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28892605 20 Inhibitors of the Diadenosine Tetraphosphate Phosphorylase Rv2613c of Mycobacterium tuberculosis.BDB ACS Chem Biol 12: 2682-2689 (2017) University of Konstanz 2D 3D TSV
28849908 13 Selective Targeting of Bromodomains of the Bromodomain-PHD Fingers Family Impairs Osteoclast Differentiation.BDB ACS Chem Biol 12: 2619-2630 (2017) Oxford University 2D 3D TSV
28841282 2 Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors.BDB ACS Chem Biol 12: 2491-2497 (2017) Istituto Italiano di Tecnologia 2D 3D TSV
28836754 31 Cell Lysate-Based AlphaLISA Deubiquitinase Assay Platform for Identification of Small Molecule Inhibitors.BDB ACS Chem Biol 12: 2399-2407 (2017) University of Delaware 2D 3D TSV
28796488 9 Direct Interaction of Chivosazole F with Actin Elicits Cell Responses Similar to Latrunculin A but Distinct from Chondramide.BDB ACS Chem Biol 12: 2264-2269 (2017) Novartis Pharma AG 2D 3D TSV
28793191 32 Structural Basis of Analog Specificity in PKG I and II.BDB ACS Chem Biol 12: 2388-2398 (2017) Baylor College of Medicine 2D 3D TSV
28719185 21 Small Molecule Enhancement of 20S Proteasome Activity Targets Intrinsically Disordered Proteins.BDB ACS Chem Biol 12: 2240-2247 (2017) Michigan State University 2D 3D TSV
28569147 21 Serendipitous discovery of light-induced (In Situ) formation of an Azo-bridged dimeric sulfonated naphthol as a potent PTP1B inhibitor.BDB BMC Biochem 18: 10 (2017) Concordia University of Wisconsin 2D 3D TSV
28525735 2 Structure-based rational design of self-inhibitory peptides to disrupt the intermolecular interaction between the troponin subunits C and I in neuropathic pain.BDB Bioorg Chem 73: 10-15 (2017) The Affiliated Hospital of Qingdao University 2D 3D TSV
28523115 59 Discovery of Fevipiprant (NVP-QAW039), a Potent and Selective DPEBI ACS Med Chem Lett 8: 582-586 (2017) Novartis Institutes for Biomedical Research 2D 3D TSV
28523111 90 Discovery of Orally Efficacious Tetrahydrobenzimidazoles as TGR5 Agonists for Type 2 Diabetes.EBI ACS Med Chem Lett 8: 560-565 (2017) Janssen Research and Development, LLC 2D 3D TSV
28523109 79 Discovery of GSK2193874: An Orally Active, Potent, and Selective Blocker of Transient Receptor Potential Vanilloid 4.EBI ACS Med Chem Lett 8: 549-554 (2017) GlaxoSmithKline 2D 3D TSV
28523108 113 2-Aminopyrimidine Derivatives as New Selective Fibroblast Growth Factor Receptor 4 (FGFR4) Inhibitors.EBI ACS Med Chem Lett 8: 543-548 (2017) Chinese Academy of Sciences 2D 3D TSV
28523106 1 Discovery of Fluorine-Containing Benzoxazinyl-oxazolidinones for the Treatment of Multidrug Resistant Tuberculosis.EBI ACS Med Chem Lett 8: 533-537 (2017) Peking Union Medical College and Chinese Academy of Medical Sciences 2D 3D TSV
28523102 19 Design and Synthesis of Mercaptoacetamides as Potent, Selective, and Brain Permeable Histone Deacetylase 6 Inhibitors.EBI ACS Med Chem Lett 8: 510-515 (2017) University of Illinois at Chicago 2D 3D TSV
28523101 24 Design and Synthesis of Potent and Selective PIM Kinase Inhibitors by Targeting Unique Structure of ATP-Binding Pocket.EBI ACS Med Chem Lett 8: 504-509 (2017) The University of Tokyo 2D 3D TSV
28523099 5 Identification of New FLT3 Inhibitors That Potently Inhibit AML Cell Lines via an Azo Click-It/Staple-It Approach.EBI ACS Med Chem Lett 8: 492-497 (2017) Purdue University 2D 3D TSV
28523098 28 INCB24360 (Epacadostat), a Highly Potent and Selective Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitor for Immuno-oncology.EBI ACS Med Chem Lett 8: 486-491 (2017) Incyte Corporation 2D 3D TSV
28523097 37 Similarity- and Substructure-Based Development of▀EBI ACS Med Chem Lett 8: 481-485 (2017) Philipps-University Marburg 2D 3D TSV
28523094 4 Modulation of the Inhibitors of Apoptosis Proteins (IAPs) Activities for Cancer Treatment.EBI ACS Med Chem Lett 8: 471-473 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28521172 11 Hetarylcoumarins: Synthesis and biological evaluation as potent a-glucosidase inhibitors.BDB Bioorg Chem 73: 1-9 (2017) Kinnaird College for Women 2D 3D TSV
28501648 14 Tetrahydroacridine derivatives with fluorobenzoic acid moiety as multifunctional agents for Alzheimer's disease treatment.BDB Bioorg Chem 72: 315-322 (2017) Medical University of Lodz 2D 3D TSV
28500957 30 Design & synthesis of novel oxazolone & triazinone derivatives and their biological evaluation as COX-2 inhibitors.BDB Bioorg Chem 72: 308-314 (2017) Cairo University 2D 3D TSV
28481502 8 Efficient Inhibition of SmNACE by Coordination Complexes Is Abolished by S. mansoni Sequestration of Metal.BDB ACS Chem Biol 12: 1787-1795 (2017) CAMB UMR 7199 CNRS-Universite de Strasbourg 2D 3D TSV
28481076 7 Heme Proximal Hydrogen Bonding between His170 and Asp132 Plays an Essential Role in the Heme Degradation Reaction of HutZ from Vibrio cholerae.BDB Biochemistry 56: 2723-2734 (2017) Hokkaido University 2D 3D TSV
28460360 13 Design, synthesis and biological activity of 3-oxoamino-benzenesulfonamides as selective and reversible LSD1 inhibitors.BDB Bioorg Chem 72: 182-189 (2017) China Pharmaceutical University 2D 3D TSV
28460359 25 Synthesis and biological evaluation of benzimidazole derivatives as the G9a Histone Methyltransferase inhibitors that induce autophagy and apoptosis of breast cancer cells.BDB Bioorg Chem 72: 168-181 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28441502 4 Differential Coupling of Binding, ATP Hydrolysis, and Transport of Fluorescent Probes with P-Glycoprotein in Lipid Nanodiscs.BDB Biochemistry 56: 2506-2517 (2017) University of Washington 2D 3D TSV
28440616 7 Discovery and Characterization of a Eukaryotic Initiation Factor 4A-3-Selective Inhibitor That Suppresses Nonsense-Mediated mRNA Decay.BDB ACS Chem Biol 12: 1760-1768 (2017) BC Cancer Agency 2D 3D TSV
28435537 95 Integrated Platform for Expedited Synthesis-Purification-Testing of Small Molecule Libraries.EBI ACS Med Chem Lett 8: 461-465 (2017) AbbVie Inc. 2D 3D TSV
28435536 60 Norbenzomorphan Scaffold: Chemical Tool for Modulating Sigma Receptor-Subtype Selectivity.EBI ACS Med Chem Lett 8: 455-460 (2017) The University of Texas at Austin 2D 3D TSV
28435535 8 Opioid Receptor Activity and Analgesic Potency of DPDPE Peptide Analogues Containing a Xylene Bridge.EBI ACS Med Chem Lett 8: 449-454 (2017) Universit£ di Chieti-Pescara"G. d'Annunzio" 2D 3D TSV
28435533 2 Discovery of Antimalarial Azetidine-2-carbonitriles That InhibitEBI ACS Med Chem Lett 8: 438-442 (2017) Harvard University 2D 3D TSV
28435530 42 Small Molecule Lysyl Oxidase-like 2 (LOXL2) Inhibitors: The Identification of an Inhibitor Selective for LOXL2 over LOX.EBI ACS Med Chem Lett 8: 423-427 (2017) PharmAkea Inc. 2D 3D TSV
28435528 24 Discovery of Highly Selective Inhibitors of the Immunoproteasome Low Molecular Mass Polypeptide 2 (LMP2) Subunit.EBI ACS Med Chem Lett 8: 413-417 (2017) Kezar Life Sciences 2D 3D TSV
28435527 44 Discovery of Highly Potent 2-Sulfonyl-Pyrimidinyl Derivatives for Apoptosis Inhibition and Ischemia Treatment.EBI ACS Med Chem Lett 8: 407-412 (2017) Peking University 2D 3D TSV
28435524 47 Pyrano[2,3,4-EBI ACS Med Chem Lett 8: 390-394 (2017) Polish Academy of Sciences 2D 3D TSV
28435523 9 Discovery of [1,2,3]Triazolo[4,5-EBI ACS Med Chem Lett 8: 384-389 (2017) Key Laboratory of Technology of Drug Preparation (Zhengzhou University) 2D 3D TSV
28425720 3 A Cereblon Modulator (CC-220) with Improved Degradation of Ikaros and Aiolos.BDB J Med Chem 61: 535-542 (2017) Celgene Corporation 2D 3D TSV
28411407 18 New 1,2-diaryl-4-substituted-benzylidene-5-4H-imidazolone derivatives: Design, synthesis and biological evaluation as potential anti-inflammatory and analgesic agents.BDB Bioorg Chem 72: 123-129 (2017) Beni-Suef University; Ibn Sina National College for Medical Studies 2D 3D TSV
28411406 16 Discovery of novel 2-substituted-4-(2-fluorophenoxy) pyridine derivatives possessing pyrazolone and triazole moieties as dual c-Met/VEGFR-2 receptor tyrosine kinase inhibitorsBDB Bioorg Chem 72: 116-122 (2017) China Pharmaceutical University 2D 3D TSV
28406289 4 Phylogenomic Analysis of the Microviridin Biosynthetic Pathway Coupled with Targeted Chemo-Enzymatic Synthesis Yields Potent Protease Inhibitors.BDB ACS Chem Biol 12: 1538-1546 (2017) University of Helsinki 2D 3D TSV
28390994 15 Carbohydrazones as new class of carbonic anhydrase inhibitors: Synthesis, kinetics, and ligand docking studies.BDB Bioorg Chem 72: 89-101 (2017) University of Karachi; Government College University Faisalabad 2D 3D TSV
28390993 46 New hybrid molecules combining benzothiophene or benzofuran with rhodanine as dual COX-1/2 and 5-LOX inhibitors: Synthesis, biological evaluation and docking study.BDB Bioorg Chem 72: 102-115 (2017) Alexandria University 2D 3D TSV
28387506 3 Interaction of Azole-Based Environmental Pollutants with the Coelomic Hemoglobin from Amphitrite ornata: A Molecular Basis for Toxicity.BDB Biochemistry 56: 2294-2303 (2017) North Carolina State University 2D 3D TSV
