC (Institute of Genetics and of Molecular and Cellular Biology) 2D 3D TSV
28399451 42 Identification of novel 2-(benzo[d]isoxazol-3-yl)-2-oxo-N-phenylacetohydrazonoyl cyanide analoguesas potent EPAC antagonists.EBI Eur J Med Chem 134: 62-71 (2017) University of Texas Medical Branch 2D 3D TSV
28398755 79 Inhibitors of 15-Prostaglandin Dehydrogenase To Potentiate Tissue Repair.EBI J Med Chem 60: 3979-4001 (2017) UT Southwestern Medical Center 2D 3D TSV
28398044 72 Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.EBI J Med Chem 60: 3383-3404 (2017) GlaxoSmithKline 2D 3D TSV
28395151 21 Discovery and evaluation of the hybrid of bromophenol and saccharide as potent and selective protein tyrosine phosphatase 1B inhibitors.EBI Eur J Med Chem 134: 24-33 (2017) Chinese Academy of Sciences 2D 3D TSV
28395150 30 4-Indolyl-N-hydroxyphenylacrylamides as potent HDAC class I and IIB inhibitors inávitro and inávivo.EBI Eur J Med Chem 134: 13-23 (2017) Taipei Medical University (TMU) 2D 3D TSV
28395140 25 Pyrazolopyrimidines as Potent Stimulators for Transient Receptor Potential Canonical 3/6/7 Channels.EBI J Med Chem 60: 4680-4692 (2017) Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (MOE) and Hubei Provinc 2D 3D TSV
28392277 22 N-(Aroyl)-N-(arylmethyloxy)-?-alanines: Selective inhibitors of aldose reductase.EBI Bioorg Med Chem 25: 3068-3076 (2017) Universit£ di Pisa 2D 3D TSV
28392276 73 Studies of CDK 8/19 inhibitors: Discovery of novel and selective CDK8/19 dual inhibitors and elimination of their CYP3A4 time-dependent inhibition potential.EBI Bioorg Med Chem 25: 3018-3033 (2017) Takeda Pharmaceutical Co., Ltd. 2D 3D TSV
28392275 24 Exploring the influence of indololactone structure on selectivity for binding to the C1 domains of PKC?, PKC?, and RasGRP.EBI Bioorg Med Chem 25: 2971-2980 (2017) National Institute of Industrial Technology 2D 3D TSV
28391133 6 Design, synthesis and biological evaluation of novel hydroxamates and 2-aminobenzamides as potent histone deacetylase inhibitors and antitumor agents.EBI Eur J Med Chem 134: 1-12 (2017) Beijing University of Chemical Technology 2D 3D TSV
28390994 15 Carbohydrazones as new class of carbonic anhydrase inhibitors: Synthesis, kinetics, and ligand docking studies.BDB Bioorg Chem 72: 89-101 (2017) University of Karachi; Government College University Faisalabad 2D 3D TSV
28390993 46 New hybrid molecules combining benzothiophene or benzofuran with rhodanine as dual COX-1/2 and 5-LOX inhibitors: Synthesis, biological evaluation and docking study.BDB Bioorg Chem 72: 102-115 (2017) Alexandria University 2D 3D TSV
28390942 27 Fluorinated tranylcypromine analogues as inhibitors of lysine-specific demethylase 1 (LSD1, KDM1A).EBI Bioorg Med Chem Lett 27: 2099-2101 (2017) University of East Anglia 2D 3D TSV
28390229 14 Discovery of 4-amino-3-arylsulfoquinolines, a novel non-acetylenic chemotype of metabotropic glutamate 5 (mGluEBI Eur J Med Chem 133: 240-254 (2017) Gedeon Richter Plc 2D 3D TSV
28389151 8 A bromopyrrole-containing diterpene alkaloid from the Okinawan marine sponge Agelas nakamurai activates the insulin pathway in Huh-7 human hepatoma cells by inhibiting protein tyrosine phosphatase 1B.EBI Bioorg Med Chem Lett 27: 2207-2209 (2017) Tohoku Medical and Pharmaceutical University 2D 3D TSV
28389149 56 Discovery of selective, orally bioavailable, N-linked arylsulfonamide NaEBI Bioorg Med Chem Lett 27: 2087-2093 (2017) Department of Discovery Chemistry Merck& Co. 2D 3D TSV
28389114 3 Facile access to pseudo-thio-1,2-dimannoside, a new glycomimetic DC-SIGN antagonist.EBI Bioorg Med Chem 25: 5142-5147 (2017) Universita' degli Studi di Milano 2D 3D TSV
28389112 72 Synthesis of new 3-(2-mercapto-4-oxo-4H-quinazolin-3-yl)-benzenesulfonamides with strong inhibition properties against the tumor associated carbonic anhydrases IX and XII.EBI Bioorg Med Chem 25: 2782-2788 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28389110 3 Design, synthesis, and biological activity of novel tetrahydropyrazolopyridone derivatives as FXa inhibitors with potent anticoagulant activity.EBI Bioorg Med Chem 25: 2800-2810 (2017) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
28388521 28 Design, synthesis and biological activity of novel donepezil derivatives bearing N-benzyl pyridinium moiety as potent and dual binding site acetylcholinesterase inhibitors.EBI Eur J Med Chem 133: 184-196 (2017) Shanghai University of Traditional Chinese Medicine 2D 3D TSV
28388054 72 Radiolabeled Dibenzodiazepinone-Type Antagonists Give Evidence of Dualsteric Binding at the MEBI J Med Chem 60: 3314-3334 (2017) University of Regensburg 2D 3D TSV
28387506 3 Interaction of Azole-Based Environmental Pollutants with the Coelomic Hemoglobin from Amphitrite ornata: A Molecular Basis for Toxicity.BDB Biochemistry 56: 2294-2303 (2017) North Carolina State University 2D 3D TSV
28385595 10 C-2 (E)-4-(Styryl)aniline substituted diphenylpyrimidine derivatives (Sty-DPPYs) as specific kinase inhibitors targeting clinical resistance related EGFREBI Bioorg Med Chem 25: 2724-2729 (2017) Dalian Medical University 2D 3D TSV
28385506 4 Divergent synthesis of kinase inhibitor derivatives, leading to discovery of selective Gck inhibitors.EBI Bioorg Med Chem Lett 27: 2144-2147 (2017) Hokkaido University 2D 3D TSV
28385505 26 Novel 2,4-diaminopyrimidines bearing fused tricyclic ring moiety for anaplastic lymphoma kinase (ALK) inhibitor.EBI Bioorg Med Chem Lett 27: 2185-2191 (2017) University of Science& Technology 2D 3D TSV
28385504 52 The discovery of tetrahydropyridine analogs as hNav1.7 selective inhibitors for analgesia.EBI Bioorg Med Chem Lett 27: 2210-2215 (2017) WuXi AppTec (Shanghai) Co., Ltd. 2D 3D TSV
28385503 19 Novel small molecule guanidine Sigma1 inhibitors for advanced prostate cancer.EBI Bioorg Med Chem Lett 27: 2216-2220 (2017) Drexel University College of Medicine 2D 3D TSV
28384549 38 Discovery of novel 7-azaindole derivatives bearing dihydropyridazine moiety as c-Met kinase inhibitors.EBI Eur J Med Chem 133: 97-106 (2017) Jiangxi Science and Technology Normal University 2D 3D TSV
28384485 1 Synthesis and preliminary biological assay of uridine glycoconjugate derivatives containing amide and/or 1,2,3-triazole linkers.BDB Bioorg Chem 72: 80-88 (2017) Silesian University of Technology 2D 3D TSV
28380296 64 NEBI J Med Chem 60: 3422-3437 (2017) Seoul National University 2D 3D TSV
28377059 55 Design, synthesis and optimization of bis-amide derivatives as CSF1R inhibitors.EBI Bioorg Med Chem Lett 27: 2153-2160 (2017) Integral BioSciences Pvt. Ltd 2D 3D TSV
28377055 12 Original endomorphin-1 analogues exhibit good analgesic effects with minimal implications for human sperm motility.EBI Bioorg Med Chem Lett 27: 2119-2123 (2017) The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University 2D 3D TSV
28376306 145 Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.EBI J Med Chem 60: 3438-3450 (2017) AstraZeneca 2D 3D TSV
28376304 26 Origins of PDZ Binding Specificity. A Computational and Experimental Study Using NHERF1 and the Parathyroid Hormone Receptor.BDB Biochemistry 56: 2584-2593 (2017) The University of Queensland 2D 3D TSV
28376302 12 Multimodal Recognition of Diverse Peptides by the C-Terminal SH2 Domain of Phospholipase C-┐1 Protein.BDB Biochemistry 56: 2225-2237 (2017) University of Colorado Boulder 2D 3D TSV
28376298 10 Addressing Structural Flexibility at the A-Ring on Salvinorin A: Discovery of a Potent Kappa-Opioid Agonist with Enhanced Metabolic Stability.EBI J Med Chem 60: 3866-3878 (2017) The University of Kansas 2D 3D TSV
28375629 84 Structure-Based Design of Highly Selective Inhibitors of the CREB Binding Protein Bromodomain.EBI J Med Chem 60: 5349-5363 (2017) Pfizer Inc. 2D 3D TSV
28374589 73 Indazole-6-phenylcyclopropylcarboxylic Acids as Selective GPR120 Agonists with in Vivo Efficacy.EBI J Med Chem 60: 3187-3197 (2017) AstraZeneca 2D 3D TSV
28372911 3 Discovery of novel benzothienoazepine derivatives as potent inhibitors of respiratory syncytial virus.EBI Bioorg Med Chem Lett 27: 2201-2206 (2017) Sygnature Discovery Ltd. 2D 3D TSV
28372909 45 Y-shaped bis-arylethenesulfonic acid esters: Potential potent and membrane permeable protein tyrosine phosphatase 1B inhibitors.EBI Bioorg Med Chem Lett 27: 2166-2170 (2017) Shanghai Jiao Tong University 2D 3D TSV
28371677 38 Design, synthesis and biological evaluation of quinoline derivatives as HDAC class I inhibitors.EBI Eur J Med Chem 133: 11-23 (2017) Shandong University 2D 3D TSV
28371664 15 Synthesis and study of anti-HIV-1 RT activity of 5-benzoyl-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one derivatives.BDB Bioorg Chem 72: 74-79 (2017) Birla Institute of Technology & Science 2D 3D TSV
28371641 32 Recent progress in the identification of selective butyrylcholinesterase inhibitors for Alzheimer's disease.EBI Eur J Med Chem 132: 294-309 (2017) China Pharmaceutical University 2D 3D TSV
28368607 26 Enantiospecific Recognition at the AEBI J Med Chem 60: 3372-3382 (2017) Uppsala University 2D 3D TSV
28368606 5 Anisucoumaramide, a Bioactive Coumarin from Clausena anisum-olens.EBI J Nat Prod 80: 798-804 (2017) Yunnan University 2D 3D TSV
28368585 18 Exploring Derivatives of Quinazoline Alkaloid l-Vasicine as Cap Groups in the Design and Biological Mechanistic Evaluation of Novel Antitumor Histone Deacetylase Inhibitors.EBI J Med Chem 60: 3484-3497 (2017) CSIR-Indian Institute of Integrative Medicine 2D 3D TSV
28368584 16 Use of Molecular Modeling to Design Selective NTS2 Neurotensin Analogues.EBI J Med Chem 60: 3303-3313 (2017) Universit£ Montpellier 2D 3D TSV
28368581 82 Identification of the Clinical Candidate (R)-(1-(4-Fluorophenyl)-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone (CORT125134): A Selective Glucocorticoid Receptor (GR) Antagonist.EBI J Med Chem 60: 3405-3421 (2017) Corcept Therapeutics 2D 3D TSV
28368119 80 Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.EBI J Med Chem 60: 3828-3850 (2017) AbbVie Inc. 2D 3D TSV
28366268 9 Design and synthesis of quinazolinones as EGFR inhibitors to overcome EGFR resistance obstacle.EBI Bioorg Med Chem 25: 2713-2723 (2017) R. C. Patel Institute of Pharmaceutical Education and Research 2D 3D TSV
28363748 8 Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives.EBI Bioorg Med Chem Lett 27: 1897-1901 (2017) Takeda Pharmaceutical Company Ltd 2D 3D TSV
28363444 10 Discovery of a series of 1,3,4-oxadiazole-2(3H)-thione derivatives containing piperazine skeleton as potential FAK inhibitors.EBI Bioorg Med Chem 25: 2593-2600 (2017) Nanjing University 2D 3D TSV
28359792 65 4-Anilino-pyrimidine, novel aldosterone synthase (CYP11B2) inhibitors bearing pyrimidine structures.EBI Bioorg Med Chem Lett 27: 1902-1906 (2017) Daiichi-Sankyo Co., Ltd. 2D 3D TSV
28359790 110 Design, synthesis and optimization of 7-substituted-pyrazolo[4,3-b]pyridine ALK5 (activin receptor-like kinase 5) inhibitors.EBI Bioorg Med Chem Lett 27: 1955-1961 (2017) Takeda California 2D 3D TSV
28359674 1 Design and synthesis of bicyclic acetals as Beta Secretase (BACE1) inhibitors.EBI Bioorg Med Chem 25: 5077-5083 (2017) University of Florence 2D 3D TSV
28358513 44 Discovery of Novel 1,4-Diacylpiperazines as Selective and Cell-Active eIF4A3 Inhibitors.EBI J Med Chem 60: 3335-3351 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28355078 34 Discovery of Novel Indazole Derivatives as Orally Available?EBI J Med Chem 60: 3252-3265 (2017) Asahi Kasei Pharma Corporation 2D 3D TSV
28355052 5 Design, Synthesis, and Experimental Validation of Peptide Ligands Targeting Mycobacterium tuberculosis s Factors.BDB Biochemistry 56: 2209-2218 (2017) Indian Institute of Science 2D 3D TSV
28351607 43 Discovery of a potent inhibitor of MELK that inhibits expression of the anti-apoptotic protein Mcl-1 and TNBC cell growth.EBI Bioorg Med Chem 25: 2609-2616 (2017) The University of Texas at Austin 2D 3D TSV
28351594 24 New potent and selective?v?EBI Bioorg Med Chem Lett 27: 1911-1913 (2017) Jiangnan University 2D 3D TSV
28351592 27 Synthesis and evaluation of sulfonamide derivatives as potent Human Uric Acid Transporter 1 (hURAT1) inhibitors.EBI Bioorg Med Chem Lett 27: 1919-1922 (2017) Chinese Academy of Sciences 2D 3D TSV
28350999 42 Discovery of novel 1,2,3,4-tetrahydrobenzo[4, 5]thieno[2, 3-c]pyridine derivatives as potent and selective CYP17 inhibitors.EBI Eur J Med Chem 132: 157-172 (2017) Fudan University 2D 3D TSV
28347667 35 Discovery of novel BRD4 inhibitors by high-throughput screening, crystallography, and cell-based assays.EBI Bioorg Med Chem Lett 27: 2003-2009 (2017) Nanchang University 2D 3D TSV
28347666 45 Discovery of a series of 8-(1-phenylpyrrolidin-2-yl)-6-carboxamide-2-morpholino-4H-chromen-4-one as PI3K?/? inhibitors for the treatment of PTEN-deficient tumours.EBI Bioorg Med Chem Lett 27: 1949-1954 (2017) AstraZeneca 2D 3D TSV
28347665 4 Discovery of small molecule inhibitors for the snake venom metalloprotease BaP1 using in silico and in vitro tests.EBI Bioorg Med Chem Lett 27: 2018-2022 (2017) UNICAMP 2D 3D TSV
28347633 92 Synthesis and carbonic anhydrase inhibition of a series of SLC-0111 analogs.EBI Bioorg Med Chem 25: 2569-2576 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28347632 18 Do spiroindolines have the potential to replace vesamicol as lead compound for the development of radioligands targeting the vesicular acetylcholine transporter?EBI Bioorg Med Chem 25: 5107-5113 (2017) Helmholtz-Zentrum Dresden-Rossendorf 2D 3D TSV
