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PMIDDataArticle TitleCitationOrganizationData Download
30999237 90 Discovery of 7H-pyrrolo[2,3-d]pyrimidine derivatives as selective covalent irreversible inhibitors of interleukin-2-inducible T-cell kinase (Itk).EBI Eur J Med Chem 173: 167-183 (2019) Peking University 2D 3D TSV
30998845 58 Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.EBI J Med Chem 62: 4526-4542 (2019) Sichuan University 2D 3D TSV
30998359 34 Novel Deazaflavin Analogues Potently Inhibited Tyrosyl DNA Phosphodiesterase 2 (TDP2) and Strongly Sensitized Cancer Cells toward Treatment with Topoisomerase II (TOP2) Poison Etoposide.EBI J Med Chem 62: 4669-4682 (2019) National Cancer Institute 2D 3D TSV
30998358 60 Novel Tetrahydroquinazolinamines as Selective Histamine 3 Receptor Antagonists for the Treatment of Obesity.EBI J Med Chem 62: 4638-4655 (2019) Academy of Scientific and Innovative Research (AcSIR) 2D 3D TSV
30998356 26 Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy.EBI J Med Chem 62: 4401-4410 (2019) Celgene Corporation 2D 3D TSV
30998353 10 Discovery of 3-(Indol-5-yl)-indazole Derivatives as Novel Myeloid Differentiation Protein 2/Toll-like Receptor 4 Antagonists for Treatment of Acute Lung Injury.EBI J Med Chem 62: 5453-5469 (2019) Wenzhou Medical University 2D 3D TSV
30996817 7 Exploiting Chemical Toolboxes for the Expedited Generation of Tetracyclic Quinolines as a Novel Class of PXR Agonists.EBI ACS Med Chem Lett 10: 677-681 (2019) University of Perugia 2D 3D TSV
30996816 6 Novel Sustainable-by-Design HDAC Inhibitors for the Treatment of Alzheimer's Disease.EBI ACS Med Chem Lett 10: 671-676 (2019) University of Bras£lia 2D 3D TSV
30996814 28 ?,?-Diketocarboxylic Acids and Their Esters Act as Carbonic Anhydrase IX and XII Selective Inhibitors.EBI ACS Med Chem Lett 10: 661-665 (2019) University of Florence 2D 3D TSV
30996808 82 Identification of Isoform 2 Acid-Sensing Ion Channel Inhibitors as Tool Compounds for Target Validation Studies in CNS.EBI ACS Med Chem Lett 10: 627-632 (2019) Promidis 2D 3D TSV
30996804 20 Identification of a Strigoterpenoid with Dual Nrf2 and Nf-?B Modulatory Activity.EBI ACS Med Chem Lett 10: 606-610 (2019) Universit£ del Piemonte Orientale 2D 3D TSV
30996803 2 Identification of the 2-Benzoxazol-2-yl-phenol Scaffold as New Hit for JMJD3 Inhibition.EBI ACS Med Chem Lett 10: 601-605 (2019) Institute of Biomolecular Chemistry (ICB) 2D 3D TSV
30996802 52 Polycyclic Maleimide-based Scaffold as New Privileged Structure for Navigating the Cannabinoid System Opportunities.EBI ACS Med Chem Lett 10: 596-600 (2019) University of Bologna 2D 3D TSV
30996800 4 EC18 as a Tool To Understand the Role of HCN4 Channels in Mediating Hyperpolarization-Activated Current in Tissues.EBI ACS Med Chem Lett 10: 584-589 (2019) University of Florence 2D 3D TSV
30996794 27 Novel Phenyldiazenyl Fibrate Analogues as PPAR ?/?/? Pan-Agonists for the Amelioration of Metabolic Syndrome.EBI ACS Med Chem Lett 10: 545-551 (2019) University of Chieti "G. d.Annunzio" 2D 3D TSV
30996792 20 Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.EBI ACS Med Chem Lett 10: 534-538 (2019) Nerviano Medical Sciences S.r.l. 2D 3D TSV
30996791 6 SAR Studies and Biological Characterization of a Chromen-4-one Derivative as an Anti-EBI ACS Med Chem Lett 10: 528-533 (2019) University of Modena and Reggio Emilia 2D 3D TSV
30996787 13 Investigation around the Oxadiazole Core in the Discovery of a New Chemotype of Potent and Selective FXR Antagonists.EBI ACS Med Chem Lett 10: 504-510 (2019) University of Naples "Federico II" 2D 3D TSV
30996786 37 Drug Design and Synthesis of First in Class PDZ1 Targeting NHERF1 Inhibitors as Anticancer Agents.EBI ACS Med Chem Lett 10: 499-503 (2019) Sapienza University of Rome 2D 3D TSV
30996785 44 Investigation on 2',3'-EBI ACS Med Chem Lett 10: 493-498 (2019) University of Camerino 2D 3D TSV
30996784 4 Discovering New Casein Kinase 1d Inhibitors with an Innovative Molecular Dynamics Enabled Virtual Screening Workflow.EBI ACS Med Chem Lett 10: 487-492 (2019) Pfizer Inc. 2D 3D TSV
30996782 4 First-of-its-kind STARDEBI ACS Med Chem Lett 10: 475-480 (2019) University of Pisa 2D 3D TSV
30996781 14 Discovery of the First-in-Class GSK-3?/HDAC Dual Inhibitor as Disease-Modifying Agent To Combat Alzheimer's Disease.EBI ACS Med Chem Lett 10: 469-474 (2019) Alma Mater Studiorum-University of Bologna 2D 3D TSV
30996779 7 Discovery of Pyrido[3',2':5,6]thiopyrano[4,3-EBI ACS Med Chem Lett 10: 457-462 (2019) Universit£ di Pisa 2D 3D TSV
30996778 20 Novel Cyclic Biphalin Analogues by Ruthenium-Catalyzed Ring Closing Metathesis: EBI ACS Med Chem Lett 10: 450-456 (2019) Universit£ di Chieti-Pescara "G. d'Annunzio" 2D 3D TSV