28384485 1 Synthesis and preliminary biological assay of uridine glycoconjugate derivatives containing amide and/or 1,2,3-triazole linkers.BDB Bioorg Chem 72: 80-88 (2017) Silesian University of Technology 2D 3D TSV
28376304 26 Origins of PDZ Binding Specificity. A Computational and Experimental Study Using NHERF1 and the Parathyroid Hormone Receptor.BDB Biochemistry 56: 2584-2593 (2017) The University of Queensland 2D 3D TSV
28376302 12 Multimodal Recognition of Diverse Peptides by the C-Terminal SH2 Domain of Phospholipase C-┐1 Protein.BDB Biochemistry 56: 2225-2237 (2017) University of Colorado Boulder 2D 3D TSV
28371664 15 Synthesis and study of anti-HIV-1 RT activity of 5-benzoyl-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one derivatives.BDB Bioorg Chem 72: 74-79 (2017) Birla Institute of Technology & Science 2D 3D TSV
28355052 5 Design, Synthesis, and Experimental Validation of Peptide Ligands Targeting Mycobacterium tuberculosis s Factors.BDB Biochemistry 56: 2209-2218 (2017) Indian Institute of Science 2D 3D TSV
28346871 9 Synthesis, in vitro evaluation and molecular docking studies of novel amide linked triazolyl glycoconjugates as new inhibitors of a-glucosidase.BDB Bioorg Chem 72: 11-20 (2017) CSIR-Indian Institute of Chemical Biology 2D 3D TSV
28345895 5 Asymmetric Anchoring Is Required for Efficient O-Loop Opening and Closing in Cytosolic Phosphoenolpyruvate Carboxykinase.BDB Biochemistry 56: 2106-2115 (2017) University of Waterloo 2D 3D TSV
28345882 4 Covalent Allosteric Inactivation of Protein Tyrosine Phosphatase 1B (PTP1B) by an Inhibitor-Electrophile Conjugate.BDB Biochemistry 56: 2051-2060 (2017) University of Missouri 2D 3D TSV
28343940 23 Lithocholic Acid Hydroxyamide Destabilizes Cyclin D1 and Induces G0/G1 Arrest by Inhibiting Deubiquitinase USP2a.BDB Cell Chem Biol 24: 458-470 (2017) Jagiellonian University 2D 3D TSV
28340988 9 Rational design, synthesis, and structure-activity relationships of 5-amino-1H-pyrazole-4-carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors.EBI Bioorg Med Chem 25: 67-74 (2017) Advinus Therapeutics Ltd 2D 3D TSV
28340987 10 Discovery of novel curcumin derivatives targeting xanthine oxidase and urate transporter 1 as anti-hyperuricemic agents.EBI Bioorg Med Chem 25: 166-174 (2017) Soochow University 2D 3D TSV
28340913 4 Synthesis, activity and docking studies of phenylpyrimidine-carboxamide Sorafenib derivatives.EBI Bioorg Med Chem 24: 6166-6173 (2016) Jiangxi Science& Technology Normal University 2D 3D TSV
28340404 12 Synthesis, in vitro antiproliferative activity and kinase profile of new benzimidazole and benzotriazole derivatives.BDB Bioorg Chem 72: 1-10 (2017) Warsaw University of Technology 2D 3D TSV
28337332 41 BMS-933043, a Selectivea7 nAChR Partial Agonist for the Treatment of Cognitive Deficits Associated with Schizophrenia.EBI ACS Med Chem Lett 8: 366-371 (2017) Bristol-Myers Squibb 2D 3D TSV
28337327 18 Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.EBI ACS Med Chem Lett 8: 338-343 (2017) Novartis Institutes for Biomedical Research 2D 3D TSV
28337326 3 Crystal Structures of ERAP2 Complexed with Inhibitors Reveal Pharmacophore Requirements for Optimizing Inhibitor Potency.EBI ACS Med Chem Lett 8: 333-337 (2017) National Center for Scientific Research Demokritos 2D 3D TSV
28337324 14 Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.EBI ACS Med Chem Lett 8: 321-326 (2017) Global Blood Therapeutics, Inc. 2D 3D TSV
28337323 23 Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.EBI ACS Med Chem Lett 8: 316-320 (2017) Takeda Pharmaceuticals 2D 3D TSV
28337320 21 Discovery and Assessment of Atropisomers of (▒)-Lesinurad.EBI ACS Med Chem Lett 8: 299-303 (2017) WuXi AppTec 2D 3D TSV
28337319 28 Bifunctional Inhibitors as a New Tool To Reduce Cancer Cell Invasion by Impairing MMP-9 Homodimerization.EBI ACS Med Chem Lett 8: 293-298 (2017) Universit£ di Pisa 2D 3D TSV
28337317 30 Structural Requirements of HDAC Inhibitors: SAHA Analogues Modified at the C2 Position Display HDAC6/8 Selectivity.EBI ACS Med Chem Lett 8: 281-286 (2017) Wayne State University 2D 3D TSV
28337316 16 Bicyclic Ketone Sulfonamide Compounds.EBI ACS Med Chem Lett 8: 278-280 (2017) Temple University 2D 3D TSV
28337315 22 Sodium Channel Blockers.EBI ACS Med Chem Lett 8: 275-277 (2017) Temple University 2D 3D TSV
28323406 10 Affinity Selection-Mass Spectrometry Identifies a Novel Antibacterial RNA Polymerase Inhibitor.BDB ACS Chem Biol 12: 1346-1352 (2017) Merck & Co., Inc. 2D 3D TSV
28314097 8 Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.BDB ACS Chem Biol 12: 1390-1396 (2017) University of Cambridge 2D 3D TSV
28288109 58 In silico design of novel probes for the atypical opioid receptor MRGPRX2.BDB Nat Chem Biol 13: 529-536 (2017) University of North Carolina 2D 3D TSV
28287700 17 Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.BDB ACS Chem Biol 12: 1397-1415 (2017) Philipps-Universitńt Marburg 2D 3D TSV
28284867 26 Role of the sugar moiety on the opioid receptor binding and conformation of a series of enkephalin neoglycopeptides.EBI Bioorg Med Chem 25: 2260-2265 (2017) Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC) 2D 3D TSV
28283335 34 Discovery of selective ATP-competitive eIF4A3 inhibitors.EBI Bioorg Med Chem 25: 2200-2209 (2017) Takeda Pharmaceutical Company Limited 2D 3D TSV
28280261 84 Non-kinase targets of protein kinase inhibitors.EBI Nat Rev Drug Discov 16: 424-440 (2017) The University of Sydney 2D 3D TSV
28279560 17 Identification of a novel hormone sensitive lipase inhibitor with a reduced potential of reactive metabolites formation.EBI Bioorg Med Chem 25: 2234-2243 (2017) Daiichi Sankyo Co., Ltd. 2D 3D TSV
28274674 93 Design, synthesis and in vitro activity of 1,4-disubstituted piperazines and piperidines as triple reuptake inhibitors.EBI Bioorg Med Chem 25: 2266-2276 (2017) Chonnam National University 2D 3D TSV
28267984 35 Pyridoxine-resveratrol hybrids Mannich base derivatives as novel dual inhibitors of AChE and MAO-B with antioxidant and metal-chelating properties for the treatment of Alzheimer's disease.BDB Bioorg Chem 71: 305-314 (2017) Sichuan University 2D 3D TSV
28266777 4 Exploiting sp(2) -Hybridisation in the Development of Potent 1,5-a-l-Arabinanase Inhibitors.BDB Chembiochem 18: 974-978 (2017) University of Western Australia 2D 3D TSV
28262558 62 Potent and Selective KDM5 Inhibitor Stops Cellular Demethylation of H3K4me3 at Transcription Start Sites and Proliferation of MM1S Myeloma Cells.BDB Cell Chem Biol 24: 371-380 (2017) University of Oxford 2D 3D TSV
28262556 7 Rapid Discovery of Potent and Selective Glycosidase-Inhibiting De Novo Peptides.BDB Cell Chem Biol 24: 381-390 (2017) The University of Tokyo 2D 3D TSV
28259626 90 Perfluorinated hydroxamic acids are potent and selective inhibitors of HDAC-like enzymes from Pseudomonas aeruginosa.EBI Bioorg Med Chem Lett 27: 1508-1512 (2017) University of Applied Sciences Darmstadt 2D 3D TSV
28259376 11 Green synthesis, inhibition studies of yeast a-glucosidase and molecular docking of pyrazolylpyridazine amines.BDB Bioorg Chem 71: 170-180 (2017) University of the Punjab 2D 3D TSV
28258797 32 Synthesis and evaluation of 5-(arylthio)-9H-pyrimido[4,5-b]indole-2,4-diamines as receptor tyrosine kinase and thymidylate synthase inhibitors and as antitumor agents.EBI Bioorg Med Chem Lett 27: 1602-1607 (2017) Duquesne University 2D 3D TSV
28256371 83 Synthesis of bulky-tailed sulfonamides incorporating pyrido[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-1(5H)-yl) moieties and evaluation of their carbonic anhydrases I, II, IV and IX inhibitory effects.EBI Bioorg Med Chem 25: 2210-2217 (2017) University of Wollongong 2D 3D TSV
28254487 15 Synthesis and biological evaluation of C-3 aliphatic coumarins as vitamin K antagonists.EBI Bioorg Med Chem Lett 27: 1598-1601 (2017) Universit£ Claude Bernard Lyon 1 2D 3D TSV
28254486 56 SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.EBI Bioorg Med Chem Lett 27: 1576-1583 (2017) AbbVie Inc. 2D 3D TSV
28254377 3 Impact of androstane A- and D-ring inversion on 17▀-hydroxysteroid dehydrogenase type 3 inhibitory activity, androgenic effect and metabolic stability.EBI Bioorg Med Chem 25: 2065-2073 (2017) CHU de Qu£bec - Research Center 2D 3D TSV
28254166 81 Discovery of novel BTK inhibitors with carboxylic acids.EBI Bioorg Med Chem Lett 27: 1471-1477 (2017) Merck & Co Inc 2D 3D TSV
28253432 3 Spectroscopic and Computational Investigations of Ligand Binding to IspH: Discovery of Non-diphosphate Inhibitors.BDB Chembiochem 18: 914-920 (2017) University of Illinois 2D 3D TSV
28245905 70 Synthesis of readily available fluorophenylalanine derivatives and investigation of their biological activity.BDB Bioorg Chem 71: 244-256 (2017) Charles University 2D 3D TSV
28244987 10 Capzimin is a potent and specific inhibitor of proteasome isopeptidase Rpn11.BDB Nat Chem Biol 13: 486-493 (2017) California Institute of Technology 2D 3D TSV
