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PMIDDataArticle TitleCitationOrganizationSD Files Download
287458935Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside.EBIJ Med Chem 61: 47-61 (2018)University of Bologna2D 3D TSV
292716531Inhibitors of HIV-1 Attachment: The Discovery and Development of Temsavir and its Prodrug Fostemsavir.EBIJ Med Chem 61: 62-80 (2018)Bristol-Myers Squibb Research and Development2D 3D TSV
2899241312Phenotypic Optimization of Urea-Thiophene Carboxamides To Yield Potent, Well Tolerated, and Orally Active Protective Agents against Aminoglycoside-Induced Hearing Loss.EBIJ Med Chem 61: 84-97 (2018)University of Washington2D 3D TSV
2922710130The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity.EBIJ Med Chem 61: 119-139 (2018)University of Ljubljana2D 3D TSV
2918900218Discovery of Novel Potent VEGFR-2 Inhibitors Exerting Significant Antiproliferative Activity against Cancer Cell Lines.EBIJ Med Chem 61: 140-157 (2018)China Pharmaceutical University2D 3D TSV
2921147064A Dipolar Cycloaddition Reaction To Access 6-Methyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridines Enables the Discovery Synthesis and Preclinical Profiling of a P2X7 Antagonist Clinical Candidate.EBIJ Med Chem 61: 207-223 (2018)Janssen Research and Development LLC2D 3D TSV
29243920134Novel Terminal Bipheny-Based Diapophytoene Desaturases (CrtN) Inhibitors as Anti-MRSA/VISR/LRSA Agents with Reduced hERG Activity.EBIJ Med Chem 61: 224-250 (2018)East China University of Science and Technology2D 3D TSV
29256599387-Phenoxy-Substituted 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides as Positive Allosteric Modulators of?-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Nanomolar Potency.EBIJ Med Chem 61: 251-264 (2018)University of Li£ge2D 3D TSV
2919008369Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.EBIJ Med Chem 61: 265-285 (2018)Shenyang Pharmaceutical University2D 3D TSV
2925788475Structure-Based Design, Synthesis, and In Vivo Antinociceptive Effects of Selective AEBIJ Med Chem 61: 305-318 (2018)University of Camerino2D 3D TSV
2922017732(+)-Methyl (1R,2S)-2-{[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-phenylcyclopropanecarboxylate [(+)-MR200] Derivatives as Potent and Selective Sigma Receptor Ligands: Stereochemistry and Pharmacological Properties.EBIJ Med Chem 61: 372-384 (2018)Universit£ di Catania2D 3D TSV
291615147Discovery of an Orally Bioavailable Benzofuran Analogue That Serves as a?-Amyloid Aggregation Inhibitor for the Potential Treatment of Alzheimer's Disease.EBIJ Med Chem 61: 396-402 (2018)Medifron DBT Inc.2D 3D TSV
2876810237Chemical Approaches to Intervening in Ubiquitin Specific Protease 7 (USP7) Function for Oncology and Immune Oncology Therapies.EBIJ Med Chem 61: 422-443 (2018)Progenra, Inc.2D 3D TSV
291447391Protac-Induced Protein Degradation in Drug Discovery: Breaking the Rules or Just Making New Ones?EBIJ Med Chem 61: 444-452 (2018)BenevolentBio2D 3D TSV
284257203A Cereblon Modulator (CC-220) with Improved Degradation of Ikaros and Aiolos.BDBJ Med Chem 61: 535-542 (2017)Celgene Corporation2D 3D TSV
2874966710BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease.EBIJ Med Chem 61: 619-637 (2018)University of Dundee2D 3D TSV
2921147565Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinEBIJ Med Chem 61: 650-665 (2018)WuXi AppTec2D 3D TSV
2925334029Structure-Guided Synthesis and Mechanistic Studies Reveal Sweetspots on Naphthyl Salicyl Hydrazone Scaffold as Non-Nucleosidic Competitive, Reversible Inhibitors of Human Ribonucleotide Reductase.EBIJ Med Chem 61: 666-680 (2018)Case Western Reserve University2D 3D TSV
2931639747Discovery of Potent and Orally Bioavailable Dihydropyrazole GPR40 Agonists.EBIJ Med Chem 61: 681-694 (2018)Bristol-Myers Squibb Co.2D 3D TSV
29283260113Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.EBIJ Med Chem 61: 695-710 (2018)OncoArendi Therapeutics SA2D 3D TSV
292721105Target Identification and Mode of Action of Four Chemically Divergent Drugs against Ebolavirus Infection.EBIJ Med Chem 61: 724-733 (2018)University of Oxford2D 3D TSV