30996776 12 Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3.EBI ACS Med Chem Lett 10: 437-443 (2019) University of Turin 2D 3D TSV
30996772 55 -Nitrosulfonamides as Carbonic Anhydrase Inhibitors: A Promising Chemotype for Targeting Chagas Disease and Leishmaniasis.EBI ACS Med Chem Lett 10: 413-418 (2019) University of Florence 2D 3D TSV
30996771 24 Novel Isoxazole Derivatives with Potent FXR Agonistic Activity Prevent Acetaminophen-Induced Liver Injury.EBI ACS Med Chem Lett 10: 407-412 (2019) University of Naples "Federico II" 2D 3D TSV
30996770 9 Discovery of 1,4-Naphthoquinones as a New Class of Antiproliferative Agents Targeting GPR55.EBI ACS Med Chem Lett 10: 402-406 (2019) University of Calabria 2D 3D TSV
30995568 9 Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.EBI Eur J Med Chem 173: 154-166 (2019) KU Leuven 2D 3D TSV
30995567 5 Synthetic approaches and pharmaceutical applications of chloro-containing molecules for drug discovery: A critical review.EBI Eur J Med Chem 173: 117-153 (2019) Wuhan University of Technology 2D 3D TSV
30995398 6 Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design.EBI J Med Chem 62: 4742-4754 (2019) Mutabilis 2D 3D TSV
30995036 52 Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.EBI J Med Chem 62: 4656-4668 (2019) Novartis Institutes for BioMedical Research 2D 3D TSV
30992165 21 Discovery of trans-3-(pyridin-3-yl)acrylamide-derived sulfamides as potent nicotinamide phosphoribosyltransferase (NAMPT) inhibitors for the potential treatment of cancer.EBI Bioorg Med Chem Lett 29: 1502-1506 (2019) Chinese Academy of Sciences 2D 3D TSV
30992164 3 Design, synthesis and biological activity of deuterium-based FFA1 agonists with improved pharmacokinetic profiles.EBI Bioorg Med Chem Lett 29: 1471-1475 (2019) Guangdong Pharmaceutical University 2D 3D TSV
30987781 88 Novel 7-formyl-naphthyridyl-ureas derivatives as potential selective FGFR4 inhibitors: Design, synthesis, and biological activity studies.EBI Bioorg Med Chem 27: 1932-1941 (2019) Southeast University 2D 3D TSV
30987780 23 New analogs of SYA013 as sigma-2 ligands with anticancer activity.EBI Bioorg Med Chem 27: 2629-2636 (2019) Florida A&M University 2D 3D TSV
30986571 66 Discovery of (R)-5-((5-(1-methyl-1H-pyrazol-4-yl)-4-(methylamino)pyrimidin-2-yl)amino)-3-(piperidin-3-yloxy)picolinonitrile, a novel CHK1 inhibitor for hematologic malignancies.EBI Eur J Med Chem 173: 44-62 (2019) Zhejiang University 2D 3D TSV
30986068 112 Structure Overhaul Affords a Potent Purine PI3K? Inhibitor with Improved Tolerability.EBI J Med Chem 62: 4370-4382 (2019) TBA 2D 3D TSV
30986062 40 Novel Lysine-Based Thioureas as Mechanism-Based Inhibitors of Sirtuin 2 (SIRT2) with Anticancer Activity in a Colorectal Cancer Murine Model.EBI J Med Chem 62: 4131-4141 (2019) TBA 2D 3D TSV
30986059 6 Inhibiting Hedgehog: An Update on Pharmacological Compounds and Targeting Strategies.EBI J Med Chem 62: 8392-8411 (2019) Philipps University Marburg 2D 3D TSV
30981605 40 Chemical synthesis, microbial transformation and biological evaluation of tetrahydroprotoberberines as dopamine D1/D2 receptor ligands.EBI Bioorg Med Chem 27: 2100-2111 (2019) Huzhou University 2D 3D TSV
30981578 46 Design, synthesis and structure-activity relationship study of aminopyridine derivatives as novel inhibitors of Janus kinase 2.EBI Bioorg Med Chem Lett 29: 1507-1513 (2019) East China University of Science & Technology 2D 3D TSV
30981577 24 Synthesis and evaluation of histamine HEBI Bioorg Med Chem Lett 29: 1492-1496 (2019) Jiangsu Marine Resources Development Research Institute 2D 3D TSV
30978562 19 High affinity CXCR4 inhibitors generated by linking low affinity peptides.EBI Eur J Med Chem 172: 174-185 (2019) University of California San Diego 2D 3D TSV
30978561 50 Synthesis and biological evaluation of tryptophan-derived rhodanine derivatives as PTP1B inhibitors and anti-bacterial agents.EBI Eur J Med Chem 172: 163-173 (2019) Yanbian University College of Pharmacy 2D 3D TSV
30978560 7 Structure-based modification of carbonyl-diphenylpyrimidines (Car-DPPYs) as a novel focal adhesion kinase (FAK) inhibitor against various stubborn cancer cells.EBI Eur J Med Chem 172: 154-162 (2019) The First Affiliated Hospital of Dalian Medical University 2D 3D TSV
30978559 38 Third-generation CDK inhibitors: A review on the synthesis and binding modes of Palbociclib, Ribociclib and Abemaciclib.EBI Eur J Med Chem 172: 143-153 (2019) University of Padova 2D 3D TSV
30977659 35 Design and Synthesis of Type-IV Inhibitors of BRAF Kinase That Block Dimerization and Overcome Paradoxical MEK/ERK Activation.EBI J Med Chem 62: 3886-3897 (2019) University of South Carolina 2D 3D TSV
