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| PMID | Data | Article Title | Citation | Organization | SD Files Download |
|---|---|---|---|---|---|
| 28994286 | 2 | Novel Derivative of Bardoxolone Methyl Improves Safety for the Treatment of Diabetic Nephropathy. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 H |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 P2Y |
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. |
J Med Chem 60: 8591-8605 (2017) | AstraZeneca | 2D 3D TSV |
| 28935264 | 80 | A potent neuromedin U receptor 2-selective alkylated peptide. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 8160-8169 (2017) | Stockholm University | 2D 3D TSV |
| 28929751 | 19 | Structural Biology-Inspired Discovery of Novel KRAS-PDE? Inhibitors. |
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. |
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. |
Bioorg Med Chem Lett 27: 4749-4754 (2017) | Kasetsart University | 2D 3D TSV |
| 28927794 | 114 | Discovery and optimization of oxadiazole-based FLAP inhibitors. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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?. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 5548-5556 (2017) | Shandong University | 2D 3D TSV |
| 28866269 | 61 | Discovery of a novel, CNS penetrant M |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 I |
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. |
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. |
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. |
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. |
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. |
J Med Chem 61: 1767-1773 (2018) | Merck& Co. Inc. | 2D 3D TSV |
| 28820254 | 17 | Blockade of Asparagine Endopeptidase Inhibits Cancer Metastasis. |
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 Na |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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 A |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 5327-5340 (2017) | GlaxoSmithKline Medicines Research Centre | 2D 3D TSV |
| 28800229 | 2 | Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors. |
J Med Chem 61: 1415-1424 (2018) | IOTA Pharmaceuticals | 2D 3D TSV |
| 28799755 | 51 | Polypharmacology of N |
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. |
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. |
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. |
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. |
ACS Chem Biol 12: 2264-2269 (2017) | Novartis Pharma AG | 2D 3D TSV |
| 28795803 | 20 | Identification and Characterization of the First Selective Y |
J Med Chem 60: 7605-7612 (2017) | Leipzig University | 2D 3D TSV |
| 28793191 | 32 | Structural Basis of Analog Specificity in PKG I and II. |
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. |
J Med Chem 60: 7863-7875 (2017) | Moffitt Cancer Center | 2D 3D TSV |
| 28792759 | 22 | Effect of Nitrogen Atom Substitution in A |
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. |
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. |
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. |
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. |
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. |
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 EP |
Bioorg Med Chem Lett 27: 4044-4050 (2017) | Kyorin Pharmaceutical Co., Ltd. | 2D 3D TSV |
| 28780160 | 14 | Macrocyclic factor XIa inhibitors. |
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. |
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. |
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). |
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. |
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. |
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. |
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? |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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) |
J Med Chem 60: 7810-7819 (2017) | Sage Therapeutics, Inc. | 2D 3D TSV |
| 28753307 | 35 | Coumarin versus Chromone Monoamine Oxidase B Inhibitors: Quo Vadis? |
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. |
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. |
Bioorg Med Chem 25: 4753-4767 (2017) | Takeda Pharmaceutical Company Limited | 2D 3D TSV |
| 28749691 | 48 | Nonacidic Farnesoid X Receptor Modulators. |
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. |
J Med Chem 61: 619-637 (2018) | University of Dundee | 2D 3D TSV |
| 28745893 | 5 | Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 4560-4565 (2017) | Universita degli Studi di Firenze | 2D 3D TSV |
| 28726402 | 28 | Opioid Receptor Modulators with a Cinnamyl Group. |
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. |
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. |
Bioorg Med Chem 25: 4656-4664 (2017) | Kyung Hee University | 2D 3D TSV |
| 28720329 | 7 | Recent synthetic and medicinal perspectives of tryptanthrin. |
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. |
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. |
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. |
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/LPS |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 3897-3904 (2017) | Karolinska Institutet | 2D 3D TSV |
| 28687205 | 11 | Oxindole-based intraocular pressure reducing agents. |
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. |
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. |
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. |
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. |
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. |
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. |
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 Na |
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. |