2934593021?-Amino-?-carboxymuconate-?-semialdehyde Decarboxylase (ACMSD) Inhibitors as Novel Modulators of De Novo Nicotinamide Adenine Dinucleotide (NADEBIJ Med Chem 61: 745-759 (2018)TES Pharma S.r.l.2D 3D TSV
2929010921Neutral Porphyrin Derivative Exerts Anticancer Activity by Targeting Cellular Topoisomerase I (Top1) and Promotes Apoptotic Cell Death without Stabilizing Top1-DNA Cleavage Complexes.EBIJ Med Chem 61: 804-817 (2018)Ahmedabad University2D 3D TSV
2931484032Development of Stem-Cell-Mobilizing Agents Targeting CXCR4 Receptor for Peripheral Blood Stem Cell Transplantation and Beyond.EBIJ Med Chem 61: 818-833 (2018)National Health Research Institutes2D 3D TSV
292519284Comprehensive Synthesis of Amino Acid-Derived Thiazole Peptidomimetic Analogues to Understand the Enigmatic Drug/Substrate-Binding Site of P-Glycoprotein.EBIJ Med Chem 61: 834-864 (2018)St. John's University2D 3D TSV
2935956524Discovery of the First Potent, Selective, and Orally Bioavailable Signal Peptide Peptidase-Like 2a (SPPL2a) Inhibitor Displaying Pronounced Immunomodulatory Effects In Vivo.EBIJ Med Chem 61: 865-880 (2018)The Genomics Institute of the Novartis Research Foundation2D 3D TSV
2930889524Highly Selective, Potent, and Oral mTOR Inhibitor for Treatment of Cancer as Autophagy Inducer.EBIJ Med Chem 61: 881-904 (2018)Nankai University2D 3D TSV
2930428459(N-Hydroxycarbonylbenylamino)quinolines as Selective Histone Deacetylase 6 Inhibitors Suppress Growth of Multiple Myeloma in Vitro and in Vivo.EBIJ Med Chem 61: 905-917 (2018)Taipei Medical University2D 3D TSV
2923649737Discovery of LY3104607: A Potent and Selective G Protein-Coupled Receptor 40 (GPR40) Agonist with Optimized Pharmacokinetic Properties to Support Once Daily Oral Treatment in Patients with Type 2 Diabetes Mellitus.EBIJ Med Chem 61: 934-945 (2018)Eli Lilly and Company2D 3D TSV
29350534211Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties.EBIJ Med Chem 61: 946-979 (2018)Emory University2D 3D TSV
2929300412Identification of a Potent, Highly Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor Clinical Candidate.EBIJ Med Chem 61: 1001-1018 (2018)Pfizer Inc2D 3D TSV
2930108581Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.EBIJ Med Chem 61: 1061-1073 (2018)AstraZeneca2D 3D TSV
293416075In Vitro Pharmacokinetic Optimizations of AM2-S31N Channel Blockers Led to the Discovery of Slow-Binding Inhibitors with Potent Antiviral Activity against Drug-Resistant Influenza A Viruses.EBIJ Med Chem 61: 1074-1085 (2018)The University of Arizona2D 3D TSV
2930047445Identification of Morpholino-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-ones as Nonsteroidal Mineralocorticoid Antagonists.EBIJ Med Chem 61: 1086-1097 (2018)Pfizer Inc2D 3D TSV
2923251449Discovery of Novel Selective Acetyl-CoA Carboxylase (ACC) 1 Inhibitors.EBIJ Med Chem 61: 1098-1117 (2018)Takeda Pharmaceutical Co., Ltd2D 3D TSV
29298069206Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.EBIJ Med Chem 61: 1130-1152 (2018)Pfizer Inc2D 3D TSV
2928409072Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.EBIJ Med Chem 61: 1164-1175 (2018)Lund University2D 3D TSV
292669438"Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.EBIJ Med Chem 61: 1176-1181 (2018)University of Florida2D 3D TSV
2927120495Species-Selective Pyrimidineamine Inhibitors of Trypanosoma brucei S-Adenosylmethionine Decarboxylase.EBIJ Med Chem 61: 1182-1203 (2018)Scynexis Inc2D 3D TSV
2924449052Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3).EBIJ Med Chem 61: 1204-1217 (2018)Icahn School of Medicine at Mount Sinai2D 3D TSV
292716577In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-?-lactamase Inhibitors.EBIJ Med Chem 61: 1255-1260 (2018)University of Leeds2D 3D TSV
293286608X-ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential.EBIJ Med Chem 61: 1276-1284 (2018)Rheinische Friedrich-Wilhelms-Universit£t2D 3D TSV