30975623 34 Discovery of 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-ones based novel, potent and PI3K? selective inhibitors.EBI Bioorg Med Chem Lett 29: 1313-1319 (2019) Zydus Research Centre 2D 3D TSV
30975505 7 Scaffold hopping of fused piperidine-type NK3 receptor antagonists to reduce environmental impact.EBI Bioorg Med Chem 27: 2019-2026 (2019) Kyoto University 2D 3D TSV
30975503 99 Discovery, synthesis, biological evaluation and molecular docking study of (R)-5-methylmellein and its analogs as selective monoamine oxidase A inhibitors.EBI Bioorg Med Chem 27: 2027-2040 (2019) Fudan University 2D 3D TSV
30973735 91 Design of a Cyclin G Associated Kinase (GAK)/Epidermal Growth Factor Receptor (EGFR) Inhibitor Set to Interrogate the Relationship of EGFR and GAK in Chordoma.EBI J Med Chem 62: 4772-4778 (2019) University of North Carolina at Chapel Hill 2D 3D TSV
30973731 33 Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.EBI J Med Chem 62: 4683-4702 (2019) Astex Pharmaceuticals 2D 3D TSV
30973727 120 Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.EBI J Med Chem 62: 5148-5175 (2019) The Walter and Eliza Hall Institute for Medical Research 2D 3D TSV
30968693 35 Discovery of Conformational Control Inhibitors Switching off the Activated c-KIT and Targeting a Broad Range of Clinically Relevant c-KIT Mutants.EBI J Med Chem 62: 3940-3957 (2019) National Health Research Institutes 2D 3D TSV
30967304 7 Synthesis and characterization of hydrogen peroxide activated estrogen receptor beta ligands.EBI Bioorg Med Chem 27: 2075-2082 (2019) University of Richmond 2D 3D TSV
30967303 3 Kinase inhibitions in pyrido[4,3-h] and [3,4-g]quinazolines: Synthesis, SAR and molecular modeling studies.EBI Bioorg Med Chem 27: 2083-2089 (2019) Universit£ Clermont Auvergne 2D 3D TSV
30964988 26 Design and Identification of a Novel, Functionally Subtype Selective GABAEBI J Med Chem 62: 5773-5796 (2019) Pfizer Inc. 2D 3D TSV
30964987 13 Development of Novel Epoxyketone-Based Proteasome Inhibitors as a Strategy To Overcome Cancer Resistance to Carfilzomib and Bortezomib.EBI J Med Chem 62: 4444-4455 (2019) University of Kentucky 2D 3D TSV
30964669 15 Galloyl Carbohydrates with Antiangiogenic Activity Mediated by Capillary Morphogenesis Gene 2 (CMG2) Protein Binding.EBI J Med Chem 62: 3958-3970 (2019) Instituto de Qu£mica M£dica (IQM 2D 3D TSV
30964661 109 DEBI J Med Chem 62: 4755-4771 (2019) Icahn School of Medicine at Mount Sinai 2D 3D TSV
30964295 26 Novel 15-Lipoxygenase-1 Inhibitor Protects Macrophages from Lipopolysaccharide-Induced Cytotoxicity.EBI J Med Chem 62: 4624-4637 (2019) University of Groningen 2D 3D TSV
30964293 40 Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable ROR? Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer.EBI J Med Chem 62: 4716-4730 (2019) Chinese Academy of Sciences 2D 3D TSV
30964292 42 Difluoromethylene at the ?-Lactam ?-Position Improves 11-Deoxy-8-aza-PGEEBI J Med Chem 62: 4731-4741 (2019) Cayman Chemical Company, Inc. 2D 3D TSV
30964291 32 Discovery of [1,2,4]Triazolo[4,3- a]pyridines as Potent Inhibitors Targeting the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Interaction.EBI J Med Chem 62: 4703-4715 (2019) Shenyang Pharmaceutical University 2D 3D TSV
30964290 120 Selective Inhibition of Histone Deacetylase 10: Hydrogen Bonding to the Gatekeeper Residue is Implicated.EBI J Med Chem 62: 4426-4443 (2019) European Molecular Biology Laboratory 2D 3D TSV
30964283 52 Plasmodium Purine Metabolism and Its Inhibition by Nucleoside and Nucleotide Analogues.EBI J Med Chem 62: 8365-8391 (2019) Universit£ Montpellier 2D 3D TSV
30962087 21 Structure-guided design of antibacterials that allosterically inhibit DNA gyrase.EBI Bioorg Med Chem Lett 29: 1407-1412 (2019) GlaxoSmithKline 2D 3D TSV
30962086 1 Discovery of an EGFR tyrosine kinase inhibitor from Ilex latifolia in breast cancer therapy.EBI Bioorg Med Chem Lett 29: 1282-1290 (2019) Wannan Medical College 2D 3D TSV
30959323 38 Discovery and optimization of thienopyridine derivatives as novel urea transporter inhibitors.EBI Eur J Med Chem 172: 131-142 (2019) Peking University 2D 3D TSV
30959322 47 Probing structural requirements for human topoisomerase I inhibition by a novel N1-Biphenyl fluoroquinolone.EBI Eur J Med Chem 172: 109-130 (2019) University of Iowa 2D 3D TSV
30956014 1 Cu-mediated synthesis of differentially substituted diazepines as AChE inhibitors; validation through molecular docking and Lipinski's filter to develop novel anti-neurodegenerative drugs.EBI Bioorg Med Chem Lett 29: 1308-1312 (2019) The South India Textile Research Association 2D 3D TSV