28346871 9 Synthesis, in vitro evaluation and molecular docking studies of novel amide linked triazolyl glycoconjugates as new inhibitors of a-glucosidase.BDB Bioorg Chem 72: 11-20 (2017) CSIR-Indian Institute of Chemical Biology 2D 3D TSV
28345895 5 Asymmetric Anchoring Is Required for Efficient O-Loop Opening and Closing in Cytosolic Phosphoenolpyruvate Carboxykinase.BDB Biochemistry 56: 2106-2115 (2017) University of Waterloo 2D 3D TSV
28345882 4 Covalent Allosteric Inactivation of Protein Tyrosine Phosphatase 1B (PTP1B) by an Inhibitor-Electrophile Conjugate.BDB Biochemistry 56: 2051-2060 (2017) University of Missouri 2D 3D TSV
28343940 23 Lithocholic Acid Hydroxyamide Destabilizes Cyclin D1 and Induces G0/G1 Arrest by Inhibiting Deubiquitinase USP2a.BDB Cell Chem Biol 24: 458-470 (2017) Jagiellonian University 2D 3D TSV
28343875 58 Discovery and structure-activity relationship studies of N-substituted indole derivatives as novel Mcl-1 inhibitors.EBI Bioorg Med Chem Lett 27: 1943-1948 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28343756 8 Inhibition of Malassezia globosa carbonic anhydrase with phenols.EBI Bioorg Med Chem 25: 2577-2582 (2017) University of Tehran 2D 3D TSV
28342939 12 Recent synthetic and medicinal perspectives of dihydropyrimidinones: A review.EBI Eur J Med Chem 132: 108-134 (2017) Indo-Soviet Friendship College of Pharmacy (ISFCP) 2D 3D TSV
28342692 32 Novel pyrazolo[1,5-a]pyridines as orally active EPEBI Bioorg Med Chem 25: 2635-2642 (2017) Kyorin Pharmaceutical Co., Ltd. 2D 3D TSV
28342691 9 Indenocinnoline derivatives as G-quadruplex binders, topoisomerase II? inhibitors and antiproliferative agents.EBI Bioorg Med Chem 25: 2625-2634 (2017) National and Kapodistrian University of Athens 2D 3D TSV
28341403 57 Thiazolidine derivatives as potent and selective inhibitors of the PIM kinase family.EBI Bioorg Med Chem 25: 2657-2665 (2017) University of Oxford 2D 3D TSV
28341402 13 Inhibitors of protein arginine deiminases and their efficacy in animal models of multiple sclerosis.EBI Bioorg Med Chem 25: 2643-2656 (2017) University Health Network 2D 3D TSV
28340988 9 Rational design, synthesis, and structure-activity relationships of 5-amino-1H-pyrazole-4-carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors.EBI Bioorg Med Chem 25: 67-74 (2017) Advinus Therapeutics Ltd 2D 3D TSV
28340987 10 Discovery of novel curcumin derivatives targeting xanthine oxidase and urate transporter 1 as anti-hyperuricemic agents.EBI Bioorg Med Chem 25: 166-174 (2017) Soochow University 2D 3D TSV
28340913 4 Synthesis, activity and docking studies of phenylpyrimidine-carboxamide Sorafenib derivatives.EBI Bioorg Med Chem 24: 6166-6173 (2016) Jiangxi Science& Technology Normal University 2D 3D TSV
28340413 5 Design, synthesis and biological evaluation of novel coumarin-based benzamides as potent histone deacetylase inhibitors and anticancer agents.EBI Eur J Med Chem 132: 42-62 (2017) Mashhad University of Medical Sciences 2D 3D TSV
28340412 71 Discovery of 2-substituted 1H-benzo[d]immidazole-4-carboxamide derivatives as novel poly(ADP-ribose)polymerase-1 inhibitors with inávivo anti-tumor activity.EBI Eur J Med Chem 132: 26-41 (2017) Chinese Academy of Medical Sciences& Peking Union Medical College 2D 3D TSV
28340404 12 Synthesis, in vitro antiproliferative activity and kinase profile of new benzimidazole and benzotriazole derivatives.BDB Bioorg Chem 72: 1-10 (2017) Warsaw University of Technology 2D 3D TSV
28339216 3 Embarking on a Chemical Space Odyssey.EBI J Med Chem 60: 3591-3593 (2017) University of Leeds 2D 3D TSV
28339215 5 Discovery and Pre-Clinical Characterization of Third-Generation 4-H Heteroaryldihydropyrimidine (HAP) Analogues as Hepatitis B Virus (HBV) Capsid Inhibitors.EBI J Med Chem 60: 3352-3371 (2017) Roche Innovation Center Shanghai 2D 3D TSV
28339199 56 Structure-Based Discovery of New Antagonist and Biased Agonist Chemotypes for the Kappa Opioid Receptor.EBI J Med Chem 60: 3070-3081 (2017) University of Southern California 2D 3D TSV
28339198 102 Discovery of 4-((3'R,4'S,5'R)-6┐-Chloro-4'-(3-chloro-2-fluorophenyl)-1'-ethyl-2┐-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3┐-indoline]-5'-carboxamido)bicyclo[2.2.2]octane-1-carboxylic Acid (AA-115/APG-115): A Potent and Orally Active Murine Double Minute 2 (MDM2) Inhibitor in Clinical DeveEBI J Med Chem 60: 2819-2839 (2017) University of Michigan Comprehensive Cancer Center 2D 3D TSV
28337332 41 BMS-933043, a Selectivea7 nAChR Partial Agonist for the Treatment of Cognitive Deficits Associated with Schizophrenia.EBI ACS Med Chem Lett 8: 366-371 (2017) Bristol-Myers Squibb 2D 3D TSV
28337328 6 Structure-Activity Relationship Study of QL47: A Broad-Spectrum Antiviral Agent.EBI ACS Med Chem Lett 8: 344-349 (2017) Dana-Farber Cancer Institute 2D 3D TSV
28337327 18 Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.EBI ACS Med Chem Lett 8: 338-343 (2017) Novartis Institutes for Biomedical Research 2D 3D TSV
28337326 3 Crystal Structures of ERAP2 Complexed with Inhibitors Reveal Pharmacophore Requirements for Optimizing Inhibitor Potency.EBI ACS Med Chem Lett 8: 333-337 (2017) National Center for Scientific Research Demokritos 2D 3D TSV
28337325 131 Tetrahydroisoquinoline-7-carboxamide Derivatives as New Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.EBI ACS Med Chem Lett 8: 327-332 (2017) Jinan University 2D 3D TSV
28337324 14 Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.EBI ACS Med Chem Lett 8: 321-326 (2017) Global Blood Therapeutics, Inc. 2D 3D TSV
28337323 23 Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.EBI ACS Med Chem Lett 8: 316-320 (2017) Takeda Pharmaceuticals 2D 3D TSV
28337320 21 Discovery and Assessment of Atropisomers of (▒)-Lesinurad.EBI ACS Med Chem Lett 8: 299-303 (2017) WuXi AppTec 2D 3D TSV
28337319 28 Bifunctional Inhibitors as a New Tool To Reduce Cancer Cell Invasion by Impairing MMP-9 Homodimerization.EBI ACS Med Chem Lett 8: 293-298 (2017) Universit£ di Pisa 2D 3D TSV
28337317 30 Structural Requirements of HDAC Inhibitors: SAHA Analogues Modified at the C2 Position Display HDAC6/8 Selectivity.EBI ACS Med Chem Lett 8: 281-286 (2017) Wayne State University 2D 3D TSV
28337316 16 Bicyclic Ketone Sulfonamide Compounds.EBI ACS Med Chem Lett 8: 278-280 (2017) Temple University 2D 3D TSV
28337315 22 Sodium Channel Blockers.EBI ACS Med Chem Lett 8: 275-277 (2017) Temple University 2D 3D TSV
28336409 14 Development and crystallographic evaluation of histone H3 peptide with N-terminal serine substitution as a potent inhibitor of lysine-specific demethylase 1.EBI Bioorg Med Chem 25: 2617-2624 (2017) Nagoya City University 2D 3D TSV
28336407 8 Development of N-hydroxycinnamamide-based HDAC inhibitors with improved HDAC inhibitory activity and in vitro antitumor activity.EBI Bioorg Med Chem 25: 2666-2675 (2017) Shandong University 2D 3D TSV
28336141 53 The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.EBI Bioorg Med Chem Lett 27: 2023-2028 (2017) GlaxoSmithKline 2D 3D TSV
28334643 24 Dual-tail approach to discovery of novel carbonic anhydrase IX inhibitors by simultaneously matching the hydrophobic and hydrophilic halves of the active site.EBI Eur J Med Chem 132: 1-10 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28328206 3 Ligand-Induced Conformational Change of Insulin-Regulated Aminopeptidase: Insights on Catalytic Mechanism and Active Site Plasticity.EBI J Med Chem 60: 2963-2972 (2017) National Center for Scientific Research Demokritos 2D 3D TSV
28325601 3 Design and synthesis of novel 6-aryl substituted 4-anilinequinazoline derivatives as potential PI3K? inhibitors.EBI Bioorg Med Chem Lett 27: 1972-1977 (2017) Xi'an Jiaotong University 2D 3D TSV
28324785 8 (-)-UB006: A new fatty acid synthase inhibitor and cytotoxic agent without anorexic side effects.EBI Eur J Med Chem 131: 207-221 (2017) YachayTech University 2D 3D TSV
28324649 99 Sulfonamides as Selective NaEBI J Med Chem 60: 5990-6017 (2017) Amgen Inc. 2D 3D TSV
28323425 73 Structure-Based Design of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors Based on Paroxetine.EBI J Med Chem 60: 3052-3069 (2017) University of Michigan 2D 3D TSV
28323406 10 Affinity Selection-Mass Spectrometry Identifies a Novel Antibacterial RNA Polymerase Inhibitor.BDB ACS Chem Biol 12: 1346-1352 (2017) Merck & Co., Inc. 2D 3D TSV
28320616 6 High-content screen using zebrafish (Danio rerio) embryos identifies a novel kinase activator and inhibitor.EBI Bioorg Med Chem Lett 27: 2029-2037 (2017) West Virginia University 2D 3D TSV
28320613 19 Synthesis of conformationally restricted 1,3-dioxanes to analyze the bioactive conformation of 1,3-dioxane-based?EBI Bioorg Med Chem 25: 2472-2481 (2017) Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster 2D 3D TSV
28319392 216 Scaffold Repurposing of Nucleosides (Adenosine Receptor Agonists): Enhanced Activity at the Human Dopamine and Norepinephrine Sodium Symporters.EBI J Med Chem 60: 3109-3123 (2017) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
28318946 3 Easy and rapid preparation of benzoylhydrazides and their diazene derivatives as inhibitors of 15-lipoxygenase.EBI Bioorg Med Chem Lett 27: 1649-1653 (2017) Universidad de Chile 2D 3D TSV
28318945 68 Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR?t.EBI Bioorg Med Chem Lett 27: 2047-2057 (2017) Janssen Research and Development 2D 3D TSV
28318942 10 Cyclic mu-opioid receptor ligands containing multiple N-methylated amino acid residues.EBI Bioorg Med Chem Lett 27: 1644-1648 (2017) Medical University of Lodz 2D 3D TSV
28318895 19 Competitive protein tyrosine phosphatase 1B (PTP1B) inhibitors, prenylated caged xanthones from Garcinia hanburyi and their inhibitory mechanism.EBI Bioorg Med Chem 25: 2498-2506 (2017) Gyeongsang National University 2D 3D TSV
28318894 20 Synthesis and human/bacterial carbonic anhydrase inhibition with a series of sulfonamides incorporating phthalimido moieties.EBI Bioorg Med Chem 25: 2524-2529 (2017) Prince Sattam Bin Abdulaziz University 2D 3D TSV
28318893 15 Design and characterization of opioid ligands based on cycle-in-macrocycle scaffold.EBI Bioorg Med Chem 25: 2399-2405 (2017) Medical University of Lodz 2D 3D TSV
28315597 85 Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor.EBI Eur J Med Chem 131: 107-125 (2017) University of Science and Technology of China 2D 3D TSV
28314513 31 Design, synthesis and biological evaluation of 7-methylimidazo[1,5-a]pyrazin-8(7H)-one derivatives as BRD4 inhibitors.EBI Bioorg Med Chem 25: 2482-2490 (2017) China Pharmaceutical University 2D 3D TSV
28314512 33 Modulation of opioid receptor affinity and efficacy via N-substitution of 9?-hydroxy-5-(3-hydroxyphenyl)morphan: Synthesis and computer simulation study.EBI Bioorg Med Chem 25: 2406-2422 (2017) National Institute on Drug Abuse and the National Institute on Alcohol Abuse 2D 3D TSV
28314510 66 t-Butyl pyridine and phenyl C-region analogues of 2-(3-fluoro-4-methylsulfonylaminophenyl)propanamides as potent TRPV1 antagonists.EBI Bioorg Med Chem 25: 2451-2462 (2017) Seoul National University 2D 3D TSV
28314097 8 Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.BDB ACS Chem Biol 12: 1390-1396 (2017) University of Cambridge 2D 3D TSV
28306255 89 Development of Potent and Selective Antagonists for the UTP-Activated P2YEBI J Med Chem 60: 3020-3038 (2017) University of Bonn 2D 3D TSV
28304162 1 Rational Design, Synthesis, and Biological Evaluation of Heterocyclic Quinolones Targeting the Respiratory Chain of Mycobacterium tuberculosis.EBI J Med Chem 60: 3703-3726 (2017) University of Liverpool 2D 3D TSV
28302511 34 Design, synthesis and biological evaluation of multifunctional tacrine-curcumin hybrids as new cholinesterase inhibitors with metal ions-chelating and neuroprotective property.EBI Bioorg Med Chem 25: 2387-2398 (2017) China Pharmaceutical University 2D 3D TSV
28302510 7 Bishomoisoprenoid triazole bisphosphonates as inhibitors of geranylgeranyl diphosphate synthase.EBI Bioorg Med Chem 25: 2437-2444 (2017) University of Iowa 2D 3D TSV
28302507 124 Design and synthesis of selective CDK8/19 dual inhibitors: Discovery of 4,5-dihydrothieno[3',4':3,4]benzo[1,2-d]isothiazole derivatives.EBI Bioorg Med Chem 25: 2336-2350 (2017) Takeda Pharmaceutical Co., Ltd. 2D 3D TSV
28302506 28 Xanthine oxidase inhibitory activity of nicotino/isonicotinohydrazides: A systematic approach from in vitro, in silico to in vivo studies.EBI Bioorg Med Chem 25: 2351-2371 (2017) University of Karachi 2D 3D TSV
28302505 120 Evaluation of selenide, diselenide and selenoheterocycle derivatives as carbonic anhydrase I, II, IV, VII and IX inhibitors.EBI Bioorg Med Chem 25: 2518-2523 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28302400 1 Substrate and inhibitor specificity of kynurenine monooxygenase from Cytophaga hutchinsonii.EBI Bioorg Med Chem Lett 27: 1705-1708 (2017) University of Georgia 2D 3D TSV
28301816 22 MAO enzymes inhibitory activity of new benzimidazole derivatives including hydrazone and propargyl side chains.EBI Eur J Med Chem 131: 92-106 (2017) Anadolu University 2D 3D TSV
28301155 2 Exploration of 2-((Pyridin-4-ylmethyl)amino)nicotinamide Derivatives as Potent Reversal Agents against P-Glycoprotein-Mediated Multidrug Resistance.EBI J Med Chem 60: 2930-2943 (2017) China Pharmaceutical University 2D 3D TSV