2930914236Discovery of 1,5-Diphenylpyrazole-3-Carboxamide Derivatives as Potent, Reversible, and Selective Monoacylglycerol Lipase (MAGL) Inhibitors.EBIJ Med Chem 61: 1340-1354 (2018)University of Ferrara2D 3D TSV
29381358653-((R)-4-(((R)-6-(2-Bromo-4-fluorophenyl)-5-(ethoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholin-2-yl)propanoic Acid (HEC72702), a Novel Hepatitis B Virus Capsid Inhibitor Based on Clinical Candidate GLS4.EBIJ Med Chem 61: 1355-1374 (2018)HEC Pharma Group2D 3D TSV
290774047Pharmacophore Hybridization To Discover Novel Topoisomerase II Poisons with Promising Antiproliferative Activity.EBIJ Med Chem 61: 1375-1379 (2018)Istituto Italiano di Tecnologia2D 3D TSV
288002292Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors.EBIJ Med Chem 61: 1415-1424 (2018)IOTA Pharmaceuticals2D 3D TSV
291487636Discovery of N-(3-Carbamoyl-5,5,7,7-tetramethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)-lH-pyrazole-5-carboxamide (GLPG1837), a Novel Potentiator Which Can Open Class III Mutant Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Channels to a High Extent.EBIJ Med Chem 61: 1425-1435 (2018)Galapagos NV2D 3D TSV
2931368418Interfering with HuR-RNA Interaction: Design, Synthesis and Biological Characterization of Tanshinone Mimics as Novel, Effective HuR Inhibitors.EBIJ Med Chem 61: 1483-1498 (2018)Institute of Molecular Science and Technology (ISTM)2D 3D TSV
2935725080Discovery of 4-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrazole-3-carboxamide (FN-1501), an FLT3- and CDK-Kinase Inhibitor with Potentially High Efficiency against Acute Myelocytic Leukemia.EBIJ Med Chem 61: 1499-1518 (2018)China Pharmaceutical University2D 3D TSV
293201768Discovery of Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT).EBIJ Med Chem 61: 1541-1551 (2018)Icahn School of Medicine at Mount Sinai2D 3D TSV
2938533434New Steroidal 4-Aminoquinolines Antagonize Botulinum Neurotoxin Serotype A in Mouse Embryonic Stem Cell Derived Motor Neurons in Postintoxication Model.EBIJ Med Chem 61: 1595-1608 (2018)University of Belgrade2D 3D TSV
2940047041The Discovery of N-(1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-((6- ((methylamino)methyl)pyrimidin-4-yl)oxy)-1H-indole-1-carboxamide (Acrizanib), a VEGFR-2 Inhibitor Specifically Designed for Topical Ocular Delivery, as a Therapy for Neovascular Age-Related Macular Degeneration.EBIJ Med Chem 61: 1622-1635 (2018)Novartis Institutes for BioMedical Research2D 3D TSV
2940096583Structure-Activity Relationships and Computational Investigations into the Development of Potent and Balanced Dual-Acting Butyrylcholinesterase Inhibitors and Human Cannabinoid Receptor 2 Ligands with Pro-Cognitive in Vivo Profiles.EBIJ Med Chem 61: 1646-1663 (2018)Julius Maximilian University of W£rzburg2D 3D TSV
2937070241Discovery and Preclinical Development of IIIM-290, an Orally Active Potent Cyclin-Dependent Kinase Inhibitor.EBIJ Med Chem 61: 1664-1687 (2018)CSIR-Indian Institute of Integrative Medicine2D 3D TSV
29384668498Dual Nicotinic Acetylcholine Receptor ?4?2 Antagonists/?7 Agonists: Synthesis, Docking Studies, and Pharmacological Evaluation of Tetrahydroisoquinolines and Tetrahydroisoquinolinium Salts.EBIJ Med Chem 61: 1719-1729 (2018)University of Copenhagen2D 3D TSV
2877135750Class I HDAC Inhibitors: Potential New Epigenetic Therapeutics for Alcohol Use Disorder (AUD).EBIJ Med Chem 61: 1745-1766 (2018)Universit£ de Reims Champagne-Ardenne2D 3D TSV
288202674Causes and Significance of Increased Compound Potency in Cellular or Physiological Contexts.EBIJ Med Chem 61: 1767-1773 (2018)Merck & Co. Inc2D 3D TSV
290871971Fragment-to-Lead Medicinal Chemistry Publications in 2016.EBIJ Med Chem 61: 1774-1784 (2018)Astex Pharmaceuticals , 436 Cambridge Science Park, Milton Road , Cambridge CB4 0QA , United Kingdom.2D 3D TSV
2929137237Design, Synthesis, and in Vitro and in Vivo Evaluation of Ouabain Analogues as Potent and Selective Na,K-ATPase?4 Isoform Inhibitors for Male Contraception.EBIJ Med Chem 61: 1800-1820 (2018)University of Minnesota2D 3D TSV