30956012 32 Design, synthesis, evaluation and molecular modeling study of 4-N-phenylaminoquinolines for Alzheimer disease treatment.EBI Bioorg Med Chem Lett 29: 1325-1329 (2019) Tianjin University of Technology 2D 3D TSV
30956011 61 Nucleoside protein arginine methyltransferase 5 (PRMT5) inhibitors.EBI Bioorg Med Chem Lett 29: 1264-1269 (2019) Prelude Therapeutics 2D 3D TSV
30954777 9 PIM kinase inhibitors: Structural and pharmacological perspectives.EBI Eur J Med Chem 172: 95-108 (2019) NRI Institute of Pharmacy 2D 3D TSV
30954428 7 Peptide-based covalent inhibitors of MALT1 paracaspase.EBI Bioorg Med Chem Lett 29: 1336-1339 (2019) Harvard Medical School 2D 3D TSV
30954427 5 Design, synthesis, and biological evaluation of novel pyrrolo[1,2-a]pyrazine derivatives.EBI Bioorg Med Chem Lett 29: 1350-1356 (2019) Yonsei University 2D 3D TSV
30954331 54 Proline-based hydroxamates targeting the zinc-dependent deacetylase LpxC: Synthesis, antibacterial properties, and docking studies.EBI Bioorg Med Chem 27: 1997-2018 (2019) University of Hamburg 2D 3D TSV
30952594 13 Synthesis of ?-methylstilbenes using an aqueous Wittig methodology and application toward the development of potent human aromatase inhibitors.EBI Bioorg Med Chem Lett 29: 1395-1398 (2019) McMaster University 2D 3D TSV
30952592 206 Accelerating the discovery of DGAT1 inhibitors through the application of parallel medicinal chemistry (PMC).EBI Bioorg Med Chem Lett 29: 1380-1385 (2019) Merck & Co. Inc 2D 3D TSV
30952591 16 Structural requirements of cholenamide derivatives as the LXR ligands.EBI Bioorg Med Chem Lett 29: 1330-1335 (2019) Niigata University of Pharmacy and Applied Life Sciences 2D 3D TSV
30952590 19 Benzothiophene derivatives as phosphodiesterase 10A (PDE10A) inhibitors: Hit-to-lead studies.EBI Bioorg Med Chem Lett 29: 1419-1422 (2019) Asubio Pharma Co., Ltd. 2D 3D TSV
30952387 22 Dispiropyrrolidinyl-piperidone embedded indeno[1,2-b]quinoxaline heterocyclic hybrids: Synthesis, cholinesterase inhibitory activity and their molecular docking simulation.EBI Bioorg Med Chem 27: 2621-2628 (2019) King Saud University 2D 3D TSV
30951311 13 Synthesis and Anti-HCV Activities of 4'-Fluoro-2'-Substituted Uridine Triphosphates and Nucleotide Prodrugs: Discovery of 4'-Fluoro-2'- C-methyluridine 5'-Phosphoramidate Prodrug (AL-335) for the Treatment of Hepatitis C Infection.EBI J Med Chem 62: 4555-4570 (2019) Janssen BioPharma, Inc. 2D 3D TSV
30947123 26 Modulation of the spacer in N,N-bis(alkanol)amine aryl ester heterodimers led to the discovery of a series of highly potent P-glycoprotein-based multidrug resistance (MDR) modulators.EBI Eur J Med Chem 172: 71-94 (2019) University of Florence 2D 3D TSV
30943032 31 Structure- and Ligand-Based Discovery of Chromane Arylsulfonamide NaEBI J Med Chem 62: 4091-4109 (2019) Genentech 2D 3D TSV
30943030 97 Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases.EBI J Med Chem 62: 7589-7602 (2019) University of Nebraska Medical Center 2D 3D TSV
30943029 59 3,5,7-Substituted Pyrazolo[4,3- d]pyrimidine Inhibitors of Cyclin-Dependent Kinases and Their Evaluation in Lymphoma Models.EBI J Med Chem 62: 4606-4623 (2019) Palack£ University and Institute of Experimental Botany 2D 3D TSV
30943028 66 Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.EBI J Med Chem 62: 4467-4482 (2019) University of Turin 2D 3D TSV
30940566 17 Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling.EBI Bioorg Med Chem 27: 1981-1989 (2019) University of Illinois at Chicago 2D 3D TSV
30940565 93 Structure-activity relationship study of estrogen receptor down-regulators with a diphenylmethane skeleton.EBI Bioorg Med Chem 27: 1952-1961 (2019) the University of Tokyo 2D 3D TSV
30940564 13 Discovery of thiazolidin-4-one urea analogues as novel multikinase inhibitors that potently inhibit FLT3 and VEGFR2.EBI Bioorg Med Chem 27: 2127-2139 (2019) Zhuhai Campus of Zunyi Medical University 2D 3D TSV
30939353 2 Exploring the PROTAC degron candidates: OBHSA with different side chains as novel selective estrogen receptor degraders (SERDs).EBI Eur J Med Chem 172: 48-61 (2019) Wuhan University 2D 3D TSV
30939351 7 Anti-PqsR compounds as next-generation antibacterial agents against Pseudomonas aeruginosa: A review.EBI Eur J Med Chem 172: 26-35 (2019) Mashhad University of Medical Sciences 2D 3D TSV
30939349 39 Structural optimization on a virtual screening hit of smoothened receptor.EBI Eur J Med Chem 172: 1-15 (2019) Soochow University 2D 3D TSV
30939017 37 Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.EBI J Med Chem 62: 5025-5039 (2019) Merck Healthcare 2D 3D TSV