28242276 45 Synthesis of dihydroimidazole tethered imidazolinethiones and their activity as novel antagonists of the nuclear retinoic acid receptor-related orphan receptors (RORs).EBI Bioorg Med Chem Lett 27: 1608-1610 (2017) Torrey Pines Institute for Molecular Studies 2D 3D TSV
28238723 39 Non-steroidal Anti-inflammatory Drugs Are Caspase Inhibitors.BDB Cell Chem Biol 24: 281-292 (2017) University of Colorado 2D 3D TSV
28238614 6 Synthesis and in vitro biological evaluation of novel quinazoline derivatives.EBI Bioorg Med Chem Lett 27: 1584-1587 (2017) Key Laboratory of the Ministry of Education for Medicinal Resources and Natural Pharmaceutical Chemistry 2D 3D TSV
28238512 54 Design and synthesis of novel, potent and selective hypoxanthine analogs as adenosine AEBI Bioorg Med Chem 25: 1963-1975 (2017) Advinus Therapeutics Ltd. 2D 3D TSV
28238511 36 Comparison of the anion inhibition profiles of the▀- and┐-carbonic anhydrases from the pathogenic bacterium Burkholderia pseudomallei.EBI Bioorg Med Chem 25: 2010-2015 (2017) Istituto di Bioscienze e Biorisorse, CNR 2D 3D TSV
28237763 43 Continued optimization of the MEBI Bioorg Med Chem Lett 27: 1356-1359 (2017) Vanderbilt University School of Medicine 2D 3D TSV
28237559 65 Multifunctional thioxanthone derivatives with acetylcholinesterase, monoamine oxidases and▀-amyloid aggregation inhibitory activities as potential agents against Alzheimer's disease.EBI Bioorg Med Chem 25: 1997-2009 (2017) Sichuan University 2D 3D TSV
28237554 1 Synthesis and pharmacological evaluation of pyrazolo[1,5-a]pyrimidin-7(4H)-one derivatives as potential GABAEBI Bioorg Med Chem 25: 1901-1906 (2017) Universit£ di Firenze 2D 3D TSV
28237553 76 Human carbonic anhydrase inhibitory profile of mono- and bis-sulfonamides synthesized via a direct sulfochlorination of 3- and 4-(hetero)arylisoxazol-5-amine scaffolds.EBI Bioorg Med Chem 25: 1914-1925 (2017) Saint Petersburg State University 2D 3D TSV
28236593 6 Kinase-independent phosphoramidate S1PEBI Bioorg Med Chem Lett 27: 1371-1378 (2017) Cardiff University 2D 3D TSV
28236592 13 Novel conjugates of endoperoxide and 4-anilinoquinazoline as potential anticancer agents.EBI Bioorg Med Chem Lett 27: 1341-1345 (2017) Soochow University 2D 3D TSV
28236449 12 Synthesis, molecular docking and biological evaluation of some newer 2-substituted-4-(benzo[d][1,3]dioxol-5-yl)-6-phenylpyridazin-3(2H)-ones as potential anti-inflammatory and analgesic agents.BDB Bioorg Chem 71: 201-210 (2017) Panjab University 2D 3D TSV
28235702 13 Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds.EBI Eur J Med Chem 129: 287-302 (2017) University of Torino 2D 3D TSV
28233679 2 Synthesis and biological evaluation of novel N3-substituted dihydropyrimidine derivatives as T-type calcium channel blockers and their efficacy as analgesics in mouse models of inflammatory pain.EBI Bioorg Med Chem 25: 1926-1938 (2017) South Dakota State University 2D 3D TSV
28233676 35 Design, synthesis and preliminary biological evaluation of indole-3-carboxylic acid-based skeleton of Bcl-2/Mcl-1 dual inhibitors.EBI Bioorg Med Chem 25: 1939-1948 (2017) Shandong University 2D 3D TSV
28231524 6 Discovery of novel CDK8 inhibitors using multiple crystal structures in docking-based virtual screening.EBI Eur J Med Chem 129: 275-286 (2017) West China Hospital of Sichuan University 2D 3D TSV
28231522 8 Novel 2,3-disubstituted quinazoline-4(3H)-one molecules derived from amino acid linked sulphonamide as a potent malarial antifolates for DHFR inhibition.EBI Eur J Med Chem 129: 251-265 (2017) Affiliated to Sardar Patel University 2D 3D TSV
28228366 2 Leupeptazin, a highly modified tripeptide isolated from cultures of a Streptomyces sp. inhibits cathepsin K.EBI Bioorg Med Chem Lett 27: 1397-1400 (2017) University of British Columbia 2D 3D TSV
28225601 23 Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.BDB Biochemistry 56: 1865-1878 (2017) Stony Brook University 2D 3D TSV
28222243 5 Studies of the Binding of Modest Modulators of the Human Enzyme, Sirtuin 6, by STD NMR.BDB Chembiochem 18: 931-940 (2017) University at Albany 2D 3D TSV
28221775 5 Electrostatic Interactions as Mediators in the Allosteric Activation of Protein Kinase A RIa.BDB Biochemistry 56: 1536-1545 (2017) University of California, San Diego 2D 3D TSV
28216405 31 Design, synthesis and biological evaluation of nonsecosteroidal vitamin DEBI Bioorg Med Chem Lett 27: 1428-1436 (2017) China Pharmaceutical University 2D 3D TSV
28216404 60 Discovery of novel substituted octahydropyrrolo[3,4-c]pyrroles as dual orexin receptor antagonists for insomnia treatment.EBI Bioorg Med Chem Lett 27: 1458-1462 (2017) WuXi AppTec (Shanghai) Co. Ltd. 2D 3D TSV
28216403 108 Investigation of orexin-2 selective receptor antagonists: Structural modifications resulting in dual orexin receptor antagonists.EBI Bioorg Med Chem Lett 27: 1364-1370 (2017) Merck& Co. 2D 3D TSV
28215783 7 Synthesis and biological evaluation of potential inhibitors of the cysteine proteases cruzain and rhodesain designed by molecular simplification.EBI Bioorg Med Chem 25: 1889-1900 (2017) Universidade Federal de Minas Gerais 2D 3D TSV
28215601 21 Design and synthesis of quinazoline-3,4-(4H)-diamine endowed with thiazoline moiety as new class for DPP-4 and DPPH inhibitor.BDB Bioorg Chem 71: 181-191 (2017) Jamia Hamdard (Hamdard University) 2D 3D TSV
28214075 30 Asymmetric total synthesis of tetrahydroprotoberberine derivatives and evaluation of their binding affinities at dopamine receptors.EBI Bioorg Med Chem Lett 27: 1437-1440 (2017) Harvard Medical School 2D 3D TSV
28213282 57 Design, synthesis and biological evaluation of thienopyrimidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors.EBI Eur J Med Chem 128: 293-299 (2017) Chinese Academy of Sciences 2D 3D TSV
28209257 23 Synthesis and evaluation of N-(benzofuran-5-yl)aromaticsulfonamide derivatives as novel HIF-1 inhibitors that possess anti-angiogenic potential.EBI Bioorg Med Chem 25: 1737-1746 (2017) China Pharmaceutical University 2D 3D TSV
28208018 26 Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase.EBI J Med Chem 60: 2119-2134 (2017) McGill University 2D 3D TSV
28202316 3 An epigenetic modifier induces production of (10'S)-verruculide B, an inhibitor of protein tyrosine phosphatases by Phoma sp. nov. LG0217, a fungal endophyte of Parkinsonia microphylla.EBI Bioorg Med Chem 25: 1860-1866 (2017) University of Arizona 2D 3D TSV
28197316 54 Design and Synthesis of Novel, Selective GPR40 AgoPAMs.EBI ACS Med Chem Lett 8: 221-226 (2017) Merck Research Laboratories 2D 3D TSV
28197315 10 Affinity-Based Selectivity Profiling of an In-Class Selective Competitive Inhibitor of Acyl Protein Thioesterase 2.EBI ACS Med Chem Lett 8: 215-220 (2017) University of Michigan 2D 3D TSV
28197313 17 From Dynamic Combinatorial Chemistry toEBI ACS Med Chem Lett 8: 206-210 (2017) Universit£ Libre de Bruxelles (ULB) 2D 3D TSV
28197309 40 Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors.EBI ACS Med Chem Lett 8: 185-190 (2017) Global Blood Therapeutics 2D 3D TSV
28196708 26 Design, synthesis and biological evaluation of 2,4-disubstituted oxazole derivatives as potential PDE4 inhibitors.EBI Bioorg Med Chem 25: 1852-1859 (2017) South China Agricultural University 2D 3D TSV
28196613 34 Potent and Selective EphA4 Agonists for the Treatment of ALS.BDB Cell Chem Biol 24: 293-305 (2017) Sanford-Burnham-Prebys Medical Discovery Institute 2D 3D TSV
28196602 16 Novel N-hydroxybenzamides incorporating 2-oxoindoline with unexpected potent histone deacetylase inhibitory effects and antitumor cytotoxicity.BDB Bioorg Chem 71: 160-169 (2017) Hanoi University of Pharmacy 2D 3D TSV
28195704 47 Highly Potent Cell-Permeable and Impermeable NanoLuc Luciferase Inhibitors.BDB ACS Chem Biol 12: 1028-1037 (2017) Promega Biosciences LLC 2D 3D TSV
28192710 9 Rational design of reversible inhibitors for trehalose 6-phosphate phosphatases.EBI Eur J Med Chem 128: 274-286 (2017) University of New Mexico 2D 3D TSV
28190654 24 Discovery and optimization of benzimidazole derivatives as a novel chemotype of farnesoid X receptor (FXR) antagonists.EBI Bioorg Med Chem 25: 1787-1794 (2017) Hiroshima International University 2D 3D TSV
28190653 11 Discovery and dimeric approach of novel Natriuretic Peptide Receptor A (NPR-A) agonists.EBI Bioorg Med Chem 25: 1762-1769 (2017) Asubio Pharma Co., Ltd 2D 3D TSV
28190652 26 Novel 6-methoxycarbonyl indolinones bearing a pyrrole Mannich base moiety as angiokinase inhibitors.EBI Bioorg Med Chem 25: 1778-1786 (2017) Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) 2D 3D TSV
28190634 26 Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.EBI Bioorg Med Chem Lett 27: 1478-1483 (2017) Lilly Research Laboratories 2D 3D TSV
28189906 25 Dregamine and tabernaemontanine derivatives as ABCB1 modulators on resistant cancer cells.EBI Eur J Med Chem 128: 247-257 (2017) Universidade de Lisboa 2D 3D TSV