294425013Exploiting the S4-S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis.EBIJ Med Chem 61: 1858-1870 (2018)University of Tours2D 3D TSV
29437386111Tozasertib Analogues as Inhibitors of Necroptotic Cell Death.EBIJ Med Chem 61: 1895-1920 (2018)University of Antwerp2D 3D TSV
29397718132Structural and Functional Analysis of Anti-Influenza Activity of 4-, 7-, 8- and 9-Deoxygenated 2,3-Difluoro- N-acetylneuraminic Acid Derivatives.EBIJ Med Chem 61: 1921-1933 (2018)CSIRO Manufacturing2D 3D TSV
2943861270High-Affinity Peptidomimetic Inhibitors of the DCN1-UBC12 Protein-Protein Interaction.EBIJ Med Chem 61: 1934-1950 (2018)Zhejiang University2D 3D TSV
29397723267Increased Potency and Selectivity for Group III Metabotropic Glutamate Receptor Agonists Binding at Dual sites.EBIJ Med Chem 61: 1969-1989 (2018)University of Paris2D 3D TSV
29425031104Selective Inhibitors of Human Neuraminidase 3.EBIJ Med Chem 61: 1990-2008 (2018)University of Alberta2D 3D TSV
2944694882A Structure-Activity Relationship Study of Bitopic NEBIJ Med Chem 61: 2087-2103 (2018)Monash University2D 3D TSV
294578986Synthesis and Biological Evaluation of ( E)-4-Hydroxy-3-methylbut-2-enyl Phosphate (HMBP) Aryloxy Triester Phosphoramidate Prodrugs as Activators of V?9/V?2 T-Cell Immune Responses.EBIJ Med Chem 61: 2111-2117 (2018)Cardiff University2D 3D TSV
2945179420( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation.EBIJ Med Chem 61: 2124-2130 (2018)University of Siena2D 3D TSV
2885022785Natural-Products-Inspired Use of the gem-Dimethyl Group in Medicinal Chemistry.EBIJ Med Chem 61: 2166-2210 (2018)St. John's University2D 3D TSV
2945798280Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.EBIJ Med Chem 61: 2227-2245 (2018)Genentech2D 3D TSV
2944694298Design, Synthesis, and Evaluation of a Novel Series of Indole Sulfonamide Peroxisome Proliferator Activated Receptor (PPAR)?/?/? Triple Activators: Discovery of Lanifibranor, a New Antifibrotic Clinical Candidate.EBIJ Med Chem 61: 2246-2265 (2018)Inventiva2D 3D TSV
2946183371A Systematic Exploration of Macrocyclization in Apelin-13: Impact on Binding, Signaling, Stability, and Cardiovascular Effects.EBIJ Med Chem 61: 2266-2277 (2018)Universit£ de Sherbrooke2D 3D TSV
29466001208Introduction of Intrinsic Kinetics of Protein-Ligand Interactions and Their Implications for Drug Design.EBIJ Med Chem 61: 2292-2302 (2018)Vilnius University2D 3D TSV
29350927102Synthesis and Pharmacological Characterization of C4EBIJ Med Chem 61: 2303-2328 (2018)2D 3D TSV
294618232Development of (6 R)-2-Nitro-6-[4-(trifluoromethoxy)phenoxy]-6,7-dihydro-5 H-imidazo[2,1- b][1,3]oxazine (DNDI-8219): A New Lead for Visceral Leishmaniasis.EBIJ Med Chem 61: 2329-2352 (2018)University of Auckland2D 3D TSV
29499108118Design, Synthesis, and Structure-Activity Relationship Study of 2-Oxo-3,4-dihydropyrimido[4,5- d]pyrimidines as New Colony Stimulating Factor 1 Receptor (CSF1R) Kinase Inhibitors.EBIJ Med Chem 61: 2353-2371 (2018)Chinese Academy of Sciences2D 3D TSV
2946600525Optimization of Metabolic and Renal Clearance in a Series of Indole Acid Direct Activators of 5'-Adenosine Monophosphate-Activated Protein Kinase (AMPK).EBIJ Med Chem 61: 2372-2383 (2018)Pfizer Inc2D 3D TSV
2948586430Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships.EBIJ Med Chem 61: 2384-2409 (2018)Takeda Pharmaceutical Co., Ltd2D 3D TSV
29323899120Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.EBIJ Med Chem 61: 2410-2421 (2018)Vanderbilt University School of Medicine2D 3D TSV
29494161100Potent and Selective Inhibitors of Human Sirtuin 5.EBIJ Med Chem 61: 2460-2471 (2018)Martin-Luther-University Halle-Wittenberg2D 3D TSV
29502405574-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships.EBIJ Med Chem 61: 2472-2489 (2018)Rhône-Poulenc Rorer2D 3D TSV
29406702129Discovery of Novel 1-Cyclopentenyl-3-phenylureas as Selective, Brain Penetrant, and Orally Bioavailable CXCR2 Antagonists.EBIJ Med Chem 61: 2518-2532 (2018)GSK Pharmaceuticals R & D2D 3D TSV