30939014 143 Synthesis and Structure-Affinity Relationships of Spirocyclic Benzopyrans with Exocyclic Amino Moiety.EBI J Med Chem 62: 4204-4217 (2019) Universit£t M£nster 2D 3D TSV
30939008 50 Identification of Pyrrolo[2,3- d]pyrimidine-Based Derivatives as Potent and Orally Effective Fms-like Tyrosine Receptor Kinase 3 (FLT3) Inhibitors for Treating Acute Myelogenous Leukemia.EBI J Med Chem 62: 4158-4173 (2019) TBA 2D 3D TSV
30939001 1 Synthetic Approaches to the New Drugs Approved During 2017.EBI J Med Chem 62: 7340-7382 (2019) Seattle Genetics, Inc. 2D 3D TSV
30938524 21 Design, Synthesis, and Pharmacokinetic Evaluation of Phosphate and Amino Acid Ester Prodrugs for Improving the Oral Bioavailability of the HIV-1 Protease Inhibitor Atazanavir.EBI J Med Chem 62: 3553-3574 (2019) TBA 2D 3D TSV
30933853 55 Caprazamycins: Promising lead structures acting on a novel antibacterial target MraY.EBI Eur J Med Chem 171: 462-474 (2019) Griffith University 2D 3D TSV
30929949 2 Profiling withanolide A for therapeutic targets in neurodegenerative diseases.EBI Bioorg Med Chem 27: 2508-2520 (2019) University of Basel 2D 3D TSV
30929436 88 Novel Chemical Series of 5-Lipoxygenase-Activating Protein Inhibitors for Treatment of Coronary Artery Disease.EBI J Med Chem 62: 4325-4349 (2019) TBA 2D 3D TSV
30929420 108 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer.EBI J Med Chem 62: 3971-3988 (2019) Vanderbilt University School of Medicine 2D 3D TSV
30928713 14 GABA allosteric modulators: An overview of recent developments in non-benzodiazepine modulators.EBI Eur J Med Chem 171: 434-461 (2019) The University of Sydney 2D 3D TSV
30928711 15 Stereoselective synthesis and biological evaluation as inhibitors of hepatitis C virus RNA polymerase of GSK3082 analogues with structural diversity at the 5-position.EBI Eur J Med Chem 171: 401-419 (2019) CSIC - Universidad de Zaragoza 2D 3D TSV
30928709 30 Novel benzenesulfonamide and 1,2-benzisothiazol-3(2H)-one-1,1-dioxide derivatives as potential selective COX-2 inhibitors.EBI Eur J Med Chem 171: 372-382 (2019) Al-Azhar University 2D 3D TSV
30928706 30 New pyrazole derivatives: Synthesis, anti-inflammatory activity, cycloxygenase inhibition assay and evaluation of mPGES.EBI Eur J Med Chem 171: 332-342 (2019) Cairo University 2D 3D TSV
30928197 13 Structural hybridization of pyrrolidine-based T-type calcium channel inhibitors and exploration of their analgesic effects in a neuropathic pain model.EBI Bioorg Med Chem Lett 29: 1168-1172 (2019) Korea Institute of Science and Technology 2D 3D TSV
30928196 5 Identification of ortho-hydroxy anilide as a novel scaffold for lysine demethylase 5 inhibitors.EBI Bioorg Med Chem Lett 29: 1173-1176 (2019) Kyoto Prefectural University of Medicine 2D 3D TSV
30927566 52 Discovery of novel mutant-combating ALK and ROS1 dual inhibitors bearing imidazolidin-2-one moiety with reasonable PK properties.EBI Eur J Med Chem 171: 297-309 (2019) Shenyang Pharmaceutical University 2D 3D TSV
30927565 11 Design, synthesis and biological evaluation of novel uracil derivatives bearing 1, 2, 3-triazole moiety as thymidylate synthase (TS) inhibitors and as potential antitumor drugs.EBI Eur J Med Chem 171: 282-296 (2019) China Medical University 2D 3D TSV
30926315 75 Discovery of potent anti-inflammatory 4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl) pyrimidin-2-amines for use as Janus kinase inhibitors.EBI Bioorg Med Chem 27: 2592-2597 (2019) Central China Normal University 2D 3D TSV
30926312 15 Binding pocket-based design, synthesis and biological evaluation of novel selective BRD4-BD1 inhibitors.EBI Bioorg Med Chem 27: 1871-1881 (2019) Central South University 2D 3D TSV
30926311 16 Identification of highly potent and selective MMP2 inhibitors addressing the S1' subsite with d-proline-based compounds.EBI Bioorg Med Chem 27: 1891-1902 (2019) University of Florence 2D 3D TSV
30926247 18 Benzimidazole-based DGAT1 inhibitors with a [3.1.0] bicyclohexane carboxylic acid moiety.EBI Bioorg Med Chem Lett 29: 1182-1186 (2019) Merck & Co. 2D 3D TSV
30925341 4 Discovery and biological evaluation of novel androgen receptor antagonist for castration-resistant prostate cancer.EBI Eur J Med Chem 171: 265-281 (2019) Sichuan University and Collaborative Innovation Center for Biotherapy 2D 3D TSV
30925339 3 Synthesis and structure-bactericidal activity relationships of non-ketolides: 9-Oxime clarithromycin 11,12-cyclic carbonate featured with three-to eight-atom-length spacers at 3-OH.EBI Eur J Med Chem 171: 235-254 (2019) Beijing Institute of Technology 2D 3D TSV
30925338 60 Discovery of novel glycogen synthase kinase-3? inhibitors: Structure-based virtual screening, preliminary SAR and biological evaluation for treatment of acute myeloid leukemia.EBI Eur J Med Chem 171: 221-234 (2019) Peking University 2D 3D TSV