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 Na |
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. |
Bioorg Med Chem Lett 27: 3806-3811 (2017) | University of Mysore | 2D 3D TSV |
| 28676269 | 37 | Substituted?-mercaptoketones, new types of specific neprilysin inhibitors. |
Bioorg Med Chem Lett 27: 3883-3890 (2017) | Pharmaleads | 2D 3D TSV |
| 28673732 | 31 | Design, synthesis and biological evaluation of GPR55 agonists. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 6516-6527 (2017) | Principia Biopharma, Inc. | 2D 3D TSV |
| 28662966 | 36 | Antitrichomonal activity of? opioid receptor antagonists, 7-benzylidenenaltrexone derivatives. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 Ca |
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. |
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-HT |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 4123-4132 (2017) | Shandong University | 2D 3D TSV |
| 28629595 | 2 | A novel intestinal-restricted FXR agonist. |
Bioorg Med Chem Lett 27: 3386-3390 (2017) | China Pharmaceutical University | 2D 3D TSV |
| 28629594 | 55 | The discovery of benzoxazine sulfonamide inhibitors of Na |
Bioorg Med Chem Lett 27: 3477-3485 (2017) | Amgen Inc. | 2D 3D TSV |
| 28626532 | 80 | Development of Quinazoline/Pyrimidine-2,4(1 |
ACS Med Chem Lett 8: 678-681 (2017) | Zhejiang University | 2D 3D TSV |
| 28626530 | 71 | Discovery of a Series of Indazole TRPA1 Antagonists. |
ACS Med Chem Lett 8: 666-671 (2017) | Pfizer Inc. | 2D 3D TSV |
| 28626529 | 12 | Photoaffinity Labeling of the Human A |
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. |
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. |
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. |
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. |
ACS Med Chem Lett 8: 628-631 (2017) | Takeda Pharmaceutical Company, Ltd. | 2D 3D TSV |
| 28626522 | 8 | Study of |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 3349-3352 (2017) | Leipzig University | 2D 3D TSV |
| 28624142 | 12 | Anti-diabetic xanthones from the bark of Garcinia xanthochymus. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 5613-5637 (2017) | Eberhard Karls University T£bingen | 2D 3D TSV |
| 28603989 | 53 | a-Conotoxin [S9A]TxID Potently Discriminates betweena3ß4 anda6/a3ß4 Nicotinic Acetylcholine Receptors. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 4110-4122 (2017) | Astellas Pharma Inc. | 2D 3D TSV |
| 28600215 | 15 | A new type of pharmacological chaperone for G |
Bioorg Med Chem Lett 27: 3431-3435 (2017) | Graz University of Technology | 2D 3D TSV |
| 28598634 | 26 | Design and Synthesis of?- and?-Lactam M |
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. |
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. |
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. |
J Med Chem 60: 5663-5672 (2017) | Takeda California Inc. | 2D 3D TSV |
| 28594170 | 3 | Pharmaceutical Approaches to Target Antibiotic Resistance Mechanisms. |
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. |
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 A |
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. |
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. |
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. |
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. |
J Med Chem 60: 5556-5585 (2017) | Emory University | 2D 3D TSV |
| 28586220 | 27 | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 3871-3882 (2017) | Leipzig University | 2D 3D TSV |
| 28558971 | 38 | Fused bi-heteroaryl substituted hydantoin compounds as TACE inhibitors. |
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. |
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. |
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. |
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 H |
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. |
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. |
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. |
Bioorg Med Chem 25: 3815-3826 (2017) | China Pharmaceutical University | 2D 3D TSV |
| 28549889 | 12 | Synthesis and evaluation of novel dual BRD4/HDAC inhibitors. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 3714-3718 (2017) | Istanbul University | 2D 3D TSV |
| 28545814 | 19 | Carboxylated aurone derivatives as potent inhibitors of xanthine oxidase. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 D |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 DP |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
ACS Med Chem Lett 8: 486-491 (2017) | Incyte Corporation | 2D 3D TSV |
| 28523097 | 37 | Similarity- and Substructure-Based Development ofß |
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. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 2742-2745 (2017) | Kitasato University | 2D 3D TSV |
| 28522253 | 83 | Challenges in the development of an M |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 2678-2682 (2017) | USA. | 2D 3D TSV |
| 28512028 | 20 | Evaluation of synthesized coumarin derivatives on aromatase inhibitory activity. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 2838-2848 (2017) | Merck KGaA | 2D 3D TSV |
| 28506585 | 8 | C |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 D |
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. |
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? |
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. |
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). |
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. |
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). |
J Med Chem 60: 4611-4625 (2017) | Astex Pharmaceuticals | 2D 3D TSV |
| 28489950 | 113 | Return of D |
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 D |
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. |
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. |