2948587441Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.EBIJ Med Chem 61: 2533-2551 (2018)Sprint Bioscience AB2D 3D TSV
2949911377Class I HDAC Inhibitors Display Different Antitumor Mechanism in Leukemia and Prostatic Cancer Cells Depending on Their p53 Status.EBIJ Med Chem 61: 2589-2603 (2018)Medical University of South Carolina2D 3D TSV
2951004030Discovery of Novel KRAS-PDE? Inhibitors by Fragment-Based Drug Design.EBIJ Med Chem 61: 2604-2610 (2018)Second Military Medical University2D 3D TSV
2954769353Discovery of an Orally Bioavailable Inhibitor of Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation.EBIJ Med Chem 61: 2694-2706 (2018)St. Jude Children's Research Hospital2D 3D TSV
2954346114Discovery of Nanomolar Desmuramylpeptide Agonists of the Innate Immune Receptor Nucleotide-Binding Oligomerization Domain-Containing Protein 2 (NOD2) Possessing Immunostimulatory Properties.EBIJ Med Chem 61: 2707-2724 (2018)University of Ljubljana2D 3D TSV
295260995Design, Synthesis, and Biological Activity of New N-(Phenylmethyl)-benzoxazol-2-thiones as Macrophage Migration Inhibitory Factor (MIF) Antagonists: Efficacies in Experimental Pulmonary Hypertension.EBIJ Med Chem 61: 2725-2736 (2018)Hospital Marie Lannelongue2D 3D TSV
2952863514Structure Based Design of a Grp94-Selective Inhibitor: Exploiting a Key Residue in Grp94 To Optimize Paralog-Selective Binding.EBIJ Med Chem 61: 2793-2805 (2018)Hauptman-Woodward Medical Research Institute2D 3D TSV
2951791187Stable and Long-Lasting, Novel Bicyclic Peptide Plasma Kallikrein Inhibitors for the Treatment of Diabetic Macular Edema.EBIJ Med Chem 61: 2823-2836 (2018)Bicycle Therapeutics Limited2D 3D TSV
2956273774Discovery of LSZ102, a Potent, Orally Bioavailable Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen Receptor Positive Breast Cancer.EBIJ Med Chem 61: 2837-2864 (2018)Novartis Institutes for BioMedical Research2D 3D TSV
2949414810Structure-Activity Relationship in Monosaccharide-Based Toll-Like Receptor 4 (TLR4) Antagonists.EBIJ Med Chem 61: 2895-2909 (2018)University of Milano-Bicocca2D 3D TSV
295226856Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells.EBIJ Med Chem 61: 2910-2923 (2018)Universit£ di Napoli Federico II2D 3D TSV
2949884328Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation.EBIJ Med Chem 61: 3008-3026 (2018)Pfizer Inc2D 3D TSV
2951831936Further Developments of the Phenyl-Pyrrolyl Pentane Series of Nonsteroidal Vitamin D Receptor Modulators as Anticancer Agents.EBIJ Med Chem 61: 3059-3075 (2018)China Pharmaceutical University2D 3D TSV
29561151584,6-Diaminopyrimidines as Highly Preferred Troponin I-Interacting Kinase (TNNI3K) Inhibitors.EBIJ Med Chem 61: 3076-3088 (2018)2D 3D TSV
2955812625Synthesis and Evaluation of the First Fluorescent Antagonists of the Human P2YEBIJ Med Chem 61: 3089-3113 (2018)University Park Nottingham2D 3D TSV
2951831278Discovery of N1-(4-((7-Cyclopentyl-6-(dimethylcarbamoyl)-7 H-pyrrolo[2,3- d]pyrimidin-2-yl)amino)phenyl)- N8-hydroxyoctanediamide as a Novel Inhibitor Targeting Cyclin-dependent Kinase 4/9 (CDK4/9) and Histone Deacetlyase1 (HDAC1) against Malignant Cancer.EBIJ Med Chem 61: 3166-3192 (2018)Nankai University2D 3D TSV
2953784730Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.EBIJ Med Chem 61: 3193-3208 (2018)The University of Texas M.D. Anderson Cancer Center2D 3D TSV
294985171Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.EBIJ Med Chem 61: 3309-3324 (2018)Novartis Institutes for BioMedical Research2D 3D TSV
2959075058Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.EBIJ Med Chem 61: 3350-3369 (2018)ETH Zurich2D 3D TSV
29590751802 H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design.EBIJ Med Chem 61: 3370-3388 (2018)ETH Zurich2D 3D TSV
2954727276New Inhibitors of Breast Cancer Resistance Protein (ABCG2) Containing a 2,4-Disubstituted Pyridopyrimidine Scaffold.EBIJ Med Chem 61: 3389-3408 (2018)University of Bonn2D 3D TSV
2958944178Marbostat-100 Defines a New Class of Potent and Selective Antiinflammatory and Antirheumatic Histone Deacetylase 6 Inhibitors.EBIJ Med Chem 61: 3454-3477 (2018)University of Regensburg2D 3D TSV