30925337 27 Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination.EBI Eur J Med Chem 171: 209-220 (2019) Fudan University 2D 3D TSV
30925064 204 Carbonic Anhydrase XII Inhibitors Overcome Temozolomide Resistance in Glioblastoma.EBI J Med Chem 62: 4174-4192 (2019) Griffith University 2D 3D TSV
30925062 34 Identification of Thienopyrimidine Scaffold as an Inhibitor of the ABC Transport Protein ABCC1 (MRP1) and Related Transporters Using a Combined Virtual Screening Approach.EBI J Med Chem 62: 4383-4400 (2019) Rheinische Friedrich-Wilhelms-University of Bonn 2D 3D TSV
30925056 9 Novel Pyrazolo[4,3- d]pyrimidine as Potent and Orally Active Inducible Nitric Oxide Synthase (iNOS) Dimerization Inhibitor with Efficacy in Rheumatoid Arthritis Mouse Model.EBI J Med Chem 62: 4013-4031 (2019) Anhui Medical University 2D 3D TSV
30924650 73 Structural Simplification of a Tetrahydroquinoline-Core Peptidomimetic ?-Opioid Receptor (MOR) Agonist/?-Opioid Receptor (DOR) Antagonist Produces Improved Metabolic Stability.EBI J Med Chem 62: 4142-4157 (2019) University of Michigan 2D 3D TSV
30921693 37 Neutral sphingomyelinase 2 inhibitors based on the 4-(1H-imidazol-2-yl)-2,6-dialkoxyphenol scaffold.EBI Eur J Med Chem 170: 276-289 (2019) Johns Hopkins University 2D 3D TSV
30920216 6 Bioactive Dimeric Acylphloroglucinols from the Mexican Fern Elaphoglossum paleaceum.EBI J Nat Prod 82: 785-791 (2019) Universidad Aut£noma del Estado de Morelos 2D 3D TSV
30916966 116 Dual Pharmacophores Explored via Structure-Activity Relationship (SAR) Matrix: Insights into Potent, Bifunctional Opioid Ligand Design.EBI J Med Chem 62: 4193-4203 (2019) TBA 2D 3D TSV
30916555 43 Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia.EBI J Med Chem 62: 4218-4224 (2019) Sun Yat-sen University 2D 3D TSV
30910462 53 Discovery of 1,3-diphenyl-1H-pyrazole derivatives containing rhodanine-3-alkanoic acid groups as potential PTP1B inhibitors.EBI Bioorg Med Chem Lett 29: 1187-1193 (2019) Yanbian University 2D 3D TSV
30910460 24 Bioactivity-guided identification of flavonoids with cholinesterase and ?-amyloid peptide aggregation inhibitory effects from the seeds of Millettia pachycarpa.EBI Bioorg Med Chem Lett 29: 1194-1198 (2019) Sichuan University 2D 3D TSV
30910459 34 Surveying heterocycles as amide bioisosteres within a series of mGluEBI Bioorg Med Chem Lett 29: 1211-1214 (2019) Vanderbilt University 2D 3D TSV
30909021 21 Insights into the chemistry and therapeutic potential of furanones: Aáversatile pharmacophore.EBI Eur J Med Chem 171: 66-92 (2019) Jamia Hamdard 2D 3D TSV
30908048 285 Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.EBI J Med Chem 62: 3989-4012 (2019) University of Modena and Reggio Emilia 2D 3D TSV
30907079 6 Concise Modular Synthesis of Thalassotalic Acids A-C.EBI J Nat Prod 82: 1045-1048 (2019) TBA 2D 3D TSV
30904783 146 Fluorinated indole-imidazole conjugates: Selective orally bioavailable 5-HTEBI Eur J Med Chem 170: 261-275 (2019) Polish Academy of Sciences 2D 3D TSV
30904782 12 Multi-target compounds acting in cancer progression: Focus on thiosemicarbazone, thiazole and thiazolidinone analogues.EBI Eur J Med Chem 170: 237-260 (2019) Universidade Federal de Pernambuco 2D 3D TSV
30904755 26 Synthesis and biological evaluation of pyridazinone derivatives as selective COX-2 inhibitors and potential anti-inflammatory agents.EBI Eur J Med Chem 171: 25-37 (2019) Cairo University 2D 3D TSV
30904383 58 Discovery of a novel class of potent and selective tetrahydroindazole-based sigma-1 receptor ligands.EBI Bioorg Med Chem 27: 1824-1835 (2019) Northwestern University 2D 3D TSV
30902399 38 Synthesis and biological evaluation of 3-substituted 2-oxindole derivatives as new glycogen synthase kinase 3? inhibitors.EBI Bioorg Med Chem 27: 1804-1817 (2019) Lomonosov Moscow State University 2D 3D TSV
30901597 1 Synthesis and bioevaluation of diarylpyrazoles as antiproliferative agents.EBI Eur J Med Chem 171: 1-10 (2019) Shenyang Pharmaceutical University 2D 3D TSV
30901208 96 Discovery of Novel Janus Kinase (JAK) and Histone Deacetylase (HDAC) Dual Inhibitors for the Treatment of Hematological Malignancies.EBI J Med Chem 62: 3898-3923 (2019) Shandong University 2D 3D TSV
30897325 34 Discovery and Mechanistic Study of Tailor-Made Quinoline Derivatives as Topoisomerase 1 Poison with Potent Anticancer Activity.EBI J Med Chem 62: 3428-3446 (2019) CSIR-Indian Institute of Chemical Biology 2D 3D TSV
30896946 36 Development of a Highly Potent Analogue and a Long-Acting Analogue of Oxytocin for the Treatment of Social Impairment-Like Behaviors.EBI J Med Chem 62: 3297-3310 (2019) Tohoku University and Department of Pharmaceutical Sciences 2D 3D TSV