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. |
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. |
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. |
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 EP |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Biochemistry 56: 2723-2734 (2017) | Hokkaido University | 2D 3D TSV |
| 28479196 | 2 | Conformational control in structure-based drug design. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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). |
J Med Chem 60: 4474-4495 (2017) | University of Bonn | 2D 3D TSV |
| 28465103 | 22 | Benzoxazolinone aryl sulfonamides as potent, selective Na |
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. |
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. |
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. |
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. |
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. |
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. |
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 ET |
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. |
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. |
Bioorg Med Chem Lett 27: 2629-2633 (2017) | Aarhus University | 2D 3D TSV |
| 28460818 | 29 | Neutral macrocyclic factor VIIa inhibitors. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Eur J Med Chem 135: 307-323 (2017) | Sichuan University | 2D 3D TSV |
| 28458135 | 109 | Inhibitors of cytochrome P450 (CYP) 1B1. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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-Xaa |
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. |
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. |
J Med Chem 60: 4173-4184 (2017) | Haisco Pharmaceuticals Group Co. Ltd. | 2D 3D TSV |
| 28447789 | 134 | Exploring the Role of N |
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. |
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. |
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. |
J Med Chem 60: 4458-4473 (2017) | Genentech | 2D 3D TSV |
| 28442260 | 3 | Synthesis of benzoxazole derivatives as interleukin-6 antagonists. |
Bioorg Med Chem 25: 3127-3134 (2017) | Ewha Womans University | 2D 3D TSV |
| 28442253 | 68 | Optimization of M |
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. |
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. |
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-HT |
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. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 2324-2330 (2017) | Punjabi University | 2D 3D TSV |
| 28438540 | 207 | Potent and selective oxytocin receptor agonists without disulfide bridges. |
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. |
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. |
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. |
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. |
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. |
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. |
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 Inhibit |
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. |
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. |
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. |
ACS Med Chem Lett 8: 407-412 (2017) | Peking University | 2D 3D TSV |
| 28435524 | 47 | Pyrano[2,3,4- |
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- |
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. |
Bioorg Med Chem 25: 3223-3234 (2017) | University of Montana | 2D 3D TSV |
| 28434765 | 6 | 4-Connected azabicyclo[5.3.0]decane Smac mimetics-Zn |
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. |
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. |
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. |
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. |
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. |
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. |
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 in vitro antileishmanial activity |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Eur J Med Chem 135: 24-33 (2017) | Ocean University of China | 2D 3D TSV |
| 28426996 | 21 | Design, synthesis, SAR discussion, in vitro and in vivo evaluation of novel selective EGFR modulator to inhibit L858R/T790M double mutants. |
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. |
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. |
J Med Chem 60: 3958-3978 (2017) | Northwestern University | 2D 3D TSV |
| 28421763 | 5 | Synthetic Approaches to the New Drugs Approved During 2015. |
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. |
Eur J Med Chem 134: 281-292 (2017) | Tsinghua University | 2D 3D TSV |
| 28418664 | 32 | Selective I |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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 A |
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. |
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. |
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 Fib |
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. |
Eur J Med Chem 134: 159-184 (2017) | Punjabi University | 2D 3D TSV |
| 28412204 | 27 | A calcineurin antifungal strategy with analogs of FK506. |
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. |
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. |
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. |
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 inhibitors |
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. |
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. |
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. |
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 P2X |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
ACS Chem Biol 12: 1538-1546 (2017) | University of Helsinki | 2D 3D TSV |