28300404 4 Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.EBI J Med Chem 60: 3511-3517 (2017) Janssen R&D LLC 2D 3D TSV
28300398 154 Novel Bivalent Ligands Based on the Sumanirole Pharmacophore Reveal Dopamine DEBI J Med Chem 60: 2890-2907 (2017) National Institute on Drug Abuse-Intramural Research Program 2D 3D TSV
28296398 73 Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERa+ Breast Cancer.EBI J Med Chem 60: 2790-2818 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28291695 36 Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.EBI Bioorg Med Chem Lett 27: 1709-1713 (2017) Takeda California Inc. 2D 3D TSV
28291693 1 Synthesis and evaluation of a ligand targeting the? and? opioid receptors for drug delivery to lung cancer.EBI Bioorg Med Chem Lett 27: 2074-2078 (2017) Purdue University 2D 3D TSV
28291344 56 First Bispecific Inhibitors of the Epidermal Growth Factor Receptor Kinase and the NF-┐B Activity As Novel Anticancer Agents.EBI J Med Chem 60: 2853-2868 (2017) Saarland University 2D 3D TSV
28291340 29 Modulators of Sphingosine-1-phosphate Pathway Biology: Recent Advances of Sphingosine-1-phosphate Receptor 1 (S1PEBI J Med Chem 60: 5267-5289 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28288320 2 Therapeutic potentials of baicalin and its aglycone, baicalein against inflammatory disorders.EBI Eur J Med Chem 131: 68-80 (2017) Tripura University 2D 3D TSV
28288318 66 Coumarin sulfonates: New alkaline phosphatase inhibitors; inávitro and in silico studies.EBI Eur J Med Chem 131: 29-47 (2017) University of Karachi 2D 3D TSV
28288109 58 In silico design of novel probes for the atypical opioid receptor MRGPRX2.BDB Nat Chem Biol 13: 529-536 (2017) University of North Carolina 2D 3D TSV
28287731 150 Positional Scanning Identifies the Molecular Determinants of a High Affinity Multi-Leucine Inhibitor for Furin and PACE4.EBI J Med Chem 60: 2732-2744 (2017) University of Gdansk 2D 3D TSV
28287723 73 Sulfonamides as Selective NaEBI J Med Chem 60: 5969-5989 (2017) Amgen Inc. 2D 3D TSV
28287700 17 Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.BDB ACS Chem Biol 12: 1397-1415 (2017) Philipps-Universitńt Marburg 2D 3D TSV
28287264 38 Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.EBI J Med Chem 60: 2485-2497 (2017) Roche Pharmaceutical Research and Early Development (pRED) 2D 3D TSV
28286211 37 Synthesis, screening and docking of fused pyrano[3,2-d]pyrimidine derivatives as xanthine oxidase inhibitor.EBI Eur J Med Chem 131: 14-28 (2017) Guru Nanak Dev University 2D 3D TSV
28285924 25 Enhancing polo-like kinase 1 selectivity of polo-box domain-binding peptides.EBI Bioorg Med Chem 25: 5041-5049 (2017) National Cancer Institute 2D 3D TSV
28285923 1 Design, synthesis and structure-activity relationship studies of novel free fatty acid receptor 1 agonists bearing amide linker.EBI Bioorg Med Chem 25: 2445-2450 (2017) China Pharmaceutical University 2D 3D TSV
28285911 32 Evaluation of anti-diabetic effect and gall bladder function with 2-thio-5-thiomethyl substituted imidazoles as TGR5 receptor agonists.EBI Bioorg Med Chem Lett 27: 1760-1764 (2017) Janssen Research& Development, LLC 2D 3D TSV
28284871 50 Pharmacological evaluation of novel (6-aminopyridin-3-yl)(4-(pyridin-2-yl)piperazin-1-yl) methanone derivatives as TRPV4 antagonists for the treatment of pain.EBI Bioorg Med Chem 25: 2177-2190 (2017) Shionogi& Co., Ltd 2D 3D TSV
28284867 26 Role of the sugar moiety on the opioid receptor binding and conformation of a series of enkephalin neoglycopeptides.EBI Bioorg Med Chem 25: 2260-2265 (2017) Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC) 2D 3D TSV
28284862 8 Investigation on cellular uptake and pharmacodynamics of DOCK2-inhibitory peptides conjugated with cell-penetrating peptides.EBI Bioorg Med Chem 25: 2148-2155 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28284861 27 Biological evaluation of pyridone alkaloids on the endocannabinoid system.EBI Bioorg Med Chem 25: 6102-6114 (2017) University of Bern 2D 3D TSV
28284809 7 Discovery of orally active hepatoselective glucokinase activators for treatment of Type II Diabetes Mellitus.EBI Bioorg Med Chem Lett 27: 2063-2068 (2017) Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com. 2D 3D TSV
28284808 7 Synthesis of novel 1,2,4-triazine scaffold as FAK inhibitors with antitumor activity.EBI Bioorg Med Chem Lett 27: 1727-1730 (2017) Universit£ Paris Descartes 2D 3D TSV
28284805 10 Novel 2-phenyl-4,5,6,7-tetrahydro[b]benzothiophene analogues as selective COX-2 inhibitors: Design, synthesis, anti-inflammatory evaluation, and molecular docking studies.EBI Bioorg Med Chem Lett 27: 1721-1726 (2017) Institute of Chemical Technology 2D 3D TSV
28284804 56 Novel, highly potent systemic glucokinase activators for the treatment of Type 2 Diabetes Mellitus.EBI Bioorg Med Chem Lett 27: 2069-2073 (2017) Merck& Co., Inc. 2D 3D TSV
28284095 28 Development of 2, 4-diaminoquinazoline derivatives as potent PAK4 inhibitors by the core refinement strategy.EBI Eur J Med Chem 131: 1-13 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28283335 34 Discovery of selective ATP-competitive eIF4A3 inhibitors.EBI Bioorg Med Chem 25: 2200-2209 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28282613 21 Design, synthesis and evaluation of novel feruloyl-donepezil hybrids as potential multitarget drugs for the treatment of Alzheimer's disease.EBI Eur J Med Chem 130: 440-457 (2017) Federal University of Alfenas 2D 3D TSV
28282122 9 Discovery of (R)-1-(3-(4-Amino-3-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (CHMFL-EGFR-202) as a Novel Irreversible EGFR Mutant Kinase Inhibitor with a Distinct Binding Mode.EBI J Med Chem 60: 2944-2962 (2017) High Magnetic Field Laboratory 2D 3D TSV
28280261 84 Non-kinase targets of protein kinase inhibitors.EBI Nat Rev Drug Discov 16: 424-440 (2017) The University of Sydney 2D 3D TSV
28279849 38 Discovery and pharmacological evaluation of a novel series of adamantyl cyanoguanidines as P2XEBI Eur J Med Chem 130: 433-439 (2017) The University of Sydney 2D 3D TSV
28279847 40 Discovery of novel furanone derivatives as potent Cdc7 kinase inhibitors.EBI Eur J Med Chem 130: 406-418 (2017) Carna Biosciences, Inc. 2D 3D TSV
28279846 36 Design, synthesis, and biological evaluation of novel 4-anilinoquinazoline derivatives bearing amino acid moiety as potential EGFR kinase inhibitors.EBI Eur J Med Chem 130: 393-405 (2017) Xuzhou Medical University 2D 3D TSV
28279845 54 Design, synthesis and evaluation of novel ferulic acid-O-alkylamine derivatives as potential multifunctional agents for the treatment of Alzheimer's disease.EBI Eur J Med Chem 130: 379-392 (2017) Nanyang Normal University 2D 3D TSV
28279561 26 Green synthesis of novel spiro-indenoquinoxaline derivatives and their cholinesterases inhibition activity.EBI Bioorg Med Chem 25: 2057-2064 (2017) Persian Gulf University 2D 3D TSV
28279560 17 Identification of a novel hormone sensitive lipase inhibitor with a reduced potential of reactive metabolites formation.EBI Bioorg Med Chem 25: 2234-2243 (2017) Daiichi Sankyo Co., Ltd. 2D 3D TSV
28279529 8 Soluble epoxide hydrolase inhibitors of indolinone alkaloids and phenolic derivatives from Cimicifuga dahurica (Turcz.) Maxim.EBI Bioorg Med Chem Lett 27: 1874-1879 (2017) Chungnam National University 2D 3D TSV
28277663 12 Development of Fluorinated Analogues of Perhexiline with Improved Pharmacokinetic Properties and Retained Efficacy.EBI J Med Chem 60: 2780-2789 (2017) University of Aberdeen 2D 3D TSV
28277660 30 Discovery of Potent and Orally Bioavailable GPR40 Full Agonists Bearing Thiophen-2-ylpropanoic Acid Scaffold.EBI J Med Chem 60: 2697-2717 (2017) Shanghai Institute of Materia Medica 2D 3D TSV
28277280 43 Bortezomib inhibits mammalian carbonic anhydrases.EBI Bioorg Med Chem 25: 5064-5067 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28274674 93 Design, synthesis and in vitro activity of 1,4-disubstituted piperazines and piperidines as triple reuptake inhibitors.EBI Bioorg Med Chem 25: 2266-2276 (2017) Chonnam National University 2D 3D TSV
28274673 33 Oligo-aspartic acid conjugates with benzo[c][2,6]naphthyridine-8-carboxylic acid scaffold as picomolar inhibitors of CK2.EBI Bioorg Med Chem 25: 2277-2284 (2017) University of Tartu 2D 3D TSV
28274635 381 Identification of novel TACE inhibitors compatible with topical application.EBI Bioorg Med Chem Lett 27: 1848-1853 (2017) Nestl� Skin Health R&D 2D 3D TSV
28274633 2 Discovery of a 2'-fluoro-2'-C-methyl C-nucleotide HCV polymerase inhibitor and a phosphoramidate prodrug with favorable properties.EBI Bioorg Med Chem Lett 27: 1840-1847 (2017) Gilead Sciences 2D 3D TSV
28274629 76 Effects of 6-paradol, an unsaturated ketone from gingers, on cytochrome P450-mediated drug metabolism.EBI Bioorg Med Chem Lett 27: 1826-1830 (2017) Hanyang University 2D 3D TSV
28273563 59 Discovery of highly selective and potent monoamine oxidase B inhibitors: Contribution of additional phenyl rings introduced intoá2-aryl-1,3,4-oxadiazin-5(6H)-one.EBI Eur J Med Chem 130: 365-378 (2017) Seoul National University 2D 3D TSV
28272885 126 Lead Development of Thiazolylsulfonamides with Carbonic Anhydrase Inhibitory Action.EBI J Med Chem 60: 3154-3164 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28268139 25 Discovery of new Syk inhibitors through structure-based virtual screening.EBI Bioorg Med Chem Lett 27: 1776-1779 (2017) Second Military Medical University 2D 3D TSV
28268138 5 Chemical and bioactivity of flavanones obtained from roots of Dalea pazensis Rusby.EBI Bioorg Med Chem Lett 27: 1789-1794 (2017) Universidad Nacional de C£rdoba 2D 3D TSV
28268136 130 Methylpyrrole inhibitors of BET bromodomains.EBI Bioorg Med Chem Lett 27: 2225-2233 (2017) AbbVie Inc. 2D 3D TSV
28267984 35 Pyridoxine-resveratrol hybrids Mannich base derivatives as novel dual inhibitors of AChE and MAO-B with antioxidant and metal-chelating properties for the treatment of Alzheimer's disease.BDB Bioorg Chem 71: 305-314 (2017) Sichuan University 2D 3D TSV
28266845 16 Synthesis, Antiviral Potency, in Vitro ADMET, and X-ray Structure of Potent CD4 Mimics as Entry Inhibitors That Target the Phe43 Cavity of HIV-1 gp120.EBI J Med Chem 60: 3124-3153 (2017) Lindsey F. Kimball Research Institute 2D 3D TSV
28266777 4 Exploiting sp(2) -Hybridisation in the Development of Potent 1,5-a-l-Arabinanase Inhibitors.BDB Chembiochem 18: 974-978 (2017) University of Western Australia 2D 3D TSV
28262558 62 Potent and Selective KDM5 Inhibitor Stops Cellular Demethylation of H3K4me3 at Transcription Start Sites and Proliferation of MM1S Myeloma Cells.BDB Cell Chem Biol 24: 371-380 (2017) University of Oxford 2D 3D TSV
28262556 7 Rapid Discovery of Potent and Selective Glycosidase-Inhibiting De Novo Peptides.BDB Cell Chem Biol 24: 381-390 (2017) The University of Tokyo 2D 3D TSV
28259841 9 Enhancing activity and selectivity in a series of pyrrol-1-yl-1-hydroxypyrazole-based aldose reductase inhibitors: The case of trifluoroacetylation.EBI Eur J Med Chem 130: 328-335 (2017) Aristotle University of Thessaloniki 2D 3D TSV
28259840 83 Quinazoline derivatives as selective CYP1B1 inhibitors.EBI Eur J Med Chem 130: 320-327 (2017) Birla Institute of Technology 2D 3D TSV
28259626 90 Perfluorinated hydroxamic acids are potent and selective inhibitors of HDAC-like enzymes from Pseudomonas aeruginosa.EBI Bioorg Med Chem Lett 27: 1508-1512 (2017) University of Applied Sciences Darmstadt 2D 3D TSV
28259529 31 Novel pyrrolopyrimidines as Mps1/TTK kinase inhibitors for breast cancer.EBI Bioorg Med Chem 25: 2156-2166 (2017) The Ohio State University 2D 3D TSV
28259528 177 Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy.EBI Bioorg Med Chem 25: 2105-2132 (2017) Washington University School of Medicine 2D 3D TSV
28259376 11 Green synthesis, inhibition studies of yeast a-glucosidase and molecular docking of pyrazolylpyridazine amines.BDB Bioorg Chem 71: 170-180 (2017) University of the Punjab 2D 3D TSV
28258797 32 Synthesis and evaluation of 5-(arylthio)-9H-pyrimido[4,5-b]indole-2,4-diamines as receptor tyrosine kinase and thymidylate synthase inhibitors and as antitumor agents.EBI Bioorg Med Chem Lett 27: 1602-1607 (2017) Duquesne University 2D 3D TSV
28257199 40 Design of Potent mRNA Decapping Scavenger Enzyme (DcpS) Inhibitors with Improved Physicochemical Properties To Investigate the Mechanism of Therapeutic Benefit in Spinal Muscular Atrophy (SMA).EBI J Med Chem 60: 3094-3108 (2017) Pfizer Inc. 2D 3D TSV
28256371 83 Synthesis of bulky-tailed sulfonamides incorporating pyrido[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-1(5H)-yl) moieties and evaluation of their carbonic anhydrases I, II, IV and IX inhibitory effects.EBI Bioorg Med Chem 25: 2210-2217 (2017) University of Wollongong 2D 3D TSV
28254487 15 Synthesis and biological evaluation of C-3 aliphatic coumarins as vitamin K antagonists.EBI Bioorg Med Chem Lett 27: 1598-1601 (2017) Universit£ Claude Bernard Lyon 1 2D 3D TSV
28254486 56 SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.EBI Bioorg Med Chem Lett 27: 1576-1583 (2017) AbbVie Inc. 2D 3D TSV
28254377 3 Impact of androstane A- and D-ring inversion on 17▀-hydroxysteroid dehydrogenase type 3 inhibitory activity, androgenic effect and metabolic stability.EBI Bioorg Med Chem 25: 2065-2073 (2017) CHU de Qu£bec - Research Center 2D 3D TSV
28254166 81 Discovery of novel BTK inhibitors with carboxylic acids.EBI Bioorg Med Chem Lett 27: 1471-1477 (2017) Merck & Co Inc 2D 3D TSV