28189905 35 New tacrine-derived AChE/BuChE inhibitors: Synthesis and biological evaluation of 5-amino-2-phenyl-4H-pyrano[2,3-b]quinoline-3-carboxylates.EBI Eur J Med Chem 128: 237-246 (2017) University of Mazandaran 2D 3D TSV
28189420 28 3,4-Dihydroquinazoline derivatives inhibit the activities of cholinesterase enzymes.EBI Bioorg Med Chem Lett 27: 1179-1185 (2017) Kyung Hee University 2D 3D TSV
28189419 20 Furanoterpenes, new types of protein tyrosine phosphatase 1B inhibitors, from two Indonesian marine sponges, Ircinia and Spongia spp.EBI Bioorg Med Chem Lett 27: 1159-1161 (2017) Tohoku Medical and Pharmaceutical University 2D 3D TSV
28189393 24 Identification of novel inverse agonists of estrogen-related receptors ERR┐ and ERR▀.EBI Bioorg Med Chem 25: 1585-1599 (2017) The Beckman Research Institute 2D 3D TSV
28188065 9 Selective inhibition of monoamine oxidase A by purpurin, an anthraquinone.EBI Bioorg Med Chem Lett 27: 1136-1140 (2017) Sunchon National University 2D 3D TSV
28187957 8 Discovery of N-(2-aminoethyl)-N-benzyloxyphenyl benzamides: New potent Trypanosoma brucei inhibitors.EBI Bioorg Med Chem 25: 1571-1584 (2017) University of Washington 2D 3D TSV
28186757 66 Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.EBI J Med Chem 60: 1693-1715 (2017) European Institute of Oncology 2D 3D TSV
28186755 85 Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration.EBI J Med Chem 60: 1673-1692 (2017) European Institute of Oncology 2D 3D TSV
28186750 11 "Addition" and"Subtraction": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors.EBI J Med Chem 60: 2155-2161 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28186725 42 Small Molecules Engage Hot Spots through Cooperative Binding To Inhibit a Tight Protein-Protein Interaction.BDB Biochemistry 56: 1768-1784 (2017) Indiana University School of Medicine 2D 3D TSV
28185720 42 Discovery of phenyl acetamides as potent and selective GPR119 agonists.EBI Bioorg Med Chem Lett 27: 1124-1128 (2017) Merck& Co. 2D 3D TSV
28182990 8 Design, synthesis and biological evaluation of novel non-peptide boronic acid derivatives as proteasome inhibitors.EBI Eur J Med Chem 128: 180-191 (2017) China Pharmaceutical University 2D 3D TSV
28182408 126 Design, Synthesis, Structure-Activity Relationship Studies, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Modeling of a Series of O-Biphenyl Carbamates as Dual Modulators of Dopamine D3 Receptor and Fatty Acid Amide Hydrolase.EBI J Med Chem 60: 2287-2304 (2017) Universit£ di Bologna 2D 3D TSV
28181383 13 Slowly on, Slowly off: Bisubstrate-Analogue Conjugates of 5-Iodotubercidin and Histone H3 Peptide Targeting Protein Kinase Haspin.BDB Chembiochem 18: 790-798 (2017) University of Tartu 2D 3D TSV
28181373 14 Characterisation of Photoaffinity-Based Chemical Probes by Fluorescence Imaging and Native-State Mass Spectrometry.BDB Chembiochem 18: 739-754 (2017) Griffith University 2D 3D TSV
28177228 51 Design, Synthesis, and Biological Evaluation of Coupled Bioactive Scaffolds as Potential Anticancer Agents for Dual Targeting of Dihydrofolate Reductase and Thioredoxin Reductase.EBI J Med Chem 60: 1734-1745 (2017) National University of Singapore 2D 3D TSV
28174108 12 Parallel fluorescent probe synthesis based on the large-scale preparation of BODIPY FL propionic acid.EBI Bioorg Med Chem Lett 27: 1145-1148 (2017) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
28174105 9 Physapubescin, a natural withanolide as a kidney-type glutaminase (KGA) inhibitor.EBI Bioorg Med Chem Lett 27: 1243-1246 (2017) Huazhong University of Science and Technology 2D 3D TSV
28174066 23 Discovery of 4-chloro-2-(2,4-dichloro-6-methylphenoxy)-1-methyl-7-(pentan-3-yl)-1H-benzimidazole, a novel CRFEBI Bioorg Med Chem 25: 1556-1570 (2017) Takeda Pharmaceutical Company Ltd. 2D 3D TSV
28174065 7 Synthesis of new derivatives of 21-imidazolyl-16-dehydropregnenolone as inhibitors of 5a-reductase 2 and with cytotoxic activity in cancer cells.EBI Bioorg Med Chem 25: 1600-1607 (2017) Universidad Nacional Aut£noma de M£xico 2D 3D TSV
28171725 20 Fluorinated Chaperone-▀-Cyclodextrin Formulations for▀-Glucocerebrosidase Activity Enhancement in Neuronopathic Gaucher Disease.EBI J Med Chem 60: 1829-1842 (2017) University of Sevilla 2D 3D TSV
28169518 6 Fragment Profiling Approach to Inhibitors of the Orphan M. tuberculosis P450 CYP144A1.BDB Biochemistry 56: 1559-1572 (2017) University of Cambridge 2D 3D TSV
28169168 1 Piceatannol, a natural trans-stilbene compound, inhibits human glyoxalase I.EBI Bioorg Med Chem Lett 27: 1169-1174 (2017) Tokyo University of Science 2D 3D TSV
28169167 137 Design and synthesis of a novel series of 4-heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes asa7 nicotinic receptor agonists 2. Development of 4-heteroaryl SAR.EBI Bioorg Med Chem Lett 27: 1261-1266 (2017) Bristol-Myers Squibb Pharmaceutical Research Institute 2D 3D TSV
28169164 19 Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.EBI Bioorg Med Chem Lett 27: 1311-1315 (2017) Takeda California 2D 3D TSV
28169162 86 Discovery of AAT-008, a novel, potent, and selective prostaglandin EP4 receptor antagonist.EBI Bioorg Med Chem Lett 27: 1186-1192 (2017) AskAt Inc. 2D 3D TSV
28166391 18 Lactosamine-Based Derivatives as Tools to Delineate the Biological Functions of Galectins: Application to Skin Tissue Repair.BDB Chembiochem 18: 782-789 (2017) UniversitÚ de Nantes 2D 3D TSV
28165743 37 Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.EBI J Med Chem 60: 2037-2051 (2017) Dart Neuroscience LLC 2D 3D TSV
28165742 14 Identification of Novel Triazole-Based Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors Endowed with Antiproliferative and Antiinflammatory Activity.EBI J Med Chem 60: 1768-1792 (2017) Universit£ degli Studi del Piemonte Orientale"A. Avogadro" 2D 3D TSV
28165218 5 Perfluoro-tert-butyl Homoserine Is a Helix-Promoting, Highly Fluorinated, NMR-Sensitive Aliphatic Amino Acid: Detection of the Estrogen ReceptorĚCoactivator Protein-Protein Interaction by (19)F NMR.BDB Biochemistry 56: 1062-1074 (2017) University of Delaware 2D 3D TSV
28163017 12 Small-Molecule Inhibitors of the SOX18 Transcription Factor.BDB Cell Chem Biol 24: 346-359 (2017) The University of Queensland 2D 3D TSV
28161252 64 Synthesis and biological evaluation of cyclic imides incorporating benzenesulfonamide moieties as carbonic anhydrase I, II, IV and IX inhibitors.EBI Bioorg Med Chem 25: 1666-1671 (2017) King Saud University 2D 3D TSV
28160945 12 In search of new a-glucosidase inhibitors: Imidazolylpyrazole derivatives.BDB Bioorg Chem 71: 102-109 (2017) University of the Punjab; Kinnaird College for Women 2D 3D TSV
28160944 6 Dihydropyrimidinone-isatin hybrids as novel non-nucleoside HIV-1 reverse transcriptase inhibitors.BDB Bioorg Chem 70: 256-266 (2017) Jaipur National University 2D 3D TSV
28160943 20 Synthesis and in silico studies of novel sulfonamides having oxadiazole ring: As ▀-glucuronidase inhibitors.BDB Bioorg Chem 71: 86-96 (2017) Universiti Teknologi MARA (UiTM) 2D 3D TSV
28159414 15 The juxtamembrane region of TrkA kinase is critical for inhibitor selectivity.EBI Bioorg Med Chem Lett 27: 1233-1236 (2017) Osaka Prefecture University 2D 3D TSV
28157311 11 Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors.EBI J Med Chem 60: 1946-1958 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28157283 7 Active Site Binding Is Not Sufficient for Reductive Deiodination by Iodotyrosine Deiodinase.BDB Biochemistry 56: 1130-1139 (2017) Johns Hopkins University 2D 3D TSV
28152426 3 Design and synthesis of a new series of 3,5-disubstituted isoxazoles active against Trypanosoma cruzi and Leishmania amazonensis.EBI Eur J Med Chem 128: 25-35 (2017) Federal University of Santa Catarina 2D 3D TSV
28151659 89 Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.EBI J Med Chem 60: 1247-1261 (2017) Queen Mary University of London 2D 3D TSV
28151653 35 Full Sequence Amino Acid Scanning of┐-Defensin RTD-1 Yields a Potent Anthrax Lethal Factor Protease Inhibitor.EBI J Med Chem 60: 1916-1927 (2017) State University of New York 2D 3D TSV
28148462 124 Exploration of phenylpropanoic acids as agonists of the free fatty acid receptor 4 (FFA4): Identification of an orally efficacious FFA4 agonist.EBI Bioorg Med Chem Lett 27: 1278-1283 (2017) GlaxoSmithKline 2D 3D TSV
28146629 65 Identification of High-Potency Human TLR8 and Dual TLR7/TLR8 Agonists in Pyrimidine-2,4-diamines.EBI J Med Chem 60: 2084-2098 (2017) University of Minnesota 2D 3D TSV
28145708 66 Identification of Triazolothiadiazoles as Potent Inhibitors of the dCTP Pyrophosphatase 1.EBI J Med Chem 60: 2148-2154 (2017) Karolinska Institutet 2D 3D TSV
28143690 12 Inhibition of veratridine-induced delayed inactivation of the voltage-sensitive sodium channel by synthetic analogs of crambescin B.EBI Bioorg Med Chem Lett 27: 1247-1251 (2017) Tohoku University 2D 3D TSV
28143657 22 Substituted furans as potent lipoxygenase inhibitors: Synthesis, in vitro and molecular docking studies.BDB Bioorg Chem 71: 97-101 (2017) CSIR - Indian Institute of Chemical Biology 2D 3D TSV