| 28404526 | 23 | Stereospecific cholinesterase inhibition by O,S-diethylphenylphosphonothioate. |
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. |
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. |
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. |
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. |
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. |
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. |
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 E |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 in vitro and in vivo. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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 (mGlu |
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. |
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 Na |
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. |
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. |
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. |
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. |
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 M |
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. |
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 EGFR |
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. |
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. |
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. |
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. |
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. |
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. |
Bioorg Chem 72: 80-88 (2017) | Silesian University of Technology | 2D 3D TSV |
| 28380296 | 64 | N |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Eur J Med Chem 132: 294-309 (2017) | China Pharmaceutical University | 2D 3D TSV |
| 28368607 | 26 | Enantiospecific Recognition at the A |
J Med Chem 60: 3372-3382 (2017) | Uppsala University | 2D 3D TSV |
| 28368606 | 5 | Anisucoumaramide, a Bioactive Coumarin from Clausena anisum-olens. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 3335-3351 (2017) | Takeda Pharmaceutical Company Limited | 2D 3D TSV |
| 28355078 | 34 | Discovery of Novel Indazole Derivatives as Orally Available? |
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. |
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. |
Bioorg Med Chem 25: 2609-2616 (2017) | The University of Texas at Austin | 2D 3D TSV |
| 28351594 | 24 | New potent and selective?v? |
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. |
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. |
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. |
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. |
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. |
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. |
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? |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 1943-1948 (2017) | Shenyang Pharmaceutical University | 2D 3D TSV |
| 28343756 | 8 | Inhibition of Malassezia globosa carbonic anhydrase with phenols. |
Bioorg Med Chem 25: 2577-2582 (2017) | University of Tehran | 2D 3D TSV |
| 28342939 | 12 | Recent synthetic and medicinal perspectives of dihydropyrimidinones: A review. |
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 EP |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 166-174 (2017) | Soochow University | 2D 3D TSV |
| 28340913 | 4 | Synthesis, activity and docking studies of phenylpyrimidine-carboxamide Sorafenib derivatives. |
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. |
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 in vivo anti-tumor activity. |
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. |
Bioorg Chem 72: 1-10 (2017) | Warsaw University of Technology | 2D 3D TSV |
| 28339216 | 3 | Embarking on a Chemical Space Odyssey. |
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. |
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. |
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 Deve |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
ACS Med Chem Lett 8: 316-320 (2017) | Takeda Pharmaceuticals | 2D 3D TSV |
| 28337320 | 21 | Discovery and Assessment of Atropisomers of (±)-Lesinurad. |
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. |
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. |
ACS Med Chem Lett 8: 281-286 (2017) | Wayne State University | 2D 3D TSV |
| 28337316 | 16 | Bicyclic Ketone Sulfonamide Compounds. |
ACS Med Chem Lett 8: 278-280 (2017) | Temple University | 2D 3D TSV |
| 28337315 | 22 | Sodium Channel Blockers. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Eur J Med Chem 131: 207-221 (2017) | YachayTech University | 2D 3D TSV |
| 28324649 | 99 | Sulfonamides as Selective Na |
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. |
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. |
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. |
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? |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 P2Y |
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. |
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. |
Bioorg Med Chem 25: 2387-2398 (2017) | China Pharmaceutical University | 2D 3D TSV |
| 28302510 | 7 | Bishomoisoprenoid triazole bisphosphonates as inhibitors of geranylgeranyl diphosphate synthase. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 D |
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. |
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. |
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. |
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. |
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 (S1P |
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. |
Eur J Med Chem 131: 68-80 (2017) | Tripura University | 2D 3D TSV |
| 28288318 | 66 | Coumarin sulfonates: New alkaline phosphatase inhibitors; in vitro and in silico studies. |