30896941 31 Structure-Activity Relationships for Itraconazole-Based Triazolone Analogues as Hedgehog Pathway Inhibitors.EBI J Med Chem 62: 3873-3885 (2019) University of Connecticut 2D 3D TSV
30895781 69 Structure-Activity Relationship of Purine and Pyrimidine Nucleotides as Ecto-5'-Nucleotidase (CD73) Inhibitors.EBI J Med Chem 62: 3677-3695 (2019) National Institute of Diabetes and Digestive and Kidney Diseases 2D 3D TSV
30892891 14 Dihydrophenanthrenes from Juncus effusus as Inhibitors of OAT1 and OAT3.EBI J Nat Prod 82: 832-839 (2019) Tianjin University 2D 3D TSV
30891145 70 Identification of Imidazo[1,2-EBI ACS Med Chem Lett 10: 383-388 (2019) Bristol-Myers Squibb 2D 3D TSV
30891142 121 Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR?t Inverse Agonists.EBI ACS Med Chem Lett 10: 367-373 (2019) Bristol-Myers Squibb Company 2D 3D TSV
30891141 3 Antibacterial Strategy against EBI ACS Med Chem Lett 10: 363-366 (2019) Texas A&M University 2D 3D TSV
30891133 20 Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.EBI ACS Med Chem Lett 10: 318-323 (2019) ASTAR 2D 3D TSV
30891131 60 Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis.EBI ACS Med Chem Lett 10: 306-311 (2019) Bristol-Myers Squibb Company 2D 3D TSV
30891130 16 Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672.EBI ACS Med Chem Lett 10: 300-305 (2019) Bristol-Myers Squibb Company 2D 3D TSV
30891126 1 PROTAC Molecules for the Treatment of Autoimmune Disorders.EBI ACS Med Chem Lett 10: 276-277 (2019) Usona Institute 2D 3D TSV
30891124 36 Discovery of Imidazo[1,2-EBI ACS Med Chem Lett 10: 267-272 (2019) Sanford Burnham Prebys Medical Discovery Institute 2D 3D TSV
30891123 204 1EBI ACS Med Chem Lett 10: 261-266 (2019) Janssen Research & Development, LLC 2D 3D TSV
30891121 26 Di-aryl Sulfonamide Motif Adds ?-Stacking Bulk in Negative Allosteric Modulators of the NMDA Receptor.EBI ACS Med Chem Lett 10: 248-254 (2019) Emory University 2D 3D TSV
30890292 3 Modulation of the NOD-like receptors NOD1 and NOD2: A chemist's perspective.EBI Bioorg Med Chem Lett 29: 1153-1161 (2019) University of Delaware 2D 3D TSV
30889352 39 Topographical Mapping of Isoform-Selectivity Determinants for J-Channel-Binding Inhibitors of Sphingosine Kinases 1 and 2.EBI J Med Chem 62: 3658-3676 (2019) Heriot-Watt University 2D 3D TSV
30888817 32 Fragment-Based Discovery of a Qualified Hit Targeting the Latency-Associated Nuclear Antigen of the Oncogenic Kaposi's Sarcoma-Associated Herpesvirus/Human Herpesvirus 8.EBI J Med Chem 62: 3924-3939 (2019) Institute for Pharmaceutical Research Saarland (HIPS)-Helmholtz Centre for Infection Research (HZI) 2D 3D TSV
30888810 48 Validation of Phosphodiesterase-10 as a Novel Target for Pulmonary Arterial Hypertension via Highly Selective and Subnanomolar Inhibitors.EBI J Med Chem 62: 3707-3721 (2019) Sun Yat-sen University 2D 3D TSV
30888159 18 Amino Acid Scanning at P5' within the Bowman-Birk Inhibitory Loop Reveals Specificity Trends for Diverse Serine Proteases.EBI J Med Chem 62: 3696-3706 (2019) The University of Queensland 2D 3D TSV
30885568 19 New SIRT2 inhibitors: Histidine-based bleomycin spin-off.EBI Bioorg Med Chem 27: 1767-1775 (2019) Kumamoto University 2D 3D TSV
30885567 12 Design, synthesis and bioevaluation of 3-oxo-6-aryl-2,3-dihydropyridazine-4-carbohydrazide derivatives as novel xanthine oxidase inhibitors.EBI Bioorg Med Chem 27: 1818-1823 (2019) Shenyang Pharmaceutical University 2D 3D TSV
30884327 18 Advancement of multi-target drug discoveries and promising applications in the field of Alzheimer's disease.EBI Eur J Med Chem 169: 200-223 (2019) Jining Medical University 2D 3D TSV
30883119 14 Discovery of Bisubstrate Inhibitors for Protein N-Terminal Methyltransferase 1.EBI J Med Chem 62: 3773-3779 (2019) Purdue University 2D 3D TSV
30883109 206 Dopamine DEBI J Med Chem 62: 3722-3740 (2019) Rowan University 2D 3D TSV
30883102 214 Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.EBI J Med Chem 62: 3407-3427 (2019) RIKEN 2D 3D TSV
30879863 50 Design, synthesis and activity evaluation of indole-based double - Branched HDAC1 inhibitors.EBI Bioorg Med Chem 27: 1595-1604 (2019) Shandong University 2D 3D TSV
30879862 15 Design and synthesis of a novel 1H-pyrrolo[3,2-b]pyridine-3-carboxamide derivative as an orally available ACC1 inhibitor.EBI Bioorg Med Chem 27: 2521-2530 (2019) Takeda Pharmaceutical Company Limited 2D 3D TSV
30879861 126 N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases.EBI Bioorg Med Chem 27: 1693-1703 (2019) The Scripps Research Institute 2D 3D TSV