28140585 52 Discovery of 2-((3-Acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide (CHMFL-BMX-078) as a Highly Potent and Selective Type II Irreversible Bone Marrow Kinase in the X Chromosome (BMX) Kinase Inhibitor.EBI J Med Chem 60: 1793-1816 (2017) High Magnetic Field Laboratory 2D 3D TSV
28139246 22 Facile dimethyl amino group triggered cyclic sulfonamides synthesis and evaluation as alkaline phosphatase inhibitors.BDB Bioorg Chem 71: 10-18 (2017) University of Karachi 2D 3D TSV
28135237 12 The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.BDB Nat Chem Biol 13: 389-395 (2017) AbbVie Inc. 2D 3D TSV
28135235 71 An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of EED.BDB Nat Chem Biol 13: 381-388 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28135088 1 Role of Reactive Oxygen Species (ROS) in Therapeutics and Drug Resistance in Cancer and Bacteria.EBI J Med Chem 60: 3221-3240 (2017) Case Western Reserve University 2D 3D TSV
28135068 9 Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.BDB ACS Chem Biol 12: 825-832 (2017) Exonate Ltd 2D 3D TSV
28134508 18 Synthetic Triterpenoid Inhibition of Human Ghrelin O-Acyltransferase: The Involvement of a Functionally Required Cysteine Provides Mechanistic Insight into Ghrelin Acylation.BDB Biochemistry 56: 919-931 (2017) Syracuse University 2D 3D TSV
28131715 10 Design, synthesis and evaluation of antiproliferative activity of melanoma-targeted histone deacetylase inhibitors.EBI Bioorg Med Chem Lett 27: 744-749 (2017) Georgia Institute of Technology 2D 3D TSV
28131714 119 Indolyl-naphthyl-maleimides as potent and selective inhibitors of protein kinase C-a/▀.EBI Bioorg Med Chem Lett 27: 781-786 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28131713 75 Discovery of MK-1832, a Kv1.5 inhibitor with improved selectivity and pharmacokinetics.EBI Bioorg Med Chem Lett 27: 1062-1069 (2017) Merck Research Laboratories 2D 3D TSV
28131711 12 Discovery and biological evaluation of some (1H-1,2,3-triazol-4-yl)methoxybenzaldehyde derivatives containing an anthraquinone moiety as potent xanthine oxidase inhibitors.EBI Bioorg Med Chem Lett 27: 729-732 (2017) China Medical University 2D 3D TSV
28131710 22 DL-3-n-butylphthalide-Edaravone hybrids as novel dual inhibitors of amyloid-▀ aggregation and monoamine oxidases with high antioxidant potency for Alzheimer's therapy.EBI Bioorg Med Chem Lett 27: 718-722 (2017) Sichuan University 2D 3D TSV
28131094 66 New quinolinic derivatives as melatonergic ligands: Synthesis and pharmacological evaluation.EBI Eur J Med Chem 127: 621-631 (2017) Universit£ de Lille 2D 3D TSV
28129991 2 Identification of allosteric binding sites for PI3Ka oncogenic mutant specific inhibitor design.EBI Bioorg Med Chem 25: 1481-1486 (2017) Johns Hopkins University School of Medicine 2D 3D TSV
28129980 4 Discovery of furan carboxylate derivatives as novel inhibitors of ATP-citrate lyase via virtual high-throughput screening.EBI Bioorg Med Chem Lett 27: 929-935 (2017) Harvard Medical School 2D 3D TSV
28128954 2 Design, Synthesis, and Evaluation of Isaindigotone Derivatives To Downregulate c-myc Transcription via Disrupting the Interaction of NM23-H2 with G-Quadruplex.EBI J Med Chem 60: 1292-1308 (2017) Sun Yat-sen University 2D 3D TSV
28126517 7 Escape from adamantane: Scaffold optimization of novel P2X7 antagonists featuring complex polycycles.EBI Bioorg Med Chem Lett 27: 759-763 (2017) Universitat de Barcelona 2D 3D TSV
28126440 58 Activation of anti-oxidant Nrf2 signaling by substituted trans stilbenes.EBI Bioorg Med Chem 25: 1423-1430 (2017) University of New Mexico 2D 3D TSV
28126439 27 Design, synthesis and evaluation of some N-methylenebenzenamine derivatives as selective acetylcholinesterase (AChE) inhibitor and antioxidant to enhance learning and memory.EBI Bioorg Med Chem 25: 1471-1480 (2017) Indian Institute of Technology (Banaras Hindu University) 2D 3D TSV
28126289 11 Synthesis, biological evaluation and in silico studies of 5-(3-methoxybenzylidene)thiazolidine-2,4-dione analogues as PTP1B inhibitors.BDB Bioorg Chem 71: 1-9 (2017) Panjab University 2D 3D TSV
28126287 50 Synthesis, biological evaluation and docking studies of 2,3-dihydroquinazolin-4(1H)-one derivatives as inhibitors of cholinesterases.BDB Bioorg Chem 70: 237-244 (2017) University of Sargodha 2D 3D TSV
28124907 3 Discovery and Synthesis of a Phosphoramidate Prodrug of a Pyrrolo[2,1-f][triazin-4-amino] Adenine C-Nucleoside (GS-5734) for the Treatment of Ebola and Emerging Viruses.EBI J Med Chem 60: 1648-1661 (2017) Gilead Sciences, Inc. 2D 3D TSV
28122186 2 Design, Palladium-Catalyzed Synthesis, and Biological Investigation of 2-Substituted 3-Aroylquinolin-4(1H)-ones as Inhibitors of the Hedgehog Signaling Pathway.EBI J Med Chem 60: 1469-1477 (2017) Sapienza University 2D 3D TSV
28118956 150 Design and synthesis of potent substrate-based inhibitors of the Trypanosoma cruzi dihydroorotate dehydrogenase.EBI Bioorg Med Chem 25: 1465-1470 (2017) Nagasaki University 2D 3D TSV
28118010 11 Inhibitors of Influenza Virus Polymerase Acidic (PA) Endonuclease: Contemporary Developments and Perspectives.EBI J Med Chem 60: 3533-3551 (2017) Shandong University 2D 3D TSV
28117994 21 Novel Selective Estrogen Receptor Downregulators (SERDs) Developed against Treatment-Resistant Breast Cancer.EBI J Med Chem 60: 1325-1342 (2017) University of Illinois College of Pharmacy 2D 3D TSV
28117205 13 Synthesis and biological evaluation of a water-soluble phosphate prodrug salt and structural analogues of KGP94, a lead inhibitor of cathepsin L.EBI Bioorg Med Chem Lett 27: 1304-1310 (2017) Baylor University 2D 3D TSV
28117203 27 Benzoflavones as cholesterol esterase inhibitors: Synthesis, biological evaluation and docking studies.EBI Bioorg Med Chem Lett 27: 850-854 (2017) Guru Nanak Dev University 2D 3D TSV
28117121 9 Design, synthesis, molecular modeling and anti-hyperglycemic evaluation of novel quinoxaline derivatives as potential PPAR┐ and SUR agonists.EBI Bioorg Med Chem 25: 1496-1513 (2017) Al-Azhar University 2D 3D TSV
28114273 8 The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.BDB Nat Chem Biol 13: 317-324 (2017) AbbVie 2D 3D TSV
28112927 34 Selective Inhibitors of Human Liver Carboxylesterase Based on a▀-Lapachone Scaffold: Novel Reagents for Reaction Profiling.EBI J Med Chem 60: 1568-1579 (2017) St. Jude Children's Research Hospital 2D 3D TSV
28112925 44 Highly Potent Non-Carboxylic Acid Autotaxin Inhibitors Reduce Melanoma Metastasis and Chemotherapeutic Resistance of Breast Cancer Stem Cells.EBI J Med Chem 60: 1309-1324 (2017) University of Tennessee Health Science Center 2D 3D TSV
28111158 100 Synthesis of isoxazole-containing sulfonamides with potent carbonic anhydrase II and VII inhibitory properties.EBI Bioorg Med Chem 25: 1456-1464 (2017) Abant Izzet Baysal University 2D 3D TSV
28111141 58 The design and synthesis of novel spirocyclic heterocyclic sulfone ROMK inhibitors as diuretics.EBI Bioorg Med Chem Lett 27: 1109-1114 (2017) Merck& Co. Inc. 2D 3D TSV
28111140 24 Discovery of core-structurally novel PTP1B inhibitors with specific selectivity containing oxindole-fused spirotetrahydrofurochroman by one-pot reaction.EBI Bioorg Med Chem Lett 27: 1105-1108 (2017) East China Normal University 2D 3D TSV
28111099 4 Talaromyces marneffei Mp1p Is a Virulence Factor that Binds and Sequesters a Key Proinflammatory Lipid to Dampen Host Innate Immune Response.BDB Cell Chem Biol 24: 182-194 (2017) The University of Hong Kong 2D 3D TSV
28111097 2 An Unusual Protector-ProtÚgÚ Strategy for the Biosynthesis of Purine Nucleoside Antibiotics.BDB Cell Chem Biol 24: 171-181 (2017) Wuhan University 2D 3D TSV
28110961 26 Synthesis, characterization and biological evaluation of novel chalcone sulfonamide hybrids as potent intestinal alkaline phosphatase inhibitors.BDB Bioorg Chem 70: 229-236 (2017) COMSATS Institute of Information Technology 2D 3D TSV
28110869 18 Benzenesulphonamide inhibitors of the cytolytic protein perforin.EBI Bioorg Med Chem Lett 27: 1050-1054 (2017) University of Auckland 2D 3D TSV
28109949 10 Positional isomers of bispyridine benzene derivatives induce efficacy changes on mGluEBI Eur J Med Chem 127: 567-576 (2017) Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) 2D 3D TSV
28109947 424 Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.EBI Eur J Med Chem 127: 531-553 (2017) Washington University School of Medicine 2D 3D TSV
28109946 84 Novel indolin-2-one-based sulfonamides as carbonic anhydrase inhibitors: Synthesis, inávitro biological evaluation against carbonic anhydrases isoforms I, II, IV and VII and molecular docking studies.EBI Eur J Med Chem 127: 521-530 (2017) Kafrelsheikh University 2D 3D TSV
28109945 25 Discovery of a series of N-(5-(quinolin-6-yl)pyridin-3-yl)benzenesulfonamides as PI3K/mTOR dual inhibitors.EBI Eur J Med Chem 127: 509-520 (2017) Hangzhou Xixi Hospital 2D 3D TSV