28253618 104 Discovery of Benzenesulfonamides with Potent Human Carbonic Anhydrase Inhibitory and Effective Anticonvulsant Action: Design, Synthesis, and Pharmacological Assessment.EBI J Med Chem 60: 2456-2469 (2017) University of Delhi 2D 3D TSV
28253432 3 Spectroscopic and Computational Investigations of Ligand Binding to IspH: Discovery of Non-diphosphate Inhibitors.BDB Chembiochem 18: 914-920 (2017) University of Illinois 2D 3D TSV
28252961 13 Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery.EBI J Med Chem 60: 5235-5266 (2017) Goethe-University Frankfurt 2D 3D TSV
28252959 116 Microscale High-Throughput Experimentation as an Enabling Technology in Drug Discovery: Application in the Discovery of (Piperidinyl)pyridinyl-1H-benzimidazole Diacylglycerol Acyltransferase 1 Inhibitors.EBI J Med Chem 60: 3594-3605 (2017) Merck& Co., Inc. 2D 3D TSV
28249207 78 Discovery of benzofuran-3(2H)-one derivatives as novel DRAK2 inhibitors that protect islet?-cells from apoptosis.EBI Eur J Med Chem 130: 195-208 (2017) East China Normal University 2D 3D TSV
28248104 385 Discovery of G Protein-Biased Dopaminergics with a Pyrazolo[1,5-a]pyridine Substructure.EBI J Med Chem 60: 2908-2929 (2017) Friedrich-Alexander University Erlangen-N£rnberg 2D 3D TSV
28246042 2 Discovery of substituted oxadiazoles as a novel scaffold for DNA gyrase inhibitors.EBI Eur J Med Chem 130: 171-184 (2017) University of Ljubljana 2D 3D TSV
28246041 13 Design, synthesis, biological evaluation, molecular docking and QSAR studies of 2,4-dimethylacridones as anticancer agents.EBI Eur J Med Chem 130: 154-170 (2017) SVKM's Dr. Bhanuben Nanavati College of Pharmacy 2D 3D TSV
28245905 70 Synthesis of readily available fluorophenylalanine derivatives and investigation of their biological activity.BDB Bioorg Chem 71: 244-256 (2017) Charles University 2D 3D TSV
28245354 5 Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.EBI J Med Chem 60: 2983-2992 (2017) Merck& Co. 2D 3D TSV
28245116 2 Discovery of an Orally Selective Inhibitor of Signal Transducer and Activator of Transcription 3 Using Advanced Multiple Ligand Simultaneous Docking.EBI J Med Chem 60: 2718-2731 (2017) The Ohio State University 2D 3D TSV
28244987 10 Capzimin is a potent and specific inhibitor of proteasome isopeptidase Rpn11.BDB Nat Chem Biol 13: 486-493 (2017) California Institute of Technology 2D 3D TSV
28244748 119 The 2014 Philip S. Portoghese Medicinal Chemistry Lectureship: The"Phenylalkylaminome" with a Focus on Selected Drugs of Abuse.EBI J Med Chem 60: 2605-2628 (2017) Virginia Commonwealth University 2D 3D TSV
28242553 36 Design, synthesis and evaluation of derivatives based on pyrimidine scaffold as potent Pan-Raf inhibitors to overcome resistance.EBI Eur J Med Chem 130: 86-106 (2017) China Pharmaceutical University 2D 3D TSV
28242552 30 Enzymatic and solid-phase synthesis of new donepezil-based L- and d-glutamic acid derivatives and their pharmacological evaluation in models related to Alzheimer's disease and cerebral ischemia.EBI Eur J Med Chem 130: 60-72 (2017) Instituto de Qu£mica M£dica 2D 3D TSV
28242549 86 Design, synthesis and evaluation of 2-arylethenyl-N-methylquinolinium derivatives as effective multifunctional agents for Alzheimer's disease treatment.EBI Eur J Med Chem 130: 139-153 (2017) Sun Yat-sen University 2D 3D TSV
28242547 2 Vicinal diaryl azole-based urea derivatives as potential cholesterol lowering agents acting through inhibition of SOAT enzymes.EBI Eur J Med Chem 130: 107-123 (2017) The Maharaja Sayajirao University of Baroda 2D 3D TSV
28242276 45 Synthesis of dihydroimidazole tethered imidazolinethiones and their activity as novel antagonists of the nuclear retinoic acid receptor-related orphan receptors (RORs).EBI Bioorg Med Chem Lett 27: 1608-1610 (2017) Torrey Pines Institute for Molecular Studies 2D 3D TSV
28240897 12 Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity.EBI J Med Chem 60: 2344-2360 (2017) University of Bayreuth 2D 3D TSV
28240894 43 Evaluation of Dual 5-Lipoxygenase/Microsomal Prostaglandin E2 Synthase-1 Inhibitory Effect of Natural and Synthetic Acronychia-Type Isoprenylated Acetophenones.EBI J Nat Prod 80: 699-706 (2017) University of Athens 2D 3D TSV
28238723 39 Non-steroidal Anti-inflammatory Drugs Are Caspase Inhibitors.BDB Cell Chem Biol 24: 281-292 (2017) University of Colorado 2D 3D TSV
28238614 6 Synthesis and in vitro biological evaluation of novel quinazoline derivatives.EBI Bioorg Med Chem Lett 27: 1584-1587 (2017) Key Laboratory of the Ministry of Education for Medicinal Resources and Natural Pharmaceutical Chemistry 2D 3D TSV
28238512 54 Design and synthesis of novel, potent and selective hypoxanthine analogs as adenosine AEBI Bioorg Med Chem 25: 1963-1975 (2017) Advinus Therapeutics Ltd. 2D 3D TSV
28238511 36 Comparison of the anion inhibition profiles of the▀- and┐-carbonic anhydrases from the pathogenic bacterium Burkholderia pseudomallei.EBI Bioorg Med Chem 25: 2010-2015 (2017) Istituto di Bioscienze e Biorisorse, CNR 2D 3D TSV
28237793 27 Design, synthesis and biological evaluation of aminobenzyloxyarylamide derivatives as selective? opioid receptor antagonists.EBI Eur J Med Chem 130: 15-25 (2017) China Pharmaceutical University 2D 3D TSV
28237763 43 Continued optimization of the MEBI Bioorg Med Chem Lett 27: 1356-1359 (2017) Vanderbilt University School of Medicine 2D 3D TSV
28237559 65 Multifunctional thioxanthone derivatives with acetylcholinesterase, monoamine oxidases and▀-amyloid aggregation inhibitory activities as potential agents against Alzheimer's disease.EBI Bioorg Med Chem 25: 1997-2009 (2017) Sichuan University 2D 3D TSV
28237554 1 Synthesis and pharmacological evaluation of pyrazolo[1,5-a]pyrimidin-7(4H)-one derivatives as potential GABAEBI Bioorg Med Chem 25: 1901-1906 (2017) Universit£ di Firenze 2D 3D TSV
28237553 76 Human carbonic anhydrase inhibitory profile of mono- and bis-sulfonamides synthesized via a direct sulfochlorination of 3- and 4-(hetero)arylisoxazol-5-amine scaffolds.EBI Bioorg Med Chem 25: 1914-1925 (2017) Saint Petersburg State University 2D 3D TSV
28236593 6 Kinase-independent phosphoramidate S1PEBI Bioorg Med Chem Lett 27: 1371-1378 (2017) Cardiff University 2D 3D TSV
28236592 13 Novel conjugates of endoperoxide and 4-anilinoquinazoline as potential anticancer agents.EBI Bioorg Med Chem Lett 27: 1341-1345 (2017) Soochow University 2D 3D TSV
28236510 55 A strategy for dual inhibition of the proteasome and fatty acid synthase with belactosin C-orlistat hybrids.EBI Bioorg Med Chem 25: 2901-2916 (2017) Baylor University 2D 3D TSV
28236449 12 Synthesis, molecular docking and biological evaluation of some newer 2-substituted-4-(benzo[d][1,3]dioxol-5-yl)-6-phenylpyridazin-3(2H)-ones as potential anti-inflammatory and analgesic agents.BDB Bioorg Chem 71: 201-210 (2017) Panjab University 2D 3D TSV
28235703 13 Synthesis and biological evaluations of chalcones, flavones and chromenes as farnesoid x receptor (FXR) antagonists.EBI Eur J Med Chem 129: 303-309 (2017) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
28235702 13 Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds.EBI Eur J Med Chem 129: 287-302 (2017) University of Torino 2D 3D TSV
28235701 10 Design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine derivatives as mTOR inhibitors.EBI Eur J Med Chem 129: 135-150 (2017) Peking University 2D 3D TSV
28234467 108 Development of New Benzenesulfonamides As Potent and Selective NaEBI J Med Chem 60: 2513-2525 (2017) Bristol-Myers Squibb 2D 3D TSV
28234463 56 Discovery of Potent Human Glutaminyl Cyclase Inhibitors as Anti-Alzheimer's Agents Based on Rational Design.EBI J Med Chem 60: 2573-2590 (2017) Seoul National University 2D 3D TSV
28233679 2 Synthesis and biological evaluation of novel N3-substituted dihydropyrimidine derivatives as T-type calcium channel blockers and their efficacy as analgesics in mouse models of inflammatory pain.EBI Bioorg Med Chem 25: 1926-1938 (2017) South Dakota State University 2D 3D TSV
28233676 35 Design, synthesis and preliminary biological evaluation of indole-3-carboxylic acid-based skeleton of Bcl-2/Mcl-1 dual inhibitors.EBI Bioorg Med Chem 25: 1939-1948 (2017) Shandong University 2D 3D TSV
28231524 6 Discovery of novel CDK8 inhibitors using multiple crystal structures in docking-based virtual screening.EBI Eur J Med Chem 129: 275-286 (2017) West China Hospital of Sichuan University 2D 3D TSV
28231522 8 Novel 2,3-disubstituted quinazoline-4(3H)-one molecules derived from amino acid linked sulphonamide as a potent malarial antifolates for DHFR inhibition.EBI Eur J Med Chem 129: 251-265 (2017) Affiliated to Sardar Patel University 2D 3D TSV
28231433 101 Discovery of a Potent and Selective Sphingosine Kinase 1 Inhibitor through the Molecular Combination of Chemotype-Distinct Screening Hits.EBI J Med Chem 60: 2562-2572 (2017) Pfizer Inc. 2D 3D TSV
28230989 63 Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors.EBI J Med Chem 60: 2227-2244 (2017) East China University of Science and Technology 2D 3D TSV
28230986 7 Design, Synthesis, and Evaluation of a Novel Series of Oxadiazine Gamma Secretase Modulators for Familial Alzheimer's Disease.EBI J Med Chem 60: 2383-2400 (2017) FORUM Pharmaceuticals 2D 3D TSV
28230985 29 Discovery of Competitive and Noncompetitive Ligands of the Organic Cation Transporter 1 (OCT1; SLC22A1).EBI J Med Chem 60: 2685-2696 (2017) University of California 2D 3D TSV
28230981 37 High-Potency Phenylquinoxalinone Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Activators.EBI J Med Chem 60: 2401-2410 (2017) University of California 2D 3D TSV
28228366 2 Leupeptazin, a highly modified tripeptide isolated from cultures of a Streptomyces sp. inhibits cathepsin K.EBI Bioorg Med Chem Lett 27: 1397-1400 (2017) University of British Columbia 2D 3D TSV
28225601 23 Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.BDB Biochemistry 56: 1865-1878 (2017) Stony Brook University 2D 3D TSV
28225274 15 A Rational Design of a Selective Inhibitor for Kv1.1 Channels Prevalent in Demyelinated Nerves That Improves Their Impaired Axonal Conduction.EBI J Med Chem 60: 2245-2256 (2017) Dublin Institute of Technology 2D 3D TSV
28225269 51 Indazole-Based Covalent Inhibitors To Target Drug-Resistant Epidermal Growth Factor Receptor.EBI J Med Chem 60: 2361-2372 (2017) TU Dortmund University 2D 3D TSV
28222316 165 Discovery and characterization of novel CYP1B1 inhibitors based on heterocyclic chalcones: Overcoming cisplatin resistance in CYP1B1-overexpressing lines.EBI Eur J Med Chem 129: 159-174 (2017) De Montfort University 2D 3D TSV
28222314 3 Systematic variation of the benzenesulfonamide part of the GluN2A selective NMDA receptor antagonist TCN-201.EBI Eur J Med Chem 129: 124-134 (2017) University of M£nster 2D 3D TSV
28222243 5 Studies of the Binding of Modest Modulators of the Human Enzyme, Sirtuin 6, by STD NMR.BDB Chembiochem 18: 931-940 (2017) University at Albany 2D 3D TSV
28221775 5 Electrostatic Interactions as Mediators in the Allosteric Activation of Protein Kinase A RIa.BDB Biochemistry 56: 1536-1545 (2017) University of California, San Diego 2D 3D TSV
28219045 58 Modulating the selectivity of matriptase-2 inhibitors with unnatural amino acids.EBI Eur J Med Chem 129: 110-123 (2017) Universit£ de Sherbrooke 2D 3D TSV
28219011 59 Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.EBI J Med Chem 60: 2439-2455 (2017) Indiana University School of Medicine 2D 3D TSV
28218845 15 Phosphinophosphonates and Their Tris-pivaloyloxymethyl Prodrugs Reveal a Negatively Cooperative Butyrophilin Activation Mechanism.EBI J Med Chem 60: 2373-2382 (2017) University of Iowa 2D 3D TSV
28218840 38 Drug Repurposing of Histone Deacetylase Inhibitors That Alleviate Neutrophilic Inflammation in Acute Lung Injury and Idiopathic Pulmonary Fibrosis via Inhibiting Leukotriene A4 Hydrolase and Blocking LTB4 Biosynthesis.EBI J Med Chem 60: 1817-1828 (2017) East China University of Science and Technology 2D 3D TSV
28218838 69 Design and Synthesis of Enantiomerically Pure Decahydroquinoxalines as Potent and Selective┐-Opioid Receptor Agonists with Anti-Inflammatory Activity in Vivo.EBI J Med Chem 60: 2526-2551 (2017) Dr. August Wolff GmbH& Co. KG Arzneimittel 2D 3D TSV
28216405 31 Design, synthesis and biological evaluation of nonsecosteroidal vitamin DEBI Bioorg Med Chem Lett 27: 1428-1436 (2017) China Pharmaceutical University 2D 3D TSV
28216404 60 Discovery of novel substituted octahydropyrrolo[3,4-c]pyrroles as dual orexin receptor antagonists for insomnia treatment.EBI Bioorg Med Chem Lett 27: 1458-1462 (2017) WuXi AppTec (Shanghai) Co. Ltd. 2D 3D TSV
28216403 108 Investigation of orexin-2 selective receptor antagonists: Structural modifications resulting in dual orexin receptor antagonists.EBI Bioorg Med Chem Lett 27: 1364-1370 (2017) Merck& Co. 2D 3D TSV
28215783 7 Synthesis and biological evaluation of potential inhibitors of the cysteine proteases cruzain and rhodesain designed by molecular simplification.EBI Bioorg Med Chem 25: 1889-1900 (2017) Universidade Federal de Minas Gerais 2D 3D TSV
28215601 21 Design and synthesis of quinazoline-3,4-(4H)-diamine endowed with thiazoline moiety as new class for DPP-4 and DPPH inhibitor.BDB Bioorg Chem 71: 181-191 (2017) Jamia Hamdard (Hamdard University) 2D 3D TSV