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. |
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. |
J Med Chem 60: 2732-2744 (2017) | University of Gdansk | 2D 3D TSV |
| 28287723 | 73 | Sulfonamides as Selective Na |
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. |
ACS Chem Biol 12: 1397-1415 (2017) | Philipps-Universität Marburg | 2D 3D TSV |
| 28287264 | 38 | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Eur J Med Chem 131: 1-13 (2017) | Shenyang Pharmaceutical University | 2D 3D TSV |
| 28283335 | 34 | Discovery of selective ATP-competitive eIF4A3 inhibitors. |
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. |
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. |
J Med Chem 60: 2944-2962 (2017) | High Magnetic Field Laboratory | 2D 3D TSV |
| 28280261 | 84 | Non-kinase targets of protein kinase inhibitors. |
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 P2X |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 2697-2717 (2017) | Shanghai Institute of Materia Medica | 2D 3D TSV |
| 28277280 | 43 | Bortezomib inhibits mammalian carbonic anhydrases. |
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. |
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. |
Bioorg Med Chem 25: 2277-2284 (2017) | University of Tartu | 2D 3D TSV |
| 28274635 | 381 | Identification of novel TACE inhibitors compatible with topical application. |
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. |
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. |
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 into 2-aryl-1,3,4-oxadiazin-5(6H)-one. |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 1789-1794 (2017) | Universidad Nacional de C£rdoba | 2D 3D TSV |
| 28268136 | 130 | Methylpyrrole inhibitors of BET bromodomains. |
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. |
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. |
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. |
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. |
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. |
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. |
Eur J Med Chem 130: 328-335 (2017) | Aristotle University of Thessaloniki | 2D 3D TSV |
| 28259840 | 83 | Quinazoline derivatives as selective CYP1B1 inhibitors. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
Bioorg Med Chem Lett 27: 1576-1583 (2017) | AbbVie Inc. | 2D 3D TSV |
| 28254377 | 3 | Impact of androstane A- and D-ring inversion on 17ß-hydroxysteroid dehydrogenase type 3 inhibitory activity, androgenic effect and metabolic stability. |
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. |
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. |
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. |
Chembiochem 18: 914-920 (2017) | University of Illinois | 2D 3D TSV |
| 28252961 | 13 | Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
J Nat Prod 80: 699-706 (2017) | University of Athens | 2D 3D TSV |
| 28238723 | 39 | Non-steroidal Anti-inflammatory Drugs Are Caspase Inhibitors. |
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. |
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 A |
Bioorg Med Chem 25: 1963-1975 (2017) | Advinus Therapeutics Ltd. | 2D 3D TSV |
| 28238511 | 36 | Comparison of the anion inhibition profiles of theß- and¿-carbonic anhydrases from the pathogenic bacterium Burkholderia pseudomallei. |
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. |
Eur J Med Chem 130: 15-25 (2017) | China Pharmaceutical University | 2D 3D TSV |
| 28237763 | 43 | Continued optimization of the M |
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 andß-amyloid aggregation inhibitory activities as potential agents against Alzheimer's disease. |
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 GABA |
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. |
Bioorg Med Chem 25: 1914-1925 (2017) | Saint Petersburg State University | 2D 3D TSV |
| 28236593 | 6 | Kinase-independent phosphoramidate S1P |
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. |
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. |
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. |
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. |
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. |
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. |
Eur J Med Chem 129: 135-150 (2017) | Peking University | 2D 3D TSV |
| 28234467 | 108 | Development of New Benzenesulfonamides As Potent and Selective Na |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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). |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 D |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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-HT |
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. |
J Med Chem 60: 2470-2484 (2017) | Gedeon Richter Plc | 2D 3D TSV |
| 28209465 | 124 | Identification of highly potent and selective PI3K? inhibitors. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 2271-2286 (2017) | Vernalis (R&D) Ltd. | 2D 3D TSV |
| 28197316 | 54 | Design and Synthesis of Novel, Selective GPR40 AgoPAMs. |
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. |
ACS Med Chem Lett 8: 215-220 (2017) | University of Michigan | 2D 3D TSV |
| 28197313 | 17 | From Dynamic Combinatorial Chemistry to |
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. |
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. |
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. |
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. |
Bioorg Chem 71: 160-169 (2017) | Hanoi University of Pharmacy | 2D 3D TSV |
| 28195723 | 94 | Drug Discovery Targeting Bromodomain-Containing Protein 4. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 ERRß. |
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. |