28109791 44 Identification of a selective inhibitor of transforming growth factor▀-activated kinase 1 by biosensor-based screening of focused libraries.EBI Bioorg Med Chem Lett 27: 1031-1036 (2017) Chugai Pharmaceutical Co., Ltd. 2D 3D TSV
28109789 22 Synthesis and structure-activity relationship studies of phenolic hydroxyl derivatives based on quinoxalinone as aldose reductase inhibitors with antioxidant activity.EBI Bioorg Med Chem Lett 27: 887-892 (2017) Beijing Institute of Technology 2D 3D TSV
28109788 19 Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity.EBI Bioorg Med Chem Lett 27: 1026-1030 (2017) China Pharmaceutical University 2D 3D TSV
28109786 1 A tetramic acid derivative with protein tyrosine phosphatase 1B inhibitory activity and a new nortriterpene glycoside from the Indonesian marine sponge Petrosia sp.EBI Bioorg Med Chem Lett 27: 999-1002 (2017) Tohoku Medical and Pharmaceutical University 2D 3D TSV
28108251 50 Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3Kd inhibitors.EBI Bioorg Med Chem Lett 27: 855-861 (2017) Bristol-Myers Squibb 2D 3D TSV
28108249 22 Synthesis and biological evaluation of thiazole derivatives as novel USP7 inhibitors.EBI Bioorg Med Chem Lett 27: 845-849 (2017) China Pharmaceutical University 2D 3D TSV
28107736 53 Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors.EBI Eur J Med Chem 127: 470-492 (2017) NTZ Lab Ltd. 2D 3D TSV
28105289 51 Development of 4-Heteroarylamino-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octanes] asa7 Nicotinic Receptor Agonists.EBI ACS Med Chem Lett 8: 133-137 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28105288 32 Discovery of Spirocyclic Aldosterone Synthase Inhibitors as Potential Treatments for Resistant Hypertension.EBI ACS Med Chem Lett 8: 128-132 (2017) Merck Research Laboratories 2D 3D TSV
28105287 19 Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules.EBI ACS Med Chem Lett 8: 124-127 (2017) Yale University 2D 3D TSV
28105286 65 Discovery of a Potent, Selective, and Orally Available PI3Kd Inhibitor for the Treatment of Inflammatory Diseases.EBI ACS Med Chem Lett 8: 118-123 (2017) Rhône-Poulenc Rorer 2D 3D TSV
28105285 1 Structural Basis for the Effective Myostatin Inhibition of the Mouse Myostatin Prodomain-Derived Minimum Peptide.EBI ACS Med Chem Lett 8: 113-117 (2017) Tokyo University of Pharmacy and Life Sciences 2D 3D TSV
28105284 55 Discovery of Novel Seven-Membered Prostacyclin Analogues as Potent and Selective Prostaglandin FP and EP3 Dual Agonists.EBI ACS Med Chem Lett 8: 107-112 (2017) Ono Pharmaceutical Co., Ltd. 2D 3D TSV
28105283 6 Rational Design of a Boron-Modified Triphenylethylene (GLL398) as an Oral Selective Estrogen Receptor Downregulator.EBI ACS Med Chem Lett 8: 102-106 (2017) Xavier University of Louisiana 2D 3D TSV
28105282 95 Discovery of Chromane Propionic Acid Analogues as Selective Agonists of GPR120 withEBI ACS Med Chem Lett 8: 96-101 (2017) Merck& Co. 2D 3D TSV
28105280 39 GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an ImprovedEBI ACS Med Chem Lett 8: 84-89 (2017) Genentech, Inc. 2D 3D TSV
28105278 10 Hydrazone Linker as a Useful Tool for Preparing Chimeric Peptide/Nonpeptide Bifunctional Compounds.EBI ACS Med Chem Lett 8: 73-77 (2017) Mossakowski Medical Research Centre Polish Academy of Sciences 2D 3D TSV
28105277 33 Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.EBI ACS Med Chem Lett 8: 67-72 (2017) Bristol-Myers Squibb 2D 3D TSV
28105275 15 2-Hydroxypyridine-EBI ACS Med Chem Lett 8: 55-60 (2017) Univ. Grenoble-Alpes/CNRS 2D 3D TSV
28105274 108 Design, Synthesis, and Evaluation of Novel and Selective G-protein Coupled Receptor 120 (GPR120) Spirocyclic Agonists.EBI ACS Med Chem Lett 8: 49-54 (2017) Merck& Co. 2D 3D TSV
28105273 3 Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLAEBI ACS Med Chem Lett 8: 43-48 (2017) University of Strathclyde 2D 3D TSV
28105269 4 Electrophilic Helical Peptides That Bond Covalently, Irreversibly, and Selectively in a Protein-Protein Interaction Site.EBI ACS Med Chem Lett 8: 22-26 (2017) The University of Queensland 2D 3D TSV
28105268 10 Great Therapeutic Potential of Peptidylarginine Deiminase 4 (PAD4) Inhibitors: Treatment of Rheumatoid Arthritis, Epigenetic Tools, Regulation of Pluripotency in Stem Cells, and More.EBI ACS Med Chem Lett 8: 19-21 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28105267 5 Potential Treatment of Cognitive Impairment in Schizophrenia by Phosphodiesterase 2 (PDE2) Inhibitors.EBI ACS Med Chem Lett 8: 17-18 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28105265 6 Targeting the Inhibition of Tryptophan 2,3-Dioxygenase (TDO-2) for Cancer Treatment.EBI ACS Med Chem Lett 8: 11-13 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28105264 6 Potential of Renal Outer Medullary Potassium (ROMK) Channel as Treatments for Hypertension and Heart Failure.EBI ACS Med Chem Lett 8: 9-10 (2017) Therachem Research Medilab (India) Pvt. Ltd. 2D 3D TSV
28103033 10 Design, Synthesis, and Biological Evaluation of Small, High-Affinity Siglec-7 Ligands: Toward Novel Inhibitors of Cancer Immune Evasion.EBI J Med Chem 60: 941-956 (2017) G3-BioTec 2D 3D TSV
28103025 29 Identification of the First Selective Activin Receptor-Like Kinase 1 Inhibitor, a Reversible Version of L-783277.EBI J Med Chem 60: 1495-1508 (2017) Korea University 2D 3D TSV
28103022 36 Discovery of a Novel Series of Orally Bioavailable and CNS Penetrant Glucagon-like Peptide-1 Receptor (GLP-1R) Noncompetitive Antagonists Based on a 1,3-Disubstituted-7-aryl-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione Core.EBI J Med Chem 60: 1611-1616 (2017) Vanderbilt University 2D 3D TSV
28099811 23 Nanomolar-Potency Aminophenyl-1,3,5-triazine Activators of the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Chloride Channel for Prosecretory Therapy of Dry Eye Diseases.EBI J Med Chem 60: 1210-1218 (2017) University of California 2D 3D TSV
28098449 48 Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation.EBI J Med Chem 60: 568-579 (2017) Universidade de Lisboa 2D 3D TSV
28094913 2 Inhibition of Pax2 Transcription Activation with a Small Molecule that Targets the DNA Binding Domain.BDB ACS Chem Biol 12: 724-734 (2017) University of Michigan 2D 3D TSV
28094220 9 Molecular docking, discovery, synthesis, and pharmacological properties of new 6-substituted-2-(3-phenoxyphenyl)-4-phenyl quinoline derivatives; an approach to developing potent DNA gyrase inhibitors/antibacterial agents.EBI Bioorg Med Chem 25: 1448-1455 (2017) VIT University 2D 3D TSV
28094183 25 Discovering novel 7-azaindole-based series as potent AXL kinase inhibitors.EBI Bioorg Med Chem Lett 27: 862-866 (2017) OriBase Pharma 2D 3D TSV
28092860 36 Design, synthesis and biological evaluation of quinazoline-phosphoramidate mustard conjugates as anticancer drugs.EBI Eur J Med Chem 127: 442-458 (2017) Peking University 2D 3D TSV
28092155 47 Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy.EBI J Med Chem 60: 2215-2226 (2017) Novartis Institutes for BioMedical Research 2D 3D TSV
28089757 2 Disorazoles Block Group A Streptococcal Invasion into Epithelial Cells Via Interference with the Host Factor Ezrin.BDB Cell Chem Biol 24: 159-170 (2017) Saarland University; Helmholtz Centre for Infection Research (HZI); German Centre for Infection Research (DZIF) 2D 3D TSV
28089699 63 Investigation of piperazine benzamides as human▀EBI Bioorg Med Chem Lett 27: 1094-1098 (2017) Merck& Co. Inc. 2D 3D TSV
28089698 10 Novel 2,4-dichlorophenoxy acetic acid substituted thiazolidin-4-ones as anti-inflammatory agents: Design, synthesis and biological screening.EBI Bioorg Med Chem Lett 27: 1017-1025 (2017) Jamia Hamdard (Hamdard University) 2D 3D TSV
28089589 78 Synthesis, anticholinesterase activity and molecular modeling study of novel carbamate-substituted thymol/carvacrol derivatives.EBI Bioorg Med Chem 25: 1352-1363 (2017) Bezmialem Vakif University 2D 3D TSV
28089350 8 Rickettsia prowazekii methionine aminopeptidase as a promising target for the development of antibacterial agents.EBI Bioorg Med Chem 25: 813-824 (2017) Northern Illinois University 2D 3D TSV
28089347 6 Virtual screening and experimental validation identify novel modulators of nuclear receptor RXRa from Drugbank database.EBI Bioorg Med Chem Lett 27: 1055-1061 (2017) Xiamen University 2D 3D TSV
28088086 5 Design and synthesis of new RAF kinase-inhibiting antiproliferative quinoline derivatives. Part 2: Diarylurea derivatives.EBI Eur J Med Chem 127: 413-423 (2017) University of Sharjah 2D 3D TSV
28088085 42 New pyridazinone-4-carboxamides as new cannabinoid receptor type-2 inverse agonists: Synthesis, pharmacological data and molecular docking.EBI Eur J Med Chem 127: 398-412 (2017) University of Sassari 2D 3D TSV
28087272 6 Synthesis and evaluation of 5-(1H-indol-3-yl)-N-aryl-1,3,4-oxadiazol-2-amines as Bcl-2 inhibitory anticancer agents.EBI Bioorg Med Chem Lett 27: 1037-1040 (2017) Cardiff University 2D 3D TSV
28087168 49 Synthesis, structure-activity relationships studies of benzoxazinone derivatives as a-chymotrypsin inhibitors.BDB Bioorg Chem 70: 210-221 (2017) University of Karachi 2D 3D TSV