28214631 28 Discovery of quinone-directed antitumor agents selectively bioactivated by NQO1 over CPR with improved safety profile.EBI Eur J Med Chem 129: 27-40 (2017) China Pharmaceutical University 2D 3D TSV
28214075 30 Asymmetric total synthesis of tetrahydroprotoberberine derivatives and evaluation of their binding affinities at dopamine receptors.EBI Bioorg Med Chem Lett 27: 1437-1440 (2017) Harvard Medical School 2D 3D TSV
28213282 57 Design, synthesis and biological evaluation of thienopyrimidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors.EBI Eur J Med Chem 128: 293-299 (2017) Chinese Academy of Sciences 2D 3D TSV
28212021 111 Discovery and Development of 1-[(2-Bromophenyl)sulfonyl]-5-methoxy-3-[(4-methyl-1-piperazinyl)methyl]-1H-indole Dimesylate Monohydrate (SUVN-502): A Novel, Potent, Selective and Orally Active Serotonin 6 (5-HTEBI J Med Chem 60: 1843-1859 (2017) Suven Life Sciences Ltd 2D 3D TSV
28212015 51 Discovery and Preclinical Characterization of 3-((4-(4-Chlorophenyl)-7-fluoroquinoline-3-yl)sulfonyl)benzonitrile, a Novel Non-acetylenic Metabotropic Glutamate Receptor 5 (mGluR5) Negative Allosteric Modulator for Psychiatric Indications.EBI J Med Chem 60: 2470-2484 (2017) Gedeon Richter Plc 2D 3D TSV
28209465 124 Identification of highly potent and selective PI3K? inhibitors.EBI Bioorg Med Chem Lett 27: 2849-2853 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28209257 23 Synthesis and evaluation of N-(benzofuran-5-yl)aromaticsulfonamide derivatives as novel HIF-1 inhibitors that possess anti-angiogenic potential.EBI Bioorg Med Chem 25: 1737-1746 (2017) China Pharmaceutical University 2D 3D TSV
28208018 26 Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase.EBI J Med Chem 60: 2119-2134 (2017) McGill University 2D 3D TSV
28206758 76 Structural Optimization and Pharmacological Evaluation of Inhibitors Targeting Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases (DYRK) and CDC-like kinases (CLK) in Glioblastoma.EBI J Med Chem 60: 2052-2070 (2017) QIMR Berghofer Medical Research Institute 2D 3D TSV
28202316 3 An epigenetic modifier induces production of (10'S)-verruculide B, an inhibitor of protein tyrosine phosphatases by Phoma sp. nov. LG0217, a fungal endophyte of Parkinsonia microphylla.EBI Bioorg Med Chem 25: 1860-1866 (2017) University of Arizona 2D 3D TSV
28199108 106 Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.EBI J Med Chem 60: 2271-2286 (2017) Vernalis (R&D) Ltd. 2D 3D TSV
28197316 54 Design and Synthesis of Novel, Selective GPR40 AgoPAMs.EBI ACS Med Chem Lett 8: 221-226 (2017) Merck Research Laboratories 2D 3D TSV
28197315 10 Affinity-Based Selectivity Profiling of an In-Class Selective Competitive Inhibitor of Acyl Protein Thioesterase 2.EBI ACS Med Chem Lett 8: 215-220 (2017) University of Michigan 2D 3D TSV
28197313 17 From Dynamic Combinatorial Chemistry toEBI ACS Med Chem Lett 8: 206-210 (2017) Universit£ Libre de Bruxelles (ULB) 2D 3D TSV
28197309 40 Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors.EBI ACS Med Chem Lett 8: 185-190 (2017) Global Blood Therapeutics 2D 3D TSV
28196708 26 Design, synthesis and biological evaluation of 2,4-disubstituted oxazole derivatives as potential PDE4 inhibitors.EBI Bioorg Med Chem 25: 1852-1859 (2017) South China Agricultural University 2D 3D TSV
28196613 34 Potent and Selective EphA4 Agonists for the Treatment of ALS.BDB Cell Chem Biol 24: 293-305 (2017) Sanford-Burnham-Prebys Medical Discovery Institute 2D 3D TSV
28196602 16 Novel N-hydroxybenzamides incorporating 2-oxoindoline with unexpected potent histone deacetylase inhibitory effects and antitumor cytotoxicity.BDB Bioorg Chem 71: 160-169 (2017) Hanoi University of Pharmacy 2D 3D TSV
28195723 94 Drug Discovery Targeting Bromodomain-Containing Protein 4.EBI J Med Chem 60: 4533-4558 (2017) University of Texas Medical Branch 2D 3D TSV
28195704 47 Highly Potent Cell-Permeable and Impermeable NanoLuc Luciferase Inhibitors.BDB ACS Chem Biol 12: 1028-1037 (2017) Promega Biosciences LLC 2D 3D TSV
28192710 9 Rational design of reversible inhibitors for trehalose 6-phosphate phosphatases.EBI Eur J Med Chem 128: 274-286 (2017) University of New Mexico 2D 3D TSV
28191850 164 Discovery of an Inhibitor of the Proteasome Subunit Rpn11.EBI J Med Chem 60: 1343-1361 (2017) University of California San Diego 2D 3D TSV
28190654 24 Discovery and optimization of benzimidazole derivatives as a novel chemotype of farnesoid X receptor (FXR) antagonists.EBI Bioorg Med Chem 25: 1787-1794 (2017) Hiroshima International University 2D 3D TSV
28190653 11 Discovery and dimeric approach of novel Natriuretic Peptide Receptor A (NPR-A) agonists.EBI Bioorg Med Chem 25: 1762-1769 (2017) Asubio Pharma Co., Ltd 2D 3D TSV
28190652 26 Novel 6-methoxycarbonyl indolinones bearing a pyrrole Mannich base moiety as angiokinase inhibitors.EBI Bioorg Med Chem 25: 1778-1786 (2017) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
28190634 26 Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.EBI Bioorg Med Chem Lett 27: 1478-1483 (2017) Lilly Research Laboratories 2D 3D TSV
28189906 25 Dregamine and tabernaemontanine derivatives as ABCB1 modulators on resistant cancer cells.EBI Eur J Med Chem 128: 247-257 (2017) Universidade de Lisboa 2D 3D TSV
28189905 35 New tacrine-derived AChE/BuChE inhibitors: Synthesis and biological evaluation of 5-amino-2-phenyl-4H-pyrano[2,3-b]quinoline-3-carboxylates.EBI Eur J Med Chem 128: 237-246 (2017) University of Mazandaran 2D 3D TSV
28189420 28 3,4-Dihydroquinazoline derivatives inhibit the activities of cholinesterase enzymes.EBI Bioorg Med Chem Lett 27: 1179-1185 (2017) Kyung Hee University 2D 3D TSV
28189419 20 Furanoterpenes, new types of protein tyrosine phosphatase 1B inhibitors, from two Indonesian marine sponges, Ircinia and Spongia spp.EBI Bioorg Med Chem Lett 27: 1159-1161 (2017) Tohoku Medical and Pharmaceutical University 2D 3D TSV
28189393 24 Identification of novel inverse agonists of estrogen-related receptors ERR┐ and ERR▀.EBI Bioorg Med Chem 25: 1585-1599 (2017) The Beckman Research Institute 2D 3D TSV
28188065 9 Selective inhibition of monoamine oxidase A by purpurin, an anthraquinone.EBI Bioorg Med Chem Lett 27: 1136-1140 (2017) Sunchon National University 2D 3D TSV
28187957 8 Discovery of N-(2-aminoethyl)-N-benzyloxyphenyl benzamides: New potent Trypanosoma brucei inhibitors.EBI Bioorg Med Chem 25: 1571-1584 (2017) University of Washington 2D 3D TSV
28186762 44 Synthesis and Pharmacological Characterization of Novel trans-Cyclopropylmethyl-Linked Bivalent Ligands That Exhibit Selectivity and Allosteric Pharmacology at the Dopamine DEBI J Med Chem 60: 1478-1494 (2017) National Institute on Drug Abuse 2D 3D TSV
28186757 66 Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.EBI J Med Chem 60: 1693-1715 (2017) European Institute of Oncology 2D 3D TSV
28186755 85 Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration.EBI J Med Chem 60: 1673-1692 (2017) European Institute of Oncology 2D 3D TSV
28186750 11 "Addition" and"Subtraction": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors.EBI J Med Chem 60: 2155-2161 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28186725 42 Small Molecules Engage Hot Spots through Cooperative Binding To Inhibit a Tight Protein-Protein Interaction.BDB Biochemistry 56: 1768-1784 (2017) Indiana University School of Medicine 2D 3D TSV
28185720 42 Discovery of phenyl acetamides as potent and selective GPR119 agonists.EBI Bioorg Med Chem Lett 27: 1124-1128 (2017) Merck& Co. 2D 3D TSV
28185457 13 The Bengamides: A Mini-Review of Natural Sources, Analogues, Biological Properties, Biosynthetic Origins, and Future Prospects.EBI J Nat Prod 80: 740-755 (2017) Colorado Mesa University 2D 3D TSV
28182990 8 Design, synthesis and biological evaluation of novel non-peptide boronic acid derivatives as proteasome inhibitors.EBI Eur J Med Chem 128: 180-191 (2017) China Pharmaceutical University 2D 3D TSV
28182408 126 Design, Synthesis, Structure-Activity Relationship Studies, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Modeling of a Series of O-Biphenyl Carbamates as Dual Modulators of Dopamine D3 Receptor and Fatty Acid Amide Hydrolase.EBI J Med Chem 60: 2287-2304 (2017) Universit£ di Bologna 2D 3D TSV
28181383 13 Slowly on, Slowly off: Bisubstrate-Analogue Conjugates of 5-Iodotubercidin and Histone H3 Peptide Targeting Protein Kinase Haspin.BDB Chembiochem 18: 790-798 (2017) University of Tartu 2D 3D TSV
28181373 14 Characterisation of Photoaffinity-Based Chemical Probes by Fluorescence Imaging and Native-State Mass Spectrometry.BDB Chembiochem 18: 739-754 (2017) Griffith University 2D 3D TSV
28177632 3 The Necessary Nitrogen Atom: A Versatile High-Impact Design Element for Multiparameter Optimization.EBI J Med Chem 60: 3552-3579 (2017) Alkermes, Plc 2D 3D TSV
28177228 51 Design, Synthesis, and Biological Evaluation of Coupled Bioactive Scaffolds as Potential Anticancer Agents for Dual Targeting of Dihydrofolate Reductase and Thioredoxin Reductase.EBI J Med Chem 60: 1734-1745 (2017) National University of Singapore 2D 3D TSV
28174108 12 Parallel fluorescent probe synthesis based on the large-scale preparation of BODIPY FL propionic acid.EBI Bioorg Med Chem Lett 27: 1145-1148 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28174105 9 Physapubescin, a natural withanolide as a kidney-type glutaminase (KGA) inhibitor.EBI Bioorg Med Chem Lett 27: 1243-1246 (2017) Huazhong University of Science and Technology 2D 3D TSV
28174066 23 Discovery of 4-chloro-2-(2,4-dichloro-6-methylphenoxy)-1-methyl-7-(pentan-3-yl)-1H-benzimidazole, a novel CRFEBI Bioorg Med Chem 25: 1556-1570 (2017) Takeda Pharmaceutical Company Ltd. 2D 3D TSV
28174065 7 Synthesis of new derivatives of 21-imidazolyl-16-dehydropregnenolone as inhibitors of 5a-reductase 2 and with cytotoxic activity in cancer cells.EBI Bioorg Med Chem 25: 1600-1607 (2017) Universidad Nacional Aut£noma de M£xico 2D 3D TSV
28171725 20 Fluorinated Chaperone-▀-Cyclodextrin Formulations for▀-Glucocerebrosidase Activity Enhancement in Neuronopathic Gaucher Disease.EBI J Med Chem 60: 1829-1842 (2017) University of Sevilla 2D 3D TSV
28169518 6 Fragment Profiling Approach to Inhibitors of the Orphan M. tuberculosis P450 CYP144A1.BDB Biochemistry 56: 1559-1572 (2017) University of Cambridge 2D 3D TSV
28169169 8 DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators.EBI Bioorg Med Chem Lett 27: 1193-1198 (2017) Goethe-University Frankfurt 2D 3D TSV
28169168 1 Piceatannol, a natural trans-stilbene compound, inhibits human glyoxalase I.EBI Bioorg Med Chem Lett 27: 1169-1174 (2017) Tokyo University of Science 2D 3D TSV
28169167 137 Design and synthesis of a novel series of 4-heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes asa7 nicotinic receptor agonists 2. Development of 4-heteroaryl SAR.EBI Bioorg Med Chem Lett 27: 1261-1266 (2017) Bristol-Myers Squibb Pharmaceutical Research Institute 2D 3D TSV
28169164 19 Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.EBI Bioorg Med Chem Lett 27: 1311-1315 (2017) Takeda California 2D 3D TSV
28169162 86 Discovery of AAT-008, a novel, potent, and selective prostaglandin EP4 receptor antagonist.EBI Bioorg Med Chem Lett 27: 1186-1192 (2017) AskAt Inc. 2D 3D TSV
28166391 18 Lactosamine-Based Derivatives as Tools to Delineate the Biological Functions of Galectins: Application to Skin Tissue Repair.BDB Chembiochem 18: 782-789 (2017) UniversitÚ de Nantes 2D 3D TSV
28165743 37 Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.EBI J Med Chem 60: 2037-2051 (2017) Dart Neuroscience LLC 2D 3D TSV
28165742 14 Identification of Novel Triazole-Based Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors Endowed with Antiproliferative and Antiinflammatory Activity.EBI J Med Chem 60: 1768-1792 (2017) Universit£ degli Studi del Piemonte Orientale"A. Avogadro" 2D 3D TSV
28165233 7 The Bibenzyl Canniprene Inhibits the Production of Pro-Inflammatory Eicosanoids and Selectively Accumulates in Some Cannabis sativa Strains.EBI J Nat Prod 80: 731-734 (2017) Universit£ del Piemonte Orientale 2D 3D TSV
28165218 5 Perfluoro-tert-butyl Homoserine Is a Helix-Promoting, Highly Fluorinated, NMR-Sensitive Aliphatic Amino Acid: Detection of the Estrogen ReceptorĚCoactivator Protein-Protein Interaction by (19)F NMR.BDB Biochemistry 56: 1062-1074 (2017) University of Delaware 2D 3D TSV
28163017 12 Small-Molecule Inhibitors of the SOX18 Transcription Factor.BDB Cell Chem Biol 24: 346-359 (2017) The University of Queensland 2D 3D TSV
28161252 64 Synthesis and biological evaluation of cyclic imides incorporating benzenesulfonamide moieties as carbonic anhydrase I, II, IV and IX inhibitors.EBI Bioorg Med Chem 25: 1666-1671 (2017) King Saud University 2D 3D TSV
28160945 12 In search of new a-glucosidase inhibitors: Imidazolylpyrazole derivatives.BDB Bioorg Chem 71: 102-109 (2017) University of the Punjab; Kinnaird College for Women 2D 3D TSV
28160944 6 Dihydropyrimidinone-isatin hybrids as novel non-nucleoside HIV-1 reverse transcriptase inhibitors.BDB Bioorg Chem 70: 256-266 (2017) Jaipur National University 2D 3D TSV
28160943 20 Synthesis and in silico studies of novel sulfonamides having oxadiazole ring: As ▀-glucuronidase inhibitors.BDB Bioorg Chem 71: 86-96 (2017) Universiti Teknologi MARA (UiTM) 2D 3D TSV
28159414 15 The juxtamembrane region of TrkA kinase is critical for inhibitor selectivity.EBI Bioorg Med Chem Lett 27: 1233-1236 (2017) Osaka Prefecture University 2D 3D TSV