2961757245Toward?-Secretase-1 Inhibitors with Improved Isoform Selectivity.EBIJ Med Chem 61: 3491-3502 (2018)AstraZeneca2D 3D TSV
2952609861Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition.EBIJ Med Chem 61: 3516-3540 (2018)eFFECTOR Therapeutics2D 3D TSV
2961422427Orally Available Soluble Epoxide Hydrolase/Phosphodiesterase 4 Dual Inhibitor Treats Inflammatory Pain.EBIJ Med Chem 61: 3541-3550 (2018)University of California Davis2D 3D TSV
2960118544Lead Diversification at the Nanomole Scale Using Liver Microsomes and Quantitative Nuclear Magnetic Resonance Spectroscopy: Application to Phosphodiesterase 2 Inhibitors.EBIJ Med Chem 61: 3626-3640 (2018)Pfizer Inc2D 3D TSV
2959074924Discovery of a Potent (4 R,5 S)-4-Fluoro-5-methylproline Sulfonamide Transient Receptor Potential Ankyrin 1 Antagonist and Its Methylene Phosphate Prodrug Guided by Molecular Modeling.EBIJ Med Chem 61: 3641-3659 (2018)Pharmaron-Beijing Co., Ltd2D 3D TSV
2957871026Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins.EBIJ Med Chem 61: 3660-3673 (2018)Max Planck Institute of Psychiatry2D 3D TSV
29605997160Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1.EBIJ Med Chem 61: 3674-3684 (2018)The University of Queensland2D 3D TSV
2962798145Discovery of a Novel Small-Molecule Modulator of C-X-C Chemokine Receptor Type 7 as a Treatment for Cardiac Fibrosis.EBIJ Med Chem 61: 3685-3696 (2018)Pfizer Inc2D 3D TSV
2962089235Hydroxamic Acids Constitute a Novel Class of Autotaxin Inhibitors that Exhibit in Vivo Efficacy in a Pulmonary Fibrosis Model.EBIJ Med Chem 61: 3697-3711 (2018)National and Kapodistrian University of Athens2D 3D TSV
295894451541-[3-(4-Butylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one (77-LH-28-1) as a Model for the Rational Design of a Novel Class of Brain Penetrant Ligands with High Affinity and Selectivity for Dopamine DEBIJ Med Chem 61: 3712-3725 (2018)Universit£ di Camerino2D 3D TSV
2959526739Tetrahydroquinoline Ring as a Versatile Bioisostere of Tetralin for Melatonin Receptor Ligands.EBIJ Med Chem 61: 3726-3737 (2018)Universit£ degli Studi di Parma2D 3D TSV
2957834332Human?-Defensin 1 and?-Defensin 3 (Mouse Ortholog mBD14) Function as Full Endogenous Agonists at Select Melanocortin Receptors.EBIJ Med Chem 61: 3738-3744 (2018)University of Florida2D 3D TSV
29608300118Structure-Activity Relationship Study of Cyclic Pentapeptide Ligands for Atypical Chemokine Receptor 3 (ACKR3).EBIJ Med Chem 61: 3745-3751 (2018)Kyoto University2D 3D TSV
2970196283Design, Synthesis, and Testing of Potent, Selective Hepsin Inhibitors via Application of an Automated Closed-Loop Optimization Platform.EBIJ Med Chem 61: 4335-4347 (2018)University of Helsinki2D 3D TSV
2971866827Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1.EBIJ Med Chem 61: 4635-4640 (2018)Pfizer Inc2D 3D TSV
2977530360Simultaneous Targeting of RGD-Integrins and Dual Murine Double Minute Proteins in Glioblastoma Multiforme.EBIJ Med Chem 61: 4791-4809 (2018)Universit£ degli Studi di Napoli "Federico II"2D 3D TSV
292519244Targeting Transcriptional Enhanced Associate Domains (TEADs).EBIJ Med Chem 61: 5057-5072 (2018)Universities of Lille2D 3D TSV
2926801910High Mobility Group Box-1 (HMGb1): Current Wisdom and Advancement as a Potential Drug Target.EBIJ Med Chem 61: 5093-5107 (2018)The Feinstein Institute for Medical Research2D 3D TSV
2985206915Identification of Highly Potent Human Immunodeficiency Virus Type-1 Protease Inhibitors against Lopinavir and Darunavir Resistant Viruses from Allophenylnorstatine-Based Peptidomimetics with P2 Tetrahydrofuranylglycine.EBIJ Med Chem 61: 5138-5153 (2018)Kobe Gakuin University2D 3D TSV
297997461Discovery of Highly Potent Pinanamine-Based Inhibitors against Amantadine- and Oseltamivir-Resistant Influenza A Viruses.EBIJ Med Chem 61: 5187-5198 (2018)School of Pharmaceutical Sciences & The Fifth Affiliated Hospital2D 3D TSV