28085286 37 Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.EBI J Med Chem 60: 1142-1150 (2017) National Institute of Biological Science 2D 3D TSV
28085283 118 Design, Synthesis, and Biological Evaluation of Novel, Non-Brain-Penetrant, Hybrid Cannabinoid CBEBI J Med Chem 60: 1126-1141 (2017) National Institute on Alcohol Abuse and Alcoholism 2D 3D TSV
28085281 64 a-Ketothioamide Derivatives: A Promising Tool to Interrogate Phosphoglycerate Dehydrogenase (PHGDH).EBI J Med Chem 60: 1591-1597 (2017) Universit£ Catholique de Louvain 2D 3D TSV
28085275 53 Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.EBI J Med Chem 60: 1060-1075 (2017) Bristol-Myers Squibb Company 2D 3D TSV
28082036 23 Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.EBI Bioorg Med Chem Lett 27: 1099-1104 (2017) Takeda California 2D 3D TSV
28080034 3 Mechanism of Flavoprotein l-6-Hydroxynicotine Oxidase: pH and Solvent Isotope Effects and Identification of Key Active Site Residues.BDB Biochemistry 56: 869-875 (2017) University of Texas Health Science Center 2D 3D TSV
28077258 1 Discovery of new MurA inhibitors using induced-fit simulation and docking.EBI Bioorg Med Chem Lett 27: 944-949 (2017) University of Ljubljana 2D 3D TSV
28076827 27 New diphenylmethane derivatives as peroxisome proliferator-activated receptor alpha/gamma dual agonists endowed with anti-proliferative effects and mitochondrial activity.EBI Eur J Med Chem 127: 379-397 (2017) Universit£ degli Studi di Bari"Aldo Moro" 2D 3D TSV
28076826 27 Identification of new pyrrolo[2,3-d]pyrimidines as Src tyrosine kinase inhibitors inávitro active against Glioblastoma.EBI Eur J Med Chem 127: 369-378 (2017) Universit£ degli Studi di Genova 2D 3D TSV
28076825 18 Polar aromatic periphery increases agonist potency of spirocyclic free fatty acid receptor (GPR40) agonists inspired by LY2881835.EBI Eur J Med Chem 127: 357-368 (2017) Saint Petersburg State University 2D 3D TSV
28076824 6 Discovery of new nanomolar inhibitors of GPa: Extension of 2-oxo-1,2-dihydropyridinyl-3-yl amide-based GPa inhibitors.EBI Eur J Med Chem 127: 341-356 (2017) Griffith University 2D 3D TSV
28075591 16 Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.EBI J Med Chem 60: 1000-1017 (2017) Selcia Ltd. 2D 3D TSV
28075587 102 Design and Synthesis of Novel Nonsteroidal Anti-Inflammatory Drugs and Carbonic Anhydrase Inhibitors Hybrids (NSAIDs-CAIs) for the Treatment of Rheumatoid Arthritis.EBI J Med Chem 60: 1159-1170 (2017) University of Florence 2D 3D TSV
28075581 2 Antagonizing NOD2 Signaling with Conjugates of Paclitaxel and Muramyl Dipeptide Derivatives Sensitizes Paclitaxel Therapy and Significantly Prevents Tumor Metastasis.EBI J Med Chem 60: 1219-1224 (2017) Tsinghua University 2D 3D TSV
28074653 3 The Essential Medicinal Chemistry of Curcumin.EBI J Med Chem 60: 1620-1637 (2017) University of Minnesota 2D 3D TSV
28072531 120 Discovery of 2-(((1r,4r)-4-(((4-Chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetate (Ralinepag): An Orally Active Prostacyclin Receptor Agonist for the Treatment of Pulmonary Arterial Hypertension.EBI J Med Chem 60: 913-927 (2017) Arena Pharmaceuticals 2D 3D TSV
28072526 2 Type I DNA Topoisomerases.EBI J Med Chem 60: 2169-2192 (2017) University of Bologna 2D 3D TSV
28069264 15 Synthesis, in vitro ▀-glucuronidase inhibitory activity and in silico studies of novel (E)-4-Aryl-2-(2-(pyren-1-ylmethylene)hydrazinyl)thiazoles.BDB Bioorg Chem 70: 199-209 (2017) University of Karachi 2D 3D TSV
28068599 69 Discovery of novel anti-angiogenesis agents. Part 6: Multi-targeted RTK inhibitors.EBI Eur J Med Chem 127: 275-285 (2017) Xi'an Jiaotong University 2D 3D TSV
28065501 38 Synthesis, docking, cytotoxicity, and LTAEBI Bioorg Med Chem 25: 1277-1285 (2017) Mansoura University 2D 3D TSV
28065500 8 Activation of lysine-specific demethylase 1 inhibitor peptide by redox-controlled cleavage of a traceless linker.EBI Bioorg Med Chem 25: 1227-1234 (2017) Nagoya City University 2D 3D TSV
28065499 84 Benzenesulfonamide bearing imidazothiadiazole and thiazolotriazole scaffolds as potent tumor associated human carbonic anhydrase IX and XII inhibitors.EBI Bioorg Med Chem 25: 1286-1293 (2017) Kurukshetra University 2D 3D TSV
28064141 12 Methoxylated 2'-hydroxychalcones as antiparasitic hit compounds.EBI Eur J Med Chem 126: 1129-1135 (2017) University of Modena and Reggio Emilia 2D 3D TSV
28064079 5 Tacrine-resveratrol fused hybrids as multi-target-directed ligands against Alzheimer's disease.EBI Eur J Med Chem 127: 250-262 (2017) University of Bologna 2D 3D TSV
28063784 36 New N- and O-arylpiperazinylalkyl pyrimidines and 2-methylquinazolines derivatives as 5-HTEBI Bioorg Med Chem 25: 1250-1259 (2017) Universit£ di Catania 2D 3D TSV
28062195 8 Development of new inhibitors for N-acylethanolamine-hydrolyzing acid amidase as promising tool against bladder cancer.EBI Bioorg Med Chem 25: 1242-1249 (2017) Italy; Universit£ Vita-Salute San Raffaele 2D 3D TSV
28057420 14 Structure activity relationships of benzylproline-derived inhibitors of the glutamine transporter ASCT2.EBI Bioorg Med Chem Lett 27: 398-402 (2017) Binghamton University 2D 3D TSV
28057408 44 Dithiocarbamates effectively inhibit the▀-carbonic anhydrase from the dandruff-producing fungus Malassezia globosa.EBI Bioorg Med Chem 25: 1260-1265 (2017) Universit£ degli Studi di Firenze 2D 3D TSV
28057407 76 Bifunctional conjugates with potent inhibitory activity towards cyclooxygenase and histone deacetylase.EBI Bioorg Med Chem 25: 1202-1218 (2017) Georgia Institute of Technology 2D 3D TSV
28057325 50 Design, synthesis and biological screening of some novel celecoxib and etoricoxib analogs with promising COX-2 selectivity, anti-inflammatory activity and gastric safety profile.BDB Bioorg Chem 70: 173-183 (2017) Fayoum University 2D 3D TSV
28056160 3 Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.BDB Chembiochem 18: 864-871 (2017) X-Chem Pharmaceuticals 2D 3D TSV
28055204 74 Design, Synthesis of Novel, Potent, Selective, Orally Bioavailable Adenosine AEBI J Med Chem 60: 681-694 (2017) Advinus Therapeutics Ltd. 2D 3D TSV
28051871 100 Modulating Mineralocorticoid Receptor with Non-steroidal Antagonists. New Opportunities for the Development of Potent and Selective Ligands without Off-Target Side Effects.EBI J Med Chem 60: 2629-2650 (2017) Instituto de Qu£mica M£dica (IQM-CSIC) 2D 3D TSV
28051300 74 Design and Synthesis of Potent and Highly Selective Orexin 1 Receptor Antagonists with a Morphinan Skeleton and Their Pharmacologies.EBI J Med Chem 60: 1018-1040 (2017) University of Tsukuba 2D 3D TSV
28049589 159 A triple exon-skipping luciferase reporter assay identifies a new CLK inhibitor pharmacophore.EBI Bioorg Med Chem Lett 27: 406-412 (2017) SRI International 2D 3D TSV
28045547 73 Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity.EBI J Med Chem 60: 1151-1158 (2017) Ecole Polytechnique F�d�rale de Lausanne (EPFL) 2D 3D TSV
28045525 54 A Macrocyclic Agouti-Related Protein/[NleEBI J Med Chem 60: 805-813 (2017) University of Minnesota 2D 3D TSV
28045524 38 Discovery of LX2761, a Sodium-Dependent Glucose Cotransporter 1 (SGLT1) Inhibitor Restricted to the Intestinal Lumen, for the Treatment of Diabetes.EBI J Med Chem 60: 710-721 (2017) Lexicon Pharmaceuticals 2D 3D TSV
28045522 76 Model-Based Discovery of Synthetic Agonists for the ZnEBI J Med Chem 60: 886-898 (2017) University of Copenhagen 2D 3D TSV
28045490 7 An Allosteric Inhibitor Scaffold Targeting the PIF-Pocket of Atypical Protein Kinase C Isoforms.BDB ACS Chem Biol 12: 564-573 (2017) Universitńtsklinikum Frankfurt 2D 3D TSV
28043798 46 A matrix-focused structure-activity and binding site flexibility study of quinolinol inhibitors of botulinum neurotoxin serotype A.EBI Bioorg Med Chem Lett 27: 675-678 (2017) U.S. Army Medical Research Institute of Infectious Diseases 2D 3D TSV
28043794 11 Synthetic strategy for increasing solubility of potential FLT3 inhibitor thieno[2,3-d]pyrimidine derivatives through structural modifications at the CEBI Bioorg Med Chem Lett 27: 496-500 (2017) Yonsei University 2D 3D TSV
28043778 3 Neuritogenic activity of bi-functional bis-tryptoline triazole.EBI Bioorg Med Chem 25: 1195-1201 (2017) Chiang Mai University 2D 3D TSV
28043720 9 Discovery of imidazopyridine derivatives as novel c-Met kinase inhibitors: Synthesis, SAR study, and biological activity.BDB Bioorg Chem 70: 126-132 (2017) China Pharmaceutical University 2D 3D TSV
28043719 30 Synthesis, characterization, anticancer, antimicrobial and carbonic anhydrase inhibition profiles of novel (3aR,4S,7R,7aS)-2-(4-((E)-3-(3-aryl)acryloyl) phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione derivatives.BDB Bioorg Chem 70: 118-125 (2017) Cumhuriyet University 2D 3D TSV
28043716 18 Synthesis, molecular docking studies of hybrid benzimidazole as a-glucosidase inhibitor.BDB Bioorg Chem 70: 184-191 (2017) Universiti Teknologi MARA (UiTM) 2D 3D TSV