28157311 11 Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors.EBI J Med Chem 60: 1946-1958 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28157283 7 Active Site Binding Is Not Sufficient for Reductive Deiodination by Iodotyrosine Deiodinase.BDB Biochemistry 56: 1130-1139 (2017) Johns Hopkins University 2D 3D TSV
28152426 3 Design and synthesis of a new series of 3,5-disubstituted isoxazoles active against Trypanosoma cruzi and Leishmania amazonensis.EBI Eur J Med Chem 128: 25-35 (2017) Federal University of Santa Catarina 2D 3D TSV
28151659 89 Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.EBI J Med Chem 60: 1247-1261 (2017) Queen Mary University of London 2D 3D TSV
28151653 35 Full Sequence Amino Acid Scanning of┐-Defensin RTD-1 Yields a Potent Anthrax Lethal Factor Protease Inhibitor.EBI J Med Chem 60: 1916-1927 (2017) State University of New York 2D 3D TSV
28148462 124 Exploration of phenylpropanoic acids as agonists of the free fatty acid receptor 4 (FFA4): Identification of an orally efficacious FFA4 agonist.EBI Bioorg Med Chem Lett 27: 1278-1283 (2017) GlaxoSmithKline 2D 3D TSV
28146629 65 Identification of High-Potency Human TLR8 and Dual TLR7/TLR8 Agonists in Pyrimidine-2,4-diamines.EBI J Med Chem 60: 2084-2098 (2017) University of Minnesota 2D 3D TSV
28145708 66 Identification of Triazolothiadiazoles as Potent Inhibitors of the dCTP Pyrophosphatase 1.EBI J Med Chem 60: 2148-2154 (2017) Karolinska Institutet 2D 3D TSV
28143690 12 Inhibition of veratridine-induced delayed inactivation of the voltage-sensitive sodium channel by synthetic analogs of crambescin B.EBI Bioorg Med Chem Lett 27: 1247-1251 (2017) Tohoku University 2D 3D TSV
28143657 22 Substituted furans as potent lipoxygenase inhibitors: Synthesis, in vitro and molecular docking studies.BDB Bioorg Chem 71: 97-101 (2017) CSIR - Indian Institute of Chemical Biology 2D 3D TSV
28140585 52 Discovery of 2-((3-Acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide (CHMFL-BMX-078) as a Highly Potent and Selective Type II Irreversible Bone Marrow Kinase in the X Chromosome (BMX) Kinase Inhibitor.EBI J Med Chem 60: 1793-1816 (2017) High Magnetic Field Laboratory 2D 3D TSV
28140583 10 Glycybridins A-K, Bioactive Phenolic Compounds from Glycyrrhiza glabra.EBI J Nat Prod 80: 334-346 (2017) Peking University 2D 3D TSV
28139246 22 Facile dimethyl amino group triggered cyclic sulfonamides synthesis and evaluation as alkaline phosphatase inhibitors.BDB Bioorg Chem 71: 10-18 (2017) University of Karachi 2D 3D TSV
28135237 12 The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.BDB Nat Chem Biol 13: 389-395 (2017) AbbVie Inc. 2D 3D TSV
28135235 71 An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of EED.BDB Nat Chem Biol 13: 381-388 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28135089 9 Emergence of Small-Molecule Non-RGD-Mimetic Inhibitors for RGD Integrins.EBI J Med Chem 60: 3241-3251 (2017) University of Strathclyde 2D 3D TSV
28135088 1 Role of Reactive Oxygen Species (ROS) in Therapeutics and Drug Resistance in Cancer and Bacteria.EBI J Med Chem 60: 3221-3240 (2017) Case Western Reserve University 2D 3D TSV
28135068 9 Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.BDB ACS Chem Biol 12: 825-832 (2017) Exonate Ltd 2D 3D TSV
28134521 8 Phloroglucinol Derivatives with Protein Tyrosine Phosphatase 1B Inhibitory Activities from Eugenia jambolana Seeds.EBI J Nat Prod 80: 544-550 (2017) Northeastern University 2D 3D TSV
28134508 18 Synthetic Triterpenoid Inhibition of Human Ghrelin O-Acyltransferase: The Involvement of a Functionally Required Cysteine Provides Mechanistic Insight into Ghrelin Acylation.BDB Biochemistry 56: 919-931 (2017) Syracuse University 2D 3D TSV
28131715 10 Design, synthesis and evaluation of antiproliferative activity of melanoma-targeted histone deacetylase inhibitors.EBI Bioorg Med Chem Lett 27: 744-749 (2017) Georgia Institute of Technology 2D 3D TSV
28131714 119 Indolyl-naphthyl-maleimides as potent and selective inhibitors of protein kinase C-a/▀.EBI Bioorg Med Chem Lett 27: 781-786 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28131713 75 Discovery of MK-1832, a Kv1.5 inhibitor with improved selectivity and pharmacokinetics.EBI Bioorg Med Chem Lett 27: 1062-1069 (2017) Merck Research Laboratories 2D 3D TSV
28131711 12 Discovery and biological evaluation of some (1H-1,2,3-triazol-4-yl)methoxybenzaldehyde derivatives containing an anthraquinone moiety as potent xanthine oxidase inhibitors.EBI Bioorg Med Chem Lett 27: 729-732 (2017) China Medical University 2D 3D TSV
28131710 22 DL-3-n-butylphthalide-Edaravone hybrids as novel dual inhibitors of amyloid-▀ aggregation and monoamine oxidases with high antioxidant potency for Alzheimer's therapy.EBI Bioorg Med Chem Lett 27: 718-722 (2017) Sichuan University 2D 3D TSV
28131094 66 New quinolinic derivatives as melatonergic ligands: Synthesis and pharmacological evaluation.EBI Eur J Med Chem 127: 621-631 (2017) Universit£ de Lille 2D 3D TSV
28129991 2 Identification of allosteric binding sites for PI3Ka oncogenic mutant specific inhibitor design.EBI Bioorg Med Chem 25: 1481-1486 (2017) Johns Hopkins University School of Medicine 2D 3D TSV
28129980 4 Discovery of furan carboxylate derivatives as novel inhibitors of ATP-citrate lyase via virtual high-throughput screening.EBI Bioorg Med Chem Lett 27: 929-935 (2017) Harvard Medical School 2D 3D TSV
28128954 2 Design, Synthesis, and Evaluation of Isaindigotone Derivatives To Downregulate c-myc Transcription via Disrupting the Interaction of NM23-H2 with G-Quadruplex.EBI J Med Chem 60: 1292-1308 (2017) Sun Yat-sen University 2D 3D TSV
28128944 96 Design and Elaboration of a Tractable Tricyclic Scaffold To Synthesize Druglike Inhibitors of Dipeptidyl Peptidase-4 (DPP-4), Antagonists of the C-C Chemokine Receptor Type 5 (CCR5), and Highly Potent and Selective Phosphoinositol-3 Kinase? (PI3K?) Inhibitors.EBI J Med Chem 60: 1534-1554 (2017) University Park Nottingham 2D 3D TSV
28128559 35 4-Hydroxyphenylpyruvate Dioxygenase and Its Inhibition in Plants and Animals: Small Molecules as Herbicides and Agents for the Treatment of Human Inherited Diseases.EBI J Med Chem 60: 4101-4125 (2017) Universit£ degli Studi di Siena 2D 3D TSV
28126517 7 Escape from adamantane: Scaffold optimization of novel P2X7 antagonists featuring complex polycycles.EBI Bioorg Med Chem Lett 27: 759-763 (2017) Universitat de Barcelona 2D 3D TSV
28126440 58 Activation of anti-oxidant Nrf2 signaling by substituted trans stilbenes.EBI Bioorg Med Chem 25: 1423-1430 (2017) University of New Mexico 2D 3D TSV
28126439 27 Design, synthesis and evaluation of some N-methylenebenzenamine derivatives as selective acetylcholinesterase (AChE) inhibitor and antioxidant to enhance learning and memory.EBI Bioorg Med Chem 25: 1471-1480 (2017) Indian Institute of Technology (Banaras Hindu University) 2D 3D TSV
28126289 11 Synthesis, biological evaluation and in silico studies of 5-(3-methoxybenzylidene)thiazolidine-2,4-dione analogues as PTP1B inhibitors.BDB Bioorg Chem 71: 1-9 (2017) Panjab University 2D 3D TSV
28126287 50 Synthesis, biological evaluation and docking studies of 2,3-dihydroquinazolin-4(1H)-one derivatives as inhibitors of cholinesterases.BDB Bioorg Chem 70: 237-244 (2017) University of Sargodha 2D 3D TSV
28124907 3 Discovery and Synthesis of a Phosphoramidate Prodrug of a Pyrrolo[2,1-f][triazin-4-amino] Adenine C-Nucleoside (GS-5734) for the Treatment of Ebola and Emerging Viruses.EBI J Med Chem 60: 1648-1661 (2017) Gilead Sciences, Inc. 2D 3D TSV
28122457 12 Idiopathic Pulmonary Fibrosis: Current Status, Recent Progress, and Emerging Targets.EBI J Med Chem 60: 527-553 (2017) Taipei Medical University 2D 3D TSV
28122456 4 Recent Progress in the Development of Transglutaminase 2 (TGase2) Inhibitors.EBI J Med Chem 60: 554-567 (2017) Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF) 2D 3D TSV
28122186 2 Design, Palladium-Catalyzed Synthesis, and Biological Investigation of 2-Substituted 3-Aroylquinolin-4(1H)-ones as Inhibitors of the Hedgehog Signaling Pathway.EBI J Med Chem 60: 1469-1477 (2017) Sapienza University 2D 3D TSV
28118956 150 Design and synthesis of potent substrate-based inhibitors of the Trypanosoma cruzi dihydroorotate dehydrogenase.EBI Bioorg Med Chem 25: 1465-1470 (2017) Nagasaki University 2D 3D TSV
28118010 11 Inhibitors of Influenza Virus Polymerase Acidic (PA) Endonuclease: Contemporary Developments and Perspectives.EBI J Med Chem 60: 3533-3551 (2017) Shandong University 2D 3D TSV
28117994 21 Novel Selective Estrogen Receptor Downregulators (SERDs) Developed against Treatment-Resistant Breast Cancer.EBI J Med Chem 60: 1325-1342 (2017) University of Illinois College of Pharmacy 2D 3D TSV
28117205 13 Synthesis and biological evaluation of a water-soluble phosphate prodrug salt and structural analogues of KGP94, a lead inhibitor of cathepsin L.EBI Bioorg Med Chem Lett 27: 1304-1310 (2017) Baylor University 2D 3D TSV
28117203 27 Benzoflavones as cholesterol esterase inhibitors: Synthesis, biological evaluation and docking studies.EBI Bioorg Med Chem Lett 27: 850-854 (2017) Guru Nanak Dev University 2D 3D TSV
28117121 9 Design, synthesis, molecular modeling and anti-hyperglycemic evaluation of novel quinoxaline derivatives as potential PPAR┐ and SUR agonists.EBI Bioorg Med Chem 25: 1496-1513 (2017) Al-Azhar University 2D 3D TSV
28114273 8 The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.BDB Nat Chem Biol 13: 317-324 (2017) AbbVie 2D 3D TSV
28112927 34 Selective Inhibitors of Human Liver Carboxylesterase Based on a▀-Lapachone Scaffold: Novel Reagents for Reaction Profiling.EBI J Med Chem 60: 1568-1579 (2017) St. Jude Children's Research Hospital 2D 3D TSV
28112925 44 Highly Potent Non-Carboxylic Acid Autotaxin Inhibitors Reduce Melanoma Metastasis and Chemotherapeutic Resistance of Breast Cancer Stem Cells.EBI J Med Chem 60: 1309-1324 (2017) University of Tennessee Health Science Center 2D 3D TSV
28112924 149 Discovery of Pyrrolidine-Containing GPR40 Agonists: Stereochemistry Effects a Change in Binding Mode.EBI J Med Chem 60: 1417-1431 (2017) Bristol-Myers Squibb 2D 3D TSV
28111158 100 Synthesis of isoxazole-containing sulfonamides with potent carbonic anhydrase II and VII inhibitory properties.EBI Bioorg Med Chem 25: 1456-1464 (2017) Abant Izzet Baysal University 2D 3D TSV
28111141 58 The design and synthesis of novel spirocyclic heterocyclic sulfone ROMK inhibitors as diuretics.EBI Bioorg Med Chem Lett 27: 1109-1114 (2017) Merck& Co. Inc. 2D 3D TSV
28111140 24 Discovery of core-structurally novel PTP1B inhibitors with specific selectivity containing oxindole-fused spirotetrahydrofurochroman by one-pot reaction.EBI Bioorg Med Chem Lett 27: 1105-1108 (2017) East China Normal University 2D 3D TSV
28111099 4 Talaromyces marneffei Mp1p Is a Virulence Factor that Binds and Sequesters a Key Proinflammatory Lipid to Dampen Host Innate Immune Response.BDB Cell Chem Biol 24: 182-194 (2017) The University of Hong Kong 2D 3D TSV
28111097 2 An Unusual Protector-ProtÚgÚ Strategy for the Biosynthesis of Purine Nucleoside Antibiotics.BDB Cell Chem Biol 24: 171-181 (2017) Wuhan University 2D 3D TSV
28110961 26 Synthesis, characterization and biological evaluation of novel chalcone sulfonamide hybrids as potent intestinal alkaline phosphatase inhibitors.BDB Bioorg Chem 70: 229-236 (2017) COMSATS Institute of Information Technology 2D 3D TSV
28110869 18 Benzenesulphonamide inhibitors of the cytolytic protein perforin.EBI Bioorg Med Chem Lett 27: 1050-1054 (2017) University of Auckland 2D 3D TSV
28109949 10 Positional isomers of bispyridine benzene derivatives induce efficacy changes on mGluEBI Eur J Med Chem 127: 567-576 (2017) Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) 2D 3D TSV
28109947 424 Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.EBI Eur J Med Chem 127: 531-553 (2017) Washington University School of Medicine 2D 3D TSV
28109946 84 Novel indolin-2-one-based sulfonamides as carbonic anhydrase inhibitors: Synthesis, inávitro biological evaluation against carbonic anhydrases isoforms I, II, IV and VII and molecular docking studies.EBI Eur J Med Chem 127: 521-530 (2017) Kafrelsheikh University 2D 3D TSV
28109945 25 Discovery of a series of N-(5-(quinolin-6-yl)pyridin-3-yl)benzenesulfonamides as PI3K/mTOR dual inhibitors.EBI Eur J Med Chem 127: 509-520 (2017) Hangzhou Xixi Hospital 2D 3D TSV
28109791 44 Identification of a selective inhibitor of transforming growth factor▀-activated kinase 1 by biosensor-based screening of focused libraries.EBI Bioorg Med Chem Lett 27: 1031-1036 (2017) Chugai Pharmaceutical Co., Ltd. 2D 3D TSV
28109789 22 Synthesis and structure-activity relationship studies of phenolic hydroxyl derivatives based on quinoxalinone as aldose reductase inhibitors with antioxidant activity.EBI Bioorg Med Chem Lett 27: 887-892 (2017) Beijing Institute of Technology 2D 3D TSV
28109788 19 Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity.EBI Bioorg Med Chem Lett 27: 1026-1030 (2017) China Pharmaceutical University 2D 3D TSV
28109786 1 A tetramic acid derivative with protein tyrosine phosphatase 1B inhibitory activity and a new nortriterpene glycoside from the Indonesian marine sponge Petrosia sp.EBI Bioorg Med Chem Lett 27: 999-1002 (2017) Tohoku Medical and Pharmaceutical University 2D 3D TSV