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. |
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 D |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 CRF |
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. |
Bioorg Med Chem 25: 1600-1607 (2017) | Universidad Nacional Aut£noma de M£xico | 2D 3D TSV |
| 28171725 | 20 | Fluorinated Chaperone-ß-Cyclodextrin Formulations forß-Glucocerebrosidase Activity Enhancement in Neuronopathic Gaucher Disease. |
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. |
Biochemistry 56: 1559-1572 (2017) | University of Cambridge | 2D 3D TSV |
| 28169169 | 8 | DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators. |
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. |
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. |
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. |
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. |
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. |
Chembiochem 18: 782-789 (2017) | Université de Nantes | 2D 3D TSV |
| 28165743 | 37 | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. |
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. |
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. |
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 Receptor·Coactivator Protein-Protein Interaction by (19)F NMR. |
Biochemistry 56: 1062-1074 (2017) | University of Delaware | 2D 3D TSV |
| 28163017 | 12 | Small-Molecule Inhibitors of the SOX18 Transcription Factor. |
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. |
Bioorg Med Chem 25: 1666-1671 (2017) | King Saud University | 2D 3D TSV |
| 28160945 | 12 | In search of new a-glucosidase inhibitors: Imidazolylpyrazole derivatives. |
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. |
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 ß-glucuronidase inhibitors. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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/ß. |
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. |
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. |
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-ß aggregation and monoamine oxidases with high antioxidant potency for Alzheimer's therapy. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
Nat Chem Biol 13: 317-324 (2017) | AbbVie | 2D 3D TSV |
| 28112927 | 34 | Selective Inhibitors of Human Liver Carboxylesterase Based on aß-Lapachone Scaffold: Novel Reagents for Reaction Profiling. |
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. |
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. |
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. |
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. |
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. |
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. |
Cell Chem Biol 24: 182-194 (2017) | The University of Hong Kong | 2D 3D TSV |
| 28111097 | 2 | An Unusual Protector-Protégé Strategy for the Biosynthesis of Purine Nucleoside Antibiotics. |
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. |
Bioorg Chem 70: 229-236 (2017) | COMSATS Institute of Information Technology | 2D 3D TSV |
| 28110869 | 18 | Benzenesulphonamide inhibitors of the cytolytic protein perforin. |
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 mGlu |
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. |
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, in vitro biological evaluation against carbonic anhydrases isoforms I, II, IV and VII and molecular docking studies. |
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. |
Eur J Med Chem 127: 509-520 (2017) | Hangzhou Xixi Hospital | 2D 3D TSV |
| 28109791 | 44 | Identification of a selective inhibitor of transforming growth factorß-activated kinase 1 by biosensor-based screening of focused libraries. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 with |
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 Improved |
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. |
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. |
ACS Med Chem Lett 8: 67-72 (2017) | Bristol-Myers Squibb | 2D 3D TSV |
| 28105275 | 15 | 2-Hydroxypyridine- |
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. |
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 LpPLA |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 humanß |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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. |
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 CB |
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). |
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. |
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. |
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. |
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. |
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. |
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 in vitro active against Glioblastoma. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 1219-1224 (2017) | Tsinghua University | 2D 3D TSV |
| 28074653 | 3 | The Essential Medicinal Chemistry of Curcumin. |
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. |
J Med Chem 60: 913-927 (2017) | Arena Pharmaceuticals | 2D 3D TSV |
| 28072526 | 2 | Type I DNA Topoisomerases. |
J Med Chem 60: 2169-2192 (2017) | University of Bologna | 2D 3D TSV |
| 28069264 | 15 | Synthesis, in vitro ß-glucuronidase inhibitory activity and in silico studies of novel (E)-4-Aryl-2-(2-(pyren-1-ylmethylene)hydrazinyl)thiazoles. |
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. |
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. |
J Med Chem 60: 668-680 (2017) | University College London | 2D 3D TSV |
| 28065501 | 38 | Synthesis, docking, cytotoxicity, and LTA |
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. |
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. |