28042046 12 Rational Design of Selective Allosteric Inhibitors of PHGDH and Serine Synthesis with Anti-tumor Activity.BDB Cell Chem Biol 24: 55-65 (2017) Peking University 2D 3D TSV
28041833 52 X-ray structure based evaluation of analogs of citalopram: Compounds with increased affinity and selectivity compared with R-citalopram for the allosteric site (S2) on hSERT.EBI Bioorg Med Chem Lett 27: 470-478 (2017) 3D-2drug, LLC 2D 3D TSV
28041831 39 Optimization of spirocyclic proline tryptophan hydroxylase-1 inhibitors.EBI Bioorg Med Chem Lett 27: 413-419 (2017) Karos Pharmaceuticals 2D 3D TSV
28041801 1 A one-pot laccase-catalysed synthesis of coumestan derivatives and their anticancer activity.EBI Bioorg Med Chem 25: 1172-1182 (2017) CSIR Biosciences 2D 3D TSV
28040393 7 Synthesis and biological evaluation of naphthoquinone-coumarin conjugates as topoisomerase II inhibitors.EBI Bioorg Med Chem Lett 27: 484-489 (2017) Instituto Universitario de Bio-Org£nica (CIBICAN) 2D 3D TSV
28039837 21 Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.EBI Eur J Med Chem 126: 1118-1128 (2017) Masaryk University 2D 3D TSV
28039836 41 Structure-based design and synthesis of imidazo[1,2-a]pyridine derivatives as novel and potent Nek2 inhibitors with inávitro and inávivo antitumor activities.EBI Eur J Med Chem 126: 1083-1106 (2017) East China Normal University 2D 3D TSV
28038328 17 Design, synthesis and biological evaluation of indolin-2-one-based derivatives as potent, selective and efficacious inhibitors of FMS-like tyrosine kinase3 (FLT3).EBI Eur J Med Chem 127: 72-86 (2017) East China University of Science and Technology 2D 3D TSV
28038324 48 Ring-opened tetrahydro-┐-carbolines display cytotoxicity and selectivity with histone deacetylase isoforms.EBI Eur J Med Chem 127: 115-127 (2017) Taipei Medical University 2D 3D TSV
28038322 38 Synthesis, anti-inflammatory, cyclooxygenases inhibitions assays and histopathological study of poly-substituted 1,3,5-triazines: Confirmation of regiospecific pyrazole cyclization by HMBC.EBI Eur J Med Chem 127: 10-21 (2017) Beni-Suef University 2D 3D TSV
28035796 2 Structural Insights into the Inhibition of Tubulin by the Antitumor Agent 4▀-(1,2,4-triazol-3-ylthio)-4-deoxypodophyllotoxin.BDB ACS Chem Biol 12: 746-752 (2017) Huazhong Agricultural University 2D 3D TSV
28033579 24 A structure-guided optimization of pyrido[2,3-d]pyrimidin-7-ones as selective inhibitors of EGFREBI Eur J Med Chem 126: 1107-1117 (2017) Guangzhou Institutes of Biomedicine and Health 2D 3D TSV
28032980 12 Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries.BDB ACS Chem Biol 12: 735-745 (2017) Stockholm University 2D 3D TSV
28032764 19 Discovery of Cell-Permeable O-GlcNAc Transferase Inhibitors via Tethering in Situ Click Chemistry.EBI J Med Chem 60: 263-272 (2017) University of Chinese Academy of Sciences 2D 3D TSV
28029458 50 Design and synthesis of novel N-sulfonyl-2-indoles that behave as 5-HTEBI Bioorg Med Chem 25: 38-52 (2017) Universit£ de Montr£al 2D 3D TSV
28027532 1 Discovery of novel polycyclic spiro-fused carbocyclicoxindole-based anticancer agents.EBI Eur J Med Chem 126: 1071-1082 (2017) Sichuan University and Collaborative Innovation Center for Biotherapy 2D 3D TSV
28027531 28 Exploration of novel piperazine or piperidine constructed non-covalent peptidyl derivatives as proteasome inhibitors.EBI Eur J Med Chem 126: 1056-1070 (2017) Hangzhou Xixi Hospital 2D 3D TSV
28026946 2 Monascustin, an Unusual┐-Lactam from Red Yeast Rice.EBI J Nat Prod 80: 201-204 (2017) Beijing Union University 2D 3D TSV
28026167 22 Heat Capacity Changes for Transition-State Analogue Binding and Catalysis with Human 5'-Methylthioadenosine Phosphorylase.BDB ACS Chem Biol 12: 464-473 (2017) Albert Einstein College of Medicine 2D 3D TSV
28026162 41 hBfl-1/hNOXA Interaction Studies Provide New Insights on the Role of Bfl-1 in Cancer Cell Resistance and for the Design of Novel Anticancer Agents.BDB ACS Chem Biol 12: 444-455 (2017) University of California, Riverside 2D 3D TSV
28025002 80 Sulfonamide inhibition profile of the┐-carbonic anhydrase identified in the genome of the pathogenic bacterium Burkholderia pseudomallei the etiological agent responsible of melioidosis.EBI Bioorg Med Chem Lett 27: 490-495 (2017) Istituto di Bioscienze e Biorisorse 2D 3D TSV
28024887 52 5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations.EBI Bioorg Med Chem 25: 857-863 (2017) Riga Technical University 2D 3D TSV
28017602 2 A Common Platform for Antibiotic Dereplication and Adjuvant Discovery.BDB Cell Chem Biol 24: 98-109 (2017) McMaster University 2D 3D TSV
28017532 140 Discovery of triazole aminopyrazines as a highly potent and selective series of PI3Kd inhibitors.EBI Bioorg Med Chem Lett 27: 679-687 (2017) AstraZeneca 2D 3D TSV
28012344 9 An efficient anticoagulant candidate: Characterization, synthesis and inávivo study of a fondaparinux analogue Rrt1.17.EBI Eur J Med Chem 126: 1039-1055 (2017) Nankai University 2D 3D TSV
28011425 92 Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions.EBI Eur J Med Chem 126: 983-996 (2017) University of Auckland 2D 3D TSV
28011222 16 Benzylideneoxymorphone: A new lead for development of bifunctional mu/delta opioid receptor ligands.EBI Bioorg Med Chem Lett 27: 666-669 (2017) West Virginia University School of Pharmacy 2D 3D TSV
28011217 15 Synthesis and biological evaluation of novel hydroxybenzaldehyde-based kojic acid analogues as inhibitors of mushroom tyrosinase.EBI Bioorg Med Chem Lett 27: 530-532 (2017) Hunan University of Science and Technology 2D 3D TSV
28011206 36 Design, synthesis and biological evaluation of 4'-aminochalcone-rivastigmine hybrids as multifunctional agents for the treatment of Alzheimer's disease.EBI Bioorg Med Chem 25: 1030-1041 (2017) Sichuan University 2D 3D TSV
28011205 3 Macrocyclic MEK1/2 inhibitor with efficacy in a mouse model of cardiomyopathy caused by lamin A/C gene mutation.EBI Bioorg Med Chem 25: 1004-1013 (2017) Columbia University 2D 3D TSV
28011204 65 Structure-guided development of covalent TAK1 inhibitors.EBI Bioorg Med Chem 25: 838-846 (2017) Harvard Medical School 2D 3D TSV
28011202 21 Design, synthesis and biological evaluation of novel 4-(2-fluorophenoxy)quinoline derivatives as selective c-Met inhibitors.EBI Bioorg Med Chem 25: 886-896 (2017) Shenyang Pharmaceutical University 2D 3D TSV
28006918 2 Ostalactones A-C,▀- ande-Lactones with Lipase Inhibitory Activity from the Cultured Basidiomycete Stereum ostrea.EBI J Nat Prod 79: 3148-3151 (2016) Konkuk University 2D 3D TSV
28006668 1 Design and synthesis of novel 7-aminosubstituted pyrido[2,3-b]pyrazines exhibiting anti-breast cancer activity.EBI Eur J Med Chem 126: 954-968 (2017) Biomedical Research Foundation Academy of Athens (BRFAA) 2D 3D TSV
28005388 23 Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.EBI J Med Chem 60: 787-796 (2017) Universit£ degli Studi di Parma 2D 3D TSV
28005385 98 Design and Synthesis of a Series of l-trans-4-Substituted Prolines as Selective Antagonists for the Ionotropic Glutamate Receptors Including Functional and X-ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GluK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)pyrrolidinEBI J Med Chem 60: 441-457 (2017) McGill University 2D 3D TSV
28005359 66 Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.EBI J Med Chem 60: 1746-1767 (2017) Newcastle University 2D 3D TSV
28004946 7 Fluorescent Inhibitors as Tools To Characterize Enzymes: Case Study of the Lipid Kinase Phosphatidylinositol 4-Kinase III▀ (PI4KB).EBI J Med Chem 60: 119-127 (2017) Academy of Sciences of the Czech Republic 2D 3D TSV
28004945 52 Rational Design of Novel Highly Potent and Selective Phosphatidylinositol 4-Kinase III▀ (PI4KB) Inhibitors as Broad-Spectrum Antiviral Agents and Tools for Chemical Biology.EBI J Med Chem 60: 100-118 (2017) Academy of Sciences of the Czech Republic 2D 3D TSV
28004573 82 Discovery of a Chemical Probe Bisamide (CCT251236): An Orally Bioavailable Efficacious Pirin Ligand from a Heat Shock Transcription Factor 1 (HSF1) Phenotypic Screen.EBI J Med Chem 60: 180-201 (2017) The Institute of Cancer Research 2D 3D TSV
28003141 65 Identification and optimization of a novel series of indoleamine 2,3-dioxygenase inhibitors.EBI Bioorg Med Chem Lett 27: 582-585 (2017) Bristol-Myers Squibb Research and Development 2D 3D TSV
28002667 51 Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.EBI J Med Chem 60: 695-709 (2017) GlaxoSmithKline 2D 3D TSV
28001399 8 The Discovery and Hit-to-Lead Optimization of Tricyclic Sulfonamides as Potent and Efficacious Potentiators of Glycine Receptors.EBI J Med Chem 60: 1105-1125 (2017) Amgen Inc. 2D 3D TSV
28001384 189 Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.EBI J Med Chem 60: 1262-1271 (2017) Health& Science University 2D 3D TSV
28001064 16 Recent Advances in Scaffold Hopping.EBI J Med Chem 60: 1238-1246 (2017) Rheinische Friedrich-Wilhelms-Universit£t 2D 3D TSV

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