28108251 50 Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3Kd inhibitors.EBI Bioorg Med Chem Lett 27: 855-861 (2017) Bristol-Myers Squibb 2D 3D TSV
28108249 22 Synthesis and biological evaluation of thiazole derivatives as novel USP7 inhibitors.EBI Bioorg Med Chem Lett 27: 845-849 (2017) China Pharmaceutical University 2D 3D TSV
28107736 53 Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors.EBI Eur J Med Chem 127: 470-492 (2017) NTZ Lab Ltd. 2D 3D TSV
28105289 51 Development of 4-Heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes] asa7 Nicotinic Receptor Agonists.EBI ACS Med Chem Lett 8: 133-137 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28105288 32 Discovery of Spirocyclic Aldosterone Synthase Inhibitors as Potential Treatments for Resistant Hypertension.EBI ACS Med Chem Lett 8: 128-132 (2017) Merck Research Laboratories 2D 3D TSV
28105287 19 Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules.EBI ACS Med Chem Lett 8: 124-127 (2017) Yale University 2D 3D TSV
28105286 65 Discovery of a Potent, Selective, and Orally Available PI3Kd Inhibitor for the Treatment of Inflammatory Diseases.EBI ACS Med Chem Lett 8: 118-123 (2017) Rhône-Poulenc Rorer 2D 3D TSV
28105285 1 Structural Basis for the Effective Myostatin Inhibition of the Mouse Myostatin Prodomain-Derived Minimum Peptide.EBI ACS Med Chem Lett 8: 113-117 (2017) Tokyo University of Pharmacy and Life Sciences 2D 3D TSV
28105284 55 Discovery of Novel Seven-Membered Prostacyclin Analogues as Potent and Selective Prostaglandin FP and EP3 Dual Agonists.EBI ACS Med Chem Lett 8: 107-112 (2017) Ono Pharmaceutical Co., Ltd. 2D 3D TSV
28105283 6 Rational Design of a Boron-Modified Triphenylethylene (GLL398) as an Oral Selective Estrogen Receptor Downregulator.EBI ACS Med Chem Lett 8: 102-106 (2017) Xavier University of Louisiana 2D 3D TSV
28105282 95 Discovery of Chromane Propionic Acid Analogues as Selective Agonists of GPR120 withEBI ACS Med Chem Lett 8: 96-101 (2017) Merck& Co. 2D 3D TSV
28105280 39 GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an ImprovedEBI ACS Med Chem Lett 8: 84-89 (2017) Genentech, Inc. 2D 3D TSV
28105278 10 Hydrazone Linker as a Useful Tool for Preparing Chimeric Peptide/Nonpeptide Bifunctional Compounds.EBI ACS Med Chem Lett 8: 73-77 (2017) Mossakowski Medical Research Centre Polish Academy of Sciences 2D 3D TSV
28105277 33 Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.EBI ACS Med Chem Lett 8: 67-72 (2017) Bristol-Myers Squibb 2D 3D TSV
28105275 15 2-Hydroxypyridine-EBI ACS Med Chem Lett 8: 55-60 (2017) Univ. Grenoble-Alpes/CNRS 2D 3D TSV
28105274 108 Design, Synthesis, and Evaluation of Novel and Selective G-protein Coupled Receptor 120 (GPR120) Spirocyclic Agonists.EBI ACS Med Chem Lett 8: 49-54 (2017) Merck& Co. 2D 3D TSV
28105273 3 Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLAEBI ACS Med Chem Lett 8: 43-48 (2017) University of Strathclyde 2D 3D TSV
28105272 44 Novel Potentiators for Vancomycin in the Treatment of Biofilm-Related MRSA Infections via a Mix and Match Approach.EBI ACS Med Chem Lett 8: 38-42 (2017) Ghent University 2D 3D TSV
28105269 4 Electrophilic Helical Peptides That Bond Covalently, Irreversibly, and Selectively in a Protein-Protein Interaction Site.EBI ACS Med Chem Lett 8: 22-26 (2017) The University of Queensland 2D 3D TSV
28105268 10 Great Therapeutic Potential of Peptidylarginine Deiminase 4 (PAD4) Inhibitors: Treatment of Rheumatoid Arthritis, Epigenetic Tools, Regulation of Pluripotency in Stem Cells, and More.EBI ACS Med Chem Lett 8: 19-21 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28105267 5 Potential Treatment of Cognitive Impairment in Schizophrenia by Phosphodiesterase 2 (PDE2) Inhibitors.EBI ACS Med Chem Lett 8: 17-18 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28105265 6 Targeting the Inhibition of Tryptophan 2,3-Dioxygenase (TDO-2) for Cancer Treatment.EBI ACS Med Chem Lett 8: 11-13 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28105264 6 Potential of Renal Outer Medullary Potassium (ROMK) Channel as Treatments for Hypertension and Heart Failure.EBI ACS Med Chem Lett 8: 9-10 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28103033 10 Design, Synthesis, and Biological Evaluation of Small, High-Affinity Siglec-7 Ligands: Toward Novel Inhibitors of Cancer Immune Evasion.EBI J Med Chem 60: 941-956 (2017) G3-BioTec 2D 3D TSV
28103025 29 Identification of the First Selective Activin Receptor-Like Kinase 1 Inhibitor, a Reversible Version of L-783277.EBI J Med Chem 60: 1495-1508 (2017) Korea University 2D 3D TSV
28103022 36 Discovery of a Novel Series of Orally Bioavailable and CNS Penetrant Glucagon-like Peptide-1 Receptor (GLP-1R) Noncompetitive Antagonists Based on a 1,3-Disubstituted-7-aryl-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione Core.EBI J Med Chem 60: 1611-1616 (2017) Vanderbilt University 2D 3D TSV
28099811 23 Nanomolar-Potency Aminophenyl-1,3,5-triazine Activators of the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Chloride Channel for Prosecretory Therapy of Dry Eye Diseases.EBI J Med Chem 60: 1210-1218 (2017) University of California 2D 3D TSV
28098449 48 Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation.EBI J Med Chem 60: 568-579 (2017) Universidade de Lisboa 2D 3D TSV
28094913 2 Inhibition of Pax2 Transcription Activation with a Small Molecule that Targets the DNA Binding Domain.BDB ACS Chem Biol 12: 724-734 (2017) University of Michigan 2D 3D TSV
28094220 9 Molecular docking, discovery, synthesis, and pharmacological properties of new 6-substituted-2-(3-phenoxyphenyl)-4-phenyl quinoline derivatives; an approach to developing potent DNA gyrase inhibitors/antibacterial agents.EBI Bioorg Med Chem 25: 1448-1455 (2017) VIT University 2D 3D TSV
28094183 25 Discovering novel 7-azaindole-based series as potent AXL kinase inhibitors.EBI Bioorg Med Chem Lett 27: 862-866 (2017) OriBase Pharma 2D 3D TSV
28092860 36 Design, synthesis and biological evaluation of quinazoline-phosphoramidate mustard conjugates as anticancer drugs.EBI Eur J Med Chem 127: 442-458 (2017) Peking University 2D 3D TSV
28092155 47 Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy.EBI J Med Chem 60: 2215-2226 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28089757 2 Disorazoles Block Group A Streptococcal Invasion into Epithelial Cells Via Interference with the Host Factor Ezrin.BDB Cell Chem Biol 24: 159-170 (2017) Saarland University; Helmholtz Centre for Infection Research (HZI); German Centre for Infection Research (DZIF) 2D 3D TSV
28089699 63 Investigation of piperazine benzamides as human▀EBI Bioorg Med Chem Lett 27: 1094-1098 (2017) Merck& Co. Inc. 2D 3D TSV
28089698 10 Novel 2,4-dichlorophenoxy acetic acid substituted thiazolidin-4-ones as anti-inflammatory agents: Design, synthesis and biological screening.EBI Bioorg Med Chem Lett 27: 1017-1025 (2017) Jamia Hamdard (Hamdard University) 2D 3D TSV
28089589 78 Synthesis, anticholinesterase activity and molecular modeling study of novel carbamate-substituted thymol/carvacrol derivatives.EBI Bioorg Med Chem 25: 1352-1363 (2017) Bezmialem Vakif University 2D 3D TSV
28089350 8 Rickettsia prowazekii methionine aminopeptidase as a promising target for the development of antibacterial agents.EBI Bioorg Med Chem 25: 813-824 (2017) Northern Illinois University 2D 3D TSV
28089347 6 Virtual screening and experimental validation identify novel modulators of nuclear receptor RXRa from Drugbank database.EBI Bioorg Med Chem Lett 27: 1055-1061 (2017) Xiamen University 2D 3D TSV
28088086 5 Design and synthesis of new RAF kinase-inhibiting antiproliferative quinoline derivatives. Part 2: Diarylurea derivatives.EBI Eur J Med Chem 127: 413-423 (2017) University of Sharjah 2D 3D TSV
28088085 42 New pyridazinone-4-carboxamides as new cannabinoid receptor type-2 inverse agonists: Synthesis, pharmacological data and molecular docking.EBI Eur J Med Chem 127: 398-412 (2017) University of Sassari 2D 3D TSV
28087272 6 Synthesis and evaluation of 5-(1H-indol-3-yl)-N-aryl-1,3,4-oxadiazol-2-amines as Bcl-2 inhibitory anticancer agents.EBI Bioorg Med Chem Lett 27: 1037-1040 (2017) Cardiff University 2D 3D TSV
28087168 49 Synthesis, structure-activity relationships studies of benzoxazinone derivatives as a-chymotrypsin inhibitors.BDB Bioorg Chem 70: 210-221 (2017) University of Karachi 2D 3D TSV
28085286 37 Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.EBI J Med Chem 60: 1142-1150 (2017) National Institute of Biological Science 2D 3D TSV
28085283 118 Design, Synthesis, and Biological Evaluation of Novel, Non-Brain-Penetrant, Hybrid Cannabinoid CBEBI J Med Chem 60: 1126-1141 (2017) National Institute on Alcohol Abuse and Alcoholism 2D 3D TSV
28085281 64 a-Ketothioamide Derivatives: A Promising Tool to Interrogate Phosphoglycerate Dehydrogenase (PHGDH).EBI J Med Chem 60: 1591-1597 (2017) Universit£ Catholique de Louvain 2D 3D TSV
28085275 53 Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.EBI J Med Chem 60: 1060-1075 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28082036 23 Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.EBI Bioorg Med Chem Lett 27: 1099-1104 (2017) Takeda California 2D 3D TSV
28080034 3 Mechanism of Flavoprotein l-6-Hydroxynicotine Oxidase: pH and Solvent Isotope Effects and Identification of Key Active Site Residues.BDB Biochemistry 56: 869-875 (2017) University of Texas Health Science Center 2D 3D TSV
28077258 1 Discovery of new MurA inhibitors using induced-fit simulation and docking.EBI Bioorg Med Chem Lett 27: 944-949 (2017) University of Ljubljana 2D 3D TSV
28076827 27 New diphenylmethane derivatives as peroxisome proliferator-activated receptor alpha/gamma dual agonists endowed with anti-proliferative effects and mitochondrial activity.EBI Eur J Med Chem 127: 379-397 (2017) Universit£ degli Studi di Bari"Aldo Moro" 2D 3D TSV
28076826 27 Identification of new pyrrolo[2,3-d]pyrimidines as Src tyrosine kinase inhibitors inávitro active against Glioblastoma.EBI Eur J Med Chem 127: 369-378 (2017) Universit£ degli Studi di Genova 2D 3D TSV
28076825 18 Polar aromatic periphery increases agonist potency of spirocyclic free fatty acid receptor (GPR40) agonists inspired by LY2881835.EBI Eur J Med Chem 127: 357-368 (2017) Saint Petersburg State University 2D 3D TSV
28076824 6 Discovery of new nanomolar inhibitors of GPa: Extension of 2-oxo-1,2-dihydropyridinyl-3-yl amide-based GPa inhibitors.EBI Eur J Med Chem 127: 341-356 (2017) Griffith University 2D 3D TSV
28075591 16 Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.EBI J Med Chem 60: 1000-1017 (2017) Selcia Ltd. 2D 3D TSV
28075587 102 Design and Synthesis of Novel Nonsteroidal Anti-Inflammatory Drugs and Carbonic Anhydrase Inhibitors Hybrids (NSAIDs-CAIs) for the Treatment of Rheumatoid Arthritis.EBI J Med Chem 60: 1159-1170 (2017) University of Florence 2D 3D TSV
28075581 2 Antagonizing NOD2 Signaling with Conjugates of Paclitaxel and Muramyl Dipeptide Derivatives Sensitizes Paclitaxel Therapy and Significantly Prevents Tumor Metastasis.EBI J Med Chem 60: 1219-1224 (2017) Tsinghua University 2D 3D TSV
28074653 3 The Essential Medicinal Chemistry of Curcumin.EBI J Med Chem 60: 1620-1637 (2017) University of Minnesota 2D 3D TSV
28072531 120 Discovery of 2-(((1r,4r)-4-(((4-Chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetate (Ralinepag): An Orally Active Prostacyclin Receptor Agonist for the Treatment of Pulmonary Arterial Hypertension.EBI J Med Chem 60: 913-927 (2017) Arena Pharmaceuticals 2D 3D TSV
28072526 2 Type I DNA Topoisomerases.EBI J Med Chem 60: 2169-2192 (2017) University of Bologna 2D 3D TSV
28069264 15 Synthesis, in vitro ▀-glucuronidase inhibitory activity and in silico studies of novel (E)-4-Aryl-2-(2-(pyren-1-ylmethylene)hydrazinyl)thiazoles.BDB Bioorg Chem 70: 199-209 (2017) University of Karachi 2D 3D TSV
28068599 69 Discovery of novel anti-angiogenesis agents. Part 6: Multi-targeted RTK inhibitors.EBI Eur J Med Chem 127: 275-285 (2017) Xi'an Jiaotong University 2D 3D TSV
28068087 80 Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.EBI J Med Chem 60: 668-680 (2017) University College London 2D 3D TSV
28065501 38 Synthesis, docking, cytotoxicity, and LTAEBI Bioorg Med Chem 25: 1277-1285 (2017) Mansoura University 2D 3D TSV
28065500 8 Activation of lysine-specific demethylase 1 inhibitor peptide by redox-controlled cleavage of a traceless linker.EBI Bioorg Med Chem 25: 1227-1234 (2017) Nagoya City University 2D 3D TSV
28065499 84 Benzenesulfonamide bearing imidazothiadiazole and thiazolotriazole scaffolds as potent tumor associated human carbonic anhydrase IX and XII inhibitors.EBI Bioorg Med Chem 25: 1286-1293 (2017) Kurukshetra University 2D 3D TSV
28064141 12 Methoxylated 2'-hydroxychalcones as antiparasitic hit compounds.EBI Eur J Med Chem 126: 1129-1135 (2017) University of Modena and Reggio Emilia 2D 3D TSV
28064079 5 Tacrine-resveratrol fused hybrids as multi-target-directed ligands against Alzheimer's disease.EBI Eur J Med Chem 127: 250-262 (2017) University of Bologna 2D 3D TSV
28063784 36 New N- and O-arylpiperazinylalkyl pyrimidines and 2-methylquinazolines derivatives as 5-HTEBI Bioorg Med Chem 25: 1250-1259 (2017) Universit£ di Catania 2D 3D TSV
28062195 8 Development of new inhibitors for N-acylethanolamine-hydrolyzing acid amidase as promising tool against bladder cancer.EBI Bioorg Med Chem 25: 1242-1249 (2017) Italy; Universit£ Vita-Salute San Raffaele 2D 3D TSV