Bioorg Med Chem 25: 1286-1293 (2017) | Kurukshetra University | 2D 3D TSV |
| 28064141 | 12 | Methoxylated 2'-hydroxychalcones as antiparasitic hit compounds. |
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. |
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-HT |
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. |
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. |
Bioorg Med Chem Lett 27: 398-402 (2017) | Binghamton University | 2D 3D TSV |
| 28057408 | 44 | Dithiocarbamates effectively inhibit theß-carbonic anhydrase from the dandruff-producing fungus Malassezia globosa. |
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. |
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. |
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. |
Chembiochem 18: 864-871 (2017) | X-Chem Pharmaceuticals | 2D 3D TSV |
| 28055204 | 74 | Design, Synthesis of Novel, Potent, Selective, Orally Bioavailable Adenosine A |
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. |
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. |
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. |
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. |
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/[Nle |
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. |
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. |
J Med Chem 60: 658-667 (2017) | The University of Queensland | 2D 3D TSV |
| 28045522 | 76 | Model-Based Discovery of Synthetic Agonists for the Zn |
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. |
ACS Chem Biol 12: 564-573 (2017) | Universitätsklinikum Frankfurt | 2D 3D TSV |
| 28043798 | 46 | A matrix-focused structure-activity and binding site flexibility study of quinolinol inhibitors of botulinum neurotoxin serotype A. |
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. |
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 C |
Bioorg Med Chem Lett 27: 496-500 (2017) | Yonsei University | 2D 3D TSV |
| 28043778 | 3 | Neuritogenic activity of bi-functional bis-tryptoline triazole. |
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. |
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. |
Bioorg Chem 70: 118-125 (2017) | Cumhuriyet University | 2D 3D TSV |
| 28043716 | 18 | Synthesis, molecular docking studies of hybrid benzimidazole as a-glucosidase inhibitor. |
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. |
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. |
Bioorg Med Chem Lett 27: 470-478 (2017) | 3D-2drug, LLC | 2D 3D TSV |
| 28041831 | 39 | Optimization of spirocyclic proline tryptophan hydroxylase-1 inhibitors. |
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. |
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. |
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. |
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 in vitro and in vivo antitumor activities. |
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). |
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. |
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. |
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 4ß-(1,2,4-triazol-3-ylthio)-4-deoxypodophyllotoxin. |
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 EGFR |
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. |
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. |
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-HT |
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. |
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. |
Eur J Med Chem 126: 1056-1070 (2017) | Hangzhou Xixi Hospital | 2D 3D TSV |
| 28026946 | 2 | Monascustin, an Unusual¿-Lactam from Red Yeast Rice. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 857-863 (2017) | Riga Technical University | 2D 3D TSV |
| 28017602 | 2 | A Common Platform for Antibiotic Dereplication and Adjuvant Discovery. |
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. |
Bioorg Med Chem Lett 27: 679-687 (2017) | AstraZeneca | 2D 3D TSV |
| 28012344 | 9 | An efficient anticoagulant candidate: Characterization, synthesis and in vivo study of a fondaparinux analogue Rrt1.17. |
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. |
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. |
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. |
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. |
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. |
Bioorg Med Chem 25: 1004-1013 (2017) | Columbia University | 2D 3D TSV |
| 28011204 | 65 | Structure-guided development of covalent TAK1 inhibitors. |
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. |
Bioorg Med Chem 25: 886-896 (2017) | Shenyang Pharmaceutical University | 2D 3D TSV |
| 28006918 | 2 | Ostalactones A-C,ß- ande-Lactones with Lipase Inhibitory Activity from the Cultured Basidiomycete Stereum ostrea. |
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. |
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. |
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)pyrrolidin |
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. |
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). |
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 IIIß (PI4KB). |
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 IIIß (PI4KB) Inhibitors as Broad-Spectrum Antiviral Agents and Tools for Chemical Biology. |
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. |
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. |
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. |
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. |
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. |
J Med Chem 60: 1262-1271 (2017) | Health& Science University | 2D 3D TSV |
| 28001064 | 16 | Recent Advances in Scaffold Hopping. |
J Med Chem 60: 1238-1246 (2017) | Rheinische Friedrich-Wilhelms-Universit£t | 2D 3D TSV |
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