2985661585Discovery and Optimization of a Novel Series of Highly Selective JAK1 Kinase Inhibitors.EBIJ Med Chem 61: 5235-5244 (2018)AstraZeneca2D 3D TSV
2984772425Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase? (PI3K?) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS).EBIJ Med Chem 61: 5245-5256 (2018)Vertex Pharmaceuticals Inc2D 3D TSV
2979271432Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease.EBIJ Med Chem 61: 5269-5278 (2018)Uppsala University2D 3D TSV
2980900450Optimization of 1,4-Oxazine ?-Secretase 1 (BACE1) Inhibitors Toward a Clinical Candidate.EBIJ Med Chem 61: 5292-5303 (2018)Janssen Pharmaceutica NV2D 3D TSV
2985662343Click Chemistry-Based Discovery of [3-Hydroxy-5-(1 H-1,2,3-triazol-4-yl)picolinoyl]glycines as Orally Active Hypoxia-Inducing Factor Prolyl Hydroxylase Inhibitors with Favorable Safety Profiles for the Treatment of Anemia.EBIJ Med Chem 61: 5332-5349 (2018)China Pharmaceutical University2D 3D TSV
2985206886Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.EBIJ Med Chem 61: 5350-5366 (2018)Eberhard Karls University T£bingen2D 3D TSV
2985662543Examination of Diazaspiro Cores as Piperazine Bioisosteres in the Olaparib Framework Shows Reduced DNA Damage and Cytotoxicity.EBIJ Med Chem 61: 5367-5379 (2018)University of Pennsylvania2D 3D TSV
29851481122Discovery of ?-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.EBIJ Med Chem 61: 5380-5394 (2018)University of Florence2D 3D TSV
2978216748Potent and Highly Selective Inhibitors of the Proteasome Trypsin-like Site by Incorporation of Basic Side Chain Containing Amino Acid Derived Sulfonyl Fluorides.EBIJ Med Chem 61: 5395-5411 (2018)University of Glasgow2D 3D TSV
29852070101Discovery of Highly Isoform Selective Orally Bioavailable Phosphoinositide 3-Kinase (PI3K)-? Inhibitors.EBIJ Med Chem 61: 5435-5441 (2018)Pharmaron-Beijing Co., Ltd2D 3D TSV
2985621911Antitumorigenic Properties of Omega-3 Endocannabinoid Epoxides.EBIJ Med Chem 61: 5569-5579 (2018)2D 3D TSV
2987935454Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations.EBIJ Med Chem 61: 5580-5593 (2018)Sanofi-Aventis Deutschland GmbH2D 3D TSV
2987877053Discovery of Novel Pyrazole-Based Selective Aldosterone Synthase (CYP11B2) Inhibitors: A New Template to Coordinate the Heme-Iron Motif of CYP11B2.EBIJ Med Chem 61: 5594-5608 (2018)Mitsubishi Tanabe Pharma Corporation2D 3D TSV
2990611441Design, Synthesis, and Biological Evaluation of Pyrimido[4,5- d]pyrimidine-2,4(1 H,3 H)-diones as Potent and Selective Epidermal Growth Factor Receptor (EGFR) Inhibitors against L858R/T790M Resistance Mutation.EBIJ Med Chem 61: 5609-5622 (2018)East China University of Science and Technology2D 3D TSV
298835366Second Generation of Mannich Base-Type Derivatives with in Vivo Activity against Trypanosoma cruzi.EBIJ Med Chem 61: 5643-5663 (2018)Hospitales Universitarios De Granada/University of Granada2D 3D TSV
298941829Sterol 14?-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis.EBIJ Med Chem 61: 5679-5691 (2018)Vanderbilt University School of Medicine2D 3D TSV
298895264Identification, Characterization, and Optimization of 2,8-Disubstituted-1,5-naphthyridines as Novel Plasmodium falciparum Phosphatidylinositol-4-kinase Inhibitors with in Vivo Efficacy in a Humanized Mouse Model of Malaria.EBIJ Med Chem 61: 5692-5703 (2018)University of Cape Town2D 3D TSV
2987876327Small Molecule Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) Inhibitors: Hit to Lead Optimization of Systemic Agents.EBIJ Med Chem 61: 5704-5718 (2018)Pfizer Inc2D 3D TSV
2941265915Retinoic Acid Receptor-Related Orphan Receptor ?t (ROR?t) Agonists as Potential Small Molecule Therapeutics for Cancer Immunotherapy.EBIJ Med Chem 61: 5794-5804 (2018)Fudan University2D 3D TSV
299660944Deciphering the Inhibition of the Neuronal Calcium Sensor 1 and the Guanine Exchange Factor Ric8a with a Small Phenothiazine Molecule for the Rational Generation of Therapeutic Synapse Function Regulators.EBIJ Med Chem 61: 5910-5921 (2018)Biological Research Center2D 3D TSV