28057420 14 Structure activity relationships of benzylproline-derived inhibitors of the glutamine transporter ASCT2.EBI Bioorg Med Chem Lett 27: 398-402 (2017) Binghamton University 2D 3D TSV
28057408 44 Dithiocarbamates effectively inhibit the▀-carbonic anhydrase from the dandruff-producing fungus Malassezia globosa.EBI Bioorg Med Chem 25: 1260-1265 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28057407 76 Bifunctional conjugates with potent inhibitory activity towards cyclooxygenase and histone deacetylase.EBI Bioorg Med Chem 25: 1202-1218 (2017) Georgia Institute of Technology 2D 3D TSV
28057325 50 Design, synthesis and biological screening of some novel celecoxib and etoricoxib analogs with promising COX-2 selectivity, anti-inflammatory activity and gastric safety profile.BDB Bioorg Chem 70: 173-183 (2017) Fayoum University 2D 3D TSV
28056160 3 Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.BDB Chembiochem 18: 864-871 (2017) X-Chem Pharmaceuticals 2D 3D TSV
28055204 74 Design, Synthesis of Novel, Potent, Selective, Orally Bioavailable Adenosine AEBI J Med Chem 60: 681-694 (2017) Advinus Therapeutics Ltd. 2D 3D TSV
28051871 100 Modulating Mineralocorticoid Receptor with Non-steroidal Antagonists. New Opportunities for the Development of Potent and Selective Ligands without Off-Target Side Effects.EBI J Med Chem 60: 2629-2650 (2017) Instituto de Qu£mica M£dica (IQM-CSIC) 2D 3D TSV
28051300 74 Design and Synthesis of Potent and Highly Selective Orexin 1 Receptor Antagonists with a Morphinan Skeleton and Their Pharmacologies.EBI J Med Chem 60: 1018-1040 (2017) University of Tsukuba 2D 3D TSV
28049589 159 A triple exon-skipping luciferase reporter assay identifies a new CLK inhibitor pharmacophore.EBI Bioorg Med Chem Lett 27: 406-412 (2017) SRI International 2D 3D TSV
28045547 73 Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity.EBI J Med Chem 60: 1151-1158 (2017) Ecole Polytechnique F�d�rale de Lausanne (EPFL) 2D 3D TSV
28045525 54 A Macrocyclic Agouti-Related Protein/[NleEBI J Med Chem 60: 805-813 (2017) University of Minnesota 2D 3D TSV
28045524 38 Discovery of LX2761, a Sodium-Dependent Glucose Cotransporter 1 (SGLT1) Inhibitor Restricted to the Intestinal Lumen, for the Treatment of Diabetes.EBI J Med Chem 60: 710-721 (2017) Lexicon Pharmaceuticals 2D 3D TSV
28045523 35 Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold.EBI J Med Chem 60: 658-667 (2017) The University of Queensland 2D 3D TSV
28045522 76 Model-Based Discovery of Synthetic Agonists for the ZnEBI J Med Chem 60: 886-898 (2017) University of Copenhagen 2D 3D TSV
28045490 7 An Allosteric Inhibitor Scaffold Targeting the PIF-Pocket of Atypical Protein Kinase C Isoforms.BDB ACS Chem Biol 12: 564-573 (2017) Universitńtsklinikum Frankfurt 2D 3D TSV
28043798 46 A matrix-focused structure-activity and binding site flexibility study of quinolinol inhibitors of botulinum neurotoxin serotype A.EBI Bioorg Med Chem Lett 27: 675-678 (2017) U.S. Army Medical Research Institute of Infectious Diseases 2D 3D TSV
28043796 84 Discovery of new selective glucocorticoid receptor agonist leads.EBI Bioorg Med Chem Lett 27: 437-442 (2017) Bayer Pharma AG 2D 3D TSV
28043794 11 Synthetic strategy for increasing solubility of potential FLT3 inhibitor thieno[2,3-d]pyrimidine derivatives through structural modifications at the CEBI Bioorg Med Chem Lett 27: 496-500 (2017) Yonsei University 2D 3D TSV
28043778 3 Neuritogenic activity of bi-functional bis-tryptoline triazole.EBI Bioorg Med Chem 25: 1195-1201 (2017) Chiang Mai University 2D 3D TSV
28043720 9 Discovery of imidazopyridine derivatives as novel c-Met kinase inhibitors: Synthesis, SAR study, and biological activity.BDB Bioorg Chem 70: 126-132 (2017) China Pharmaceutical University 2D 3D TSV
28043719 30 Synthesis, characterization, anticancer, antimicrobial and carbonic anhydrase inhibition profiles of novel (3aR,4S,7R,7aS)-2-(4-((E)-3-(3-aryl)acryloyl) phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione derivatives.BDB Bioorg Chem 70: 118-125 (2017) Cumhuriyet University 2D 3D TSV
28043716 18 Synthesis, molecular docking studies of hybrid benzimidazole as a-glucosidase inhibitor.BDB Bioorg Chem 70: 184-191 (2017) Universiti Teknologi MARA (UiTM) 2D 3D TSV
28042046 12 Rational Design of Selective Allosteric Inhibitors of PHGDH and Serine Synthesis with Anti-tumor Activity.BDB Cell Chem Biol 24: 55-65 (2017) Peking University 2D 3D TSV
28041833 52 X-ray structure based evaluation of analogs of citalopram: Compounds with increased affinity and selectivity compared with R-citalopram for the allosteric site (S2) on hSERT.EBI Bioorg Med Chem Lett 27: 470-478 (2017) 3D-2drug, LLC 2D 3D TSV
28041831 39 Optimization of spirocyclic proline tryptophan hydroxylase-1 inhibitors.EBI Bioorg Med Chem Lett 27: 413-419 (2017) Karos Pharmaceuticals 2D 3D TSV
28041801 1 A one-pot laccase-catalysed synthesis of coumestan derivatives and their anticancer activity.EBI Bioorg Med Chem 25: 1172-1182 (2017) CSIR Biosciences 2D 3D TSV
28040393 7 Synthesis and biological evaluation of naphthoquinone-coumarin conjugates as topoisomerase II inhibitors.EBI Bioorg Med Chem Lett 27: 484-489 (2017) Instituto Universitario de Bio-Org£nica (CIBICAN) 2D 3D TSV
28039837 21 Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.EBI Eur J Med Chem 126: 1118-1128 (2017) Masaryk University 2D 3D TSV
28039836 41 Structure-based design and synthesis of imidazo[1,2-a]pyridine derivatives as novel and potent Nek2 inhibitors with inávitro and inávivo antitumor activities.EBI Eur J Med Chem 126: 1083-1106 (2017) East China Normal University 2D 3D TSV
28038328 17 Design, synthesis and biological evaluation of indolin-2-one-based derivatives as potent, selective and efficacious inhibitors of FMS-like tyrosine kinase3 (FLT3).EBI Eur J Med Chem 127: 72-86 (2017) East China University of Science and Technology 2D 3D TSV
28038324 48 Ring-opened tetrahydro-┐-carbolines display cytotoxicity and selectivity with histone deacetylase isoforms.EBI Eur J Med Chem 127: 115-127 (2017) Taipei Medical University 2D 3D TSV
28038322 38 Synthesis, anti-inflammatory, cyclooxygenases inhibitions assays and histopathological study of poly-substituted 1,3,5-triazines: Confirmation of regiospecific pyrazole cyclization by HMBC.EBI Eur J Med Chem 127: 10-21 (2017) Beni-Suef University 2D 3D TSV
28035796 2 Structural Insights into the Inhibition of Tubulin by the Antitumor Agent 4▀-(1,2,4-triazol-3-ylthio)-4-deoxypodophyllotoxin.BDB ACS Chem Biol 12: 746-752 (2017) Huazhong Agricultural University 2D 3D TSV
28033579 24 A structure-guided optimization of pyrido[2,3-d]pyrimidin-7-ones as selective inhibitors of EGFREBI Eur J Med Chem 126: 1107-1117 (2017) Guangzhou Institutes of Biomedicine and Health 2D 3D TSV
28032980 12 Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries.BDB ACS Chem Biol 12: 735-745 (2017) Stockholm University 2D 3D TSV
28032764 19 Discovery of Cell-Permeable O-GlcNAc Transferase Inhibitors via Tethering in Situ Click Chemistry.EBI J Med Chem 60: 263-272 (2017) University of Chinese Academy of Sciences 2D 3D TSV
28029458 50 Design and synthesis of novel N-sulfonyl-2-indoles that behave as 5-HTEBI Bioorg Med Chem 25: 38-52 (2017) Universit£ de Montr£al 2D 3D TSV
28027532 1 Discovery of novel polycyclic spiro-fused carbocyclicoxindole-based anticancer agents.EBI Eur J Med Chem 126: 1071-1082 (2017) Sichuan University and Collaborative Innovation Center for Biotherapy 2D 3D TSV
28027531 28 Exploration of novel piperazine or piperidine constructed non-covalent peptidyl derivatives as proteasome inhibitors.EBI Eur J Med Chem 126: 1056-1070 (2017) Hangzhou Xixi Hospital 2D 3D TSV
28026946 2 Monascustin, an Unusual┐-Lactam from Red Yeast Rice.EBI J Nat Prod 80: 201-204 (2017) Beijing Union University 2D 3D TSV
28026167 22 Heat Capacity Changes for Transition-State Analogue Binding and Catalysis with Human 5'-Methylthioadenosine Phosphorylase.BDB ACS Chem Biol 12: 464-473 (2017) Albert Einstein College of Medicine 2D 3D TSV
28026162 41 hBfl-1/hNOXA Interaction Studies Provide New Insights on the Role of Bfl-1 in Cancer Cell Resistance and for the Design of Novel Anticancer Agents.BDB ACS Chem Biol 12: 444-455 (2017) University of California, Riverside 2D 3D TSV
28025002 80 Sulfonamide inhibition profile of the┐-carbonic anhydrase identified in the genome of the pathogenic bacterium Burkholderia pseudomallei the etiological agent responsible of melioidosis.EBI Bioorg Med Chem Lett 27: 490-495 (2017) Istituto di Bioscienze e Biorisorse 2D 3D TSV
28024887 52 5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations.EBI Bioorg Med Chem 25: 857-863 (2017) Riga Technical University 2D 3D TSV
28017602 2 A Common Platform for Antibiotic Dereplication and Adjuvant Discovery.BDB Cell Chem Biol 24: 98-109 (2017) McMaster University 2D 3D TSV
28017532 140 Discovery of triazole aminopyrazines as a highly potent and selective series of PI3Kd inhibitors.EBI Bioorg Med Chem Lett 27: 679-687 (2017) AstraZeneca 2D 3D TSV
28012344 9 An efficient anticoagulant candidate: Characterization, synthesis and inávivo study of a fondaparinux analogue Rrt1.17.EBI Eur J Med Chem 126: 1039-1055 (2017) Nankai University 2D 3D TSV
28011425 92 Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions.EBI Eur J Med Chem 126: 983-996 (2017) University of Auckland 2D 3D TSV
28011222 16 Benzylideneoxymorphone: A new lead for development of bifunctional mu/delta opioid receptor ligands.EBI Bioorg Med Chem Lett 27: 666-669 (2017) West Virginia University School of Pharmacy 2D 3D TSV
28011217 15 Synthesis and biological evaluation of novel hydroxybenzaldehyde-based kojic acid analogues as inhibitors of mushroom tyrosinase.EBI Bioorg Med Chem Lett 27: 530-532 (2017) Hunan University of Science and Technology 2D 3D TSV
28011206 36 Design, synthesis and biological evaluation of 4'-aminochalcone-rivastigmine hybrids as multifunctional agents for the treatment of Alzheimer's disease.EBI Bioorg Med Chem 25: 1030-1041 (2017) Sichuan University 2D 3D TSV
28011205 3 Macrocyclic MEK1/2 inhibitor with efficacy in a mouse model of cardiomyopathy caused by lamin A/C gene mutation.EBI Bioorg Med Chem 25: 1004-1013 (2017) Columbia University 2D 3D TSV
28011204 65 Structure-guided development of covalent TAK1 inhibitors.EBI Bioorg Med Chem 25: 838-846 (2017) Harvard Medical School 2D 3D TSV
28011202 21 Design, synthesis and biological evaluation of novel 4-(2-fluorophenoxy)quinoline derivatives as selective c-Met inhibitors.EBI Bioorg Med Chem 25: 886-896 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28006918 2 Ostalactones A-C,▀- ande-Lactones with Lipase Inhibitory Activity from the Cultured Basidiomycete Stereum ostrea.EBI J Nat Prod 79: 3148-3151 (2016) Konkuk University 2D 3D TSV
28006668 1 Design and synthesis of novel 7-aminosubstituted pyrido[2,3-b]pyrazines exhibiting anti-breast cancer activity.EBI Eur J Med Chem 126: 954-968 (2017) Biomedical Research Foundation Academy of Athens (BRFAA) 2D 3D TSV
28005388 23 Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.EBI J Med Chem 60: 787-796 (2017) Universit£ degli Studi di Parma 2D 3D TSV
28005385 98 Design and Synthesis of a Series of l-trans-4-Substituted Prolines as Selective Antagonists for the Ionotropic Glutamate Receptors Including Functional and X-ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GluK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)pyrrolidinEBI J Med Chem 60: 441-457 (2017) McGill University 2D 3D TSV
28005359 66 Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.EBI J Med Chem 60: 1746-1767 (2017) Newcastle University 2D 3D TSV
28005357 59 Structure-Based Design of Tricyclic NF-?B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).EBI J Med Chem 60: 627-640 (2017) Genentech 2D 3D TSV
28004946 7 Fluorescent Inhibitors as Tools To Characterize Enzymes: Case Study of the Lipid Kinase Phosphatidylinositol 4-Kinase III▀ (PI4KB).EBI J Med Chem 60: 119-127 (2017) Academy of Sciences of the Czech Republic 2D 3D TSV
28004945 52 Rational Design of Novel Highly Potent and Selective Phosphatidylinositol 4-Kinase III▀ (PI4KB) Inhibitors as Broad-Spectrum Antiviral Agents and Tools for Chemical Biology.EBI J Med Chem 60: 100-118 (2017) Academy of Sciences of the Czech Republic 2D 3D TSV
28004573 82 Discovery of a Chemical Probe Bisamide (CCT251236): An Orally Bioavailable Efficacious Pirin Ligand from a Heat Shock Transcription Factor 1 (HSF1) Phenotypic Screen.EBI J Med Chem 60: 180-201 (2017) The Institute of Cancer Research 2D 3D TSV
28003141 65 Identification and optimization of a novel series of indoleamine 2,3-dioxygenase inhibitors.EBI Bioorg Med Chem Lett 27: 582-585 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28002667 51 Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.EBI J Med Chem 60: 695-709 (2017) GlaxoSmithKline 2D 3D TSV
28001399 8 The Discovery and Hit-to-Lead Optimization of Tricyclic Sulfonamides as Potent and Efficacious Potentiators of Glycine Receptors.EBI J Med Chem 60: 1105-1125 (2017) Amgen Inc. 2D 3D TSV
28001384 189 Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.EBI J Med Chem 60: 1262-1271 (2017) Health& Science University 2D 3D TSV
28001064 16 Recent Advances in Scaffold Hopping.EBI J Med Chem 60: 1238-1246 (2017) Rheinische Friedrich-Wilhelms-Universit£t 2D 3D TSV

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