29909635160Identification and Pharmacological Profile of an Indane Based Series of Ghrelin Receptor Full Agonists.EBIJ Med Chem 61: 5974-5987 (2018)AstraZeneca2D 3D TSV
299755293Discovery of 5-Cyano-6-phenylpyrimidin Derivatives Containing an Acylurea Moiety as Orally Bioavailable Reversal Agents against P-Glycoprotein-Mediated Mutidrug Resistance.EBIJ Med Chem 61: 5988-6001 (2018)Zhengzhou University2D 3D TSV
2985660940Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.EBIJ Med Chem 61: 6002-6017 (2018)Vanderbilt University2D 3D TSV
2993974210Targeting Myeloid Differentiation Using Potent 2-Hydroxypyrazolo[1,5- a]pyridine Scaffold-Based Human Dihydroorotate Dehydrogenase Inhibitors.EBIJ Med Chem 61: 6034-6055 (2018)University of Turin2D 3D TSV
2993974630Synthesis and Evaluation of a Novel Bivalent Selective Antagonist for the Mu-Delta Opioid Receptor Heterodimer that Reduces Morphine Withdrawal in Mice.EBIJ Med Chem 61: 6075-6086 (2018)2D 3D TSV
299538087Exploration of Benzothiazole Rhodacyanines as Allosteric Inhibitors of Protein-Protein Interactions with Heat Shock Protein 70 (Hsp70).EBIJ Med Chem 61: 6163-6177 (2018)University of California at San Francisco2D 3D TSV
2995381224Optimization of Isothiazolo[4,3- b]pyridine-Based Inhibitors of Cyclin G Associated Kinase (GAK) with Broad-Spectrum Antiviral Activity.EBIJ Med Chem 61: 6178-6192 (2018)Stanford University2D 3D TSV
2992493158Development of New Photoswitchable Azobenzene Based ?-Aminobutyric Acid (GABA) Uptake Inhibitors with Distinctly Enhanced Potency upon Photoactivation.EBIJ Med Chem 61: 6211-6235 (2018)Ludwig-Maximilians-University Munich2D 3D TSV
29965759262,4-Diaminoquinazolines as Dual Toll-like Receptor (TLR) 7/8 Modulators for the Treatment of Hepatitis B Virus.EBIJ Med Chem 61: 6236-6246 (2018)Janssen Infectious Diseases-Diagnostics BVBA2D 3D TSV
2990639610Synthesis and Evaluation of N-Phenyl-3-sulfamoyl-benzamide Derivatives as Capsid Assembly Modulators Inhibiting Hepatitis B Virus (HBV).EBIJ Med Chem 61: 6247-6260 (2018)Janssen Pharmaceutical Companies of Johnson & Johnson2D 3D TSV
29860841140?-Arylidene Diacylglycerol-Lactones (DAG-Lactones) as Selective Ras Guanine-Releasing Protein 3 (RasGRP3) Ligands.EBIJ Med Chem 61: 6261-6276 (2018)Seoul National University2D 3D TSV
299200937Discovery of the Human Immunodeficiency Virus Type 1 (HIV-1) Attachment Inhibitor Temsavir and Its Phosphonooxymethyl Prodrug Fostemsavir.EBIJ Med Chem 61: 6308-6327 (2018)2D 3D TSV
299368345Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands.EBIJ Med Chem 61: 6339-6349 (2018)Showa Pharmaceutical University2D 3D TSV
3001548844Discovery, Synthesis, Pharmacological Profiling, and Biological Characterization of Brintonamides A-E, Novel Dual Protease and GPCR Modulators from a Marine Cyanobacterium.EBIJ Med Chem 61: 6364-6378 (2018)University of Florida2D 3D TSV
295899354Lipophilic Efficiency as an Important Metric in Drug Design.EBIJ Med Chem 61: 6401-6420 (2018)Pfizer Inc2D 3D TSV
295094118UNC-51-like Kinase 1: From an Autophagic Initiator to Multifunctional Drug Target.EBIJ Med Chem 61: 6491-6500 (2018)Sichuan Universitt China Hospital2D 3D TSV
2995380988Discovery of Reversible DNA Methyltransferase and Lysine Methyltransferase G9a Inhibitors with Antitumoral in Vivo Efficacy.EBIJ Med Chem 61: 6518-6545 (2018)Universidad de Oviedo-Principado de Asturias2D 3D TSV
299898171325 S-Adamantyl-23-yne-26,27-dinor-1?,25-dihydroxyvitamin DEBIJ Med Chem 61: 6658-6673 (2018)Universidad de Santiago de Compostela2D 3D TSV
2999043424Optimizing a Weakly Binding Fragment into a Potent ROR?t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.EBIJ Med Chem 61: 6724-6735 (2018)2D 3D TSV
29990431138Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets.EBIJ Med Chem 61: 6830-6845 (2018)University of California San Francisco2D 3D TSV
2996903024Contilisant, a Tetratarget Small Molecule for Alzheimer's Disease Therapy Combining Cholinesterase, Monoamine Oxidase Inhibition, and H3R Antagonism with S1R Agonism Profile.EBIJ Med Chem 61: 6937-6943 (2018)IQOG, CSIC2D 3D TSV