30879860 21 Chemical synthesis and biological activity of novel brominated 7-deazaadenosine-3',5'-cyclic monophosphate derivatives.EBI Bioorg Med Chem 27: 1704-1713 (2019) University Hospital Jena 2D 3D TSV
30879840 36 Potassium channel blocking 1,2-bis(aryl)ethane-1,2-diamines active as antiarrhythmic agents.EBI Bioorg Med Chem Lett 29: 1241-1245 (2019) AstraZeneca 2D 3D TSV
30878832 57 Recent advancements of 4-aminoquinazoline derivatives as kinase inhibitors and their applications in medicinal chemistry.EBI Eur J Med Chem 170: 55-72 (2019) Arromax Pharmatech Co. Ltd. 2D 3D TSV
30878828 109 N-Cinnamoylanthranilates as human TRPA1 modulators: Structure-activity relationships and channel binding sites.EBI Eur J Med Chem 170: 141-156 (2019) University of Hull 2D 3D TSV
30878826 45 Design, synthesis and biological evaluation of novel benzothiadiazine derivatives as potent PI3K?-selective inhibitors for treating B-cell-mediated malignancies.EBI Eur J Med Chem 170: 112-125 (2019) Zhejiang University 2D 3D TSV
30877972 89 Design, synthesis and evaluation of novel diaryl-1,5-diazoles derivatives bearing morpholine as potent dual COX-2/5-LOX inhibitors and antitumor agents.EBI Eur J Med Chem 169: 168-184 (2019) Nanjing University 2D 3D TSV
30875504 34 Design, synthesis and evaluation of novel 7H-pyrrolo[2,3-d]pyrimidin-4-amine derivatives as potent, selective and reversible Bruton's tyrosine kinase (BTK) inhibitors for the treatment of rheumatoid arthritis.EBI Eur J Med Chem 169: 121-143 (2019) Sichuan University and Collaborative Innovation Center 2D 3D TSV
30875219 254 Defining Structure-Functional Selectivity Relationships (SFSR) for a Class of Non-Catechol Dopamine DEBI J Med Chem 62: 3753-3772 (2019) University of North Carolina at Chapel Hill 2D 3D TSV
30871862 55 Tyrosinase inhibitory study of flavonolignans from the seeds of Silybum marianum (Milk thistle).EBI Bioorg Med Chem 27: 2499-2507 (2019) Gyeongsang National University 2D 3D TSV
30871861 22 Essential structure of orexin 1 receptor antagonist YNT-707, part III: Role of the 14-hydroxy and the 3-methoxy groups in antagonistic activity toward the orexin 1 receptor in YNT-707 derivatives lacking the 4,5-epoxy ring.EBI Bioorg Med Chem 27: 1747-1758 (2019) University of Tsukuba 2D 3D TSV
30869893 26 Development of Covalent Ligands for G Protein-Coupled Receptors: A Case for the Human Adenosine AEBI J Med Chem 62: 3539-3552 (2019) Leiden University 2D 3D TSV
30869888 61 Discovery and Early Clinical Development of an Inhibitor of 5-Lipoxygenase Activating Protein (AZD5718) for Treatment of Coronary Artery Disease.EBI J Med Chem 62: 4312-4324 (2019) TBA 2D 3D TSV
30860833 13 Selective Inhibitors of Helicobacter pylori Methylthioadenosine Nucleosidase and Human Methylthioadenosine Phosphorylase.EBI J Med Chem 62: 3286-3296 (2019) Albert Einstein College of Medicine 2D 3D TSV
30860382 2 FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.EBI J Med Chem 62: 3741-3752 (2019) Newcastle University 2D 3D TSV
30860373 18 Jatrophane Diterpenoids from Euphorbia glomerulans.EBI J Nat Prod 82: 724-734 (2019) Chinese Academy of Sciences 2D 3D TSV
30858027 38 Design, synthesis and biological evaluation of 2,5-dimethylfuran-3-carboxylic acid derivatives as potential IDO1 inhibitors.EBI Bioorg Med Chem 27: 1605-1618 (2019) China Pharmaceutical University 2D 3D TSV
30858026 31 Designing of acyl sulphonamide based quinoxalinones as multifunctional aldose reductase inhibitors.EBI Bioorg Med Chem 27: 1658-1669 (2019) Beijing Institute of Technology 2D 3D TSV
30858025 80 The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.EBI Bioorg Med Chem 27: 1456-1478 (2019) GlaxoSmithKline 2D 3D TSV
30857748 1 Discovery of novel pyrazole derivatives as potential anticancer agents in MCL.EBI Bioorg Med Chem Lett 29: 1060-1064 (2019) Shandong University 2D 3D TSV
30857747 8 A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation.EBI Bioorg Med Chem Lett 29: 1074-1078 (2019) Hoffmann-La Roche Ltd. 2D 3D TSV
30856407 2 Structural studies of the binding of an antagonistic cyclic peptide to the VEGFR1 domain 2.EBI Eur J Med Chem 169: 65-75 (2019) Universit£ Paris Descartes 2D 3D TSV
30856332 120 Optimization of Peptidomimetics as Selective Inhibitors for the ?-Catenin/T-Cell Factor Protein-Protein Interaction.EBI J Med Chem 62: 3617-3635 (2019) H. Lee Moffitt Cancer Center and Research Institute 2D 3D TSV
30856324 31 4-Aryl Pyrrolidines as a Novel Class of Orally Efficacious Antimalarial Agents. Part 1: Evaluation of 4-Aryl- N-benzylpyrrolidine-3-carboxamides.EBI J Med Chem 62: 3503-3512 (2019) Saint Louis University 2D 3D TSV
30853331 95 Structure-based design and synthesis of pyrimidine-4,6-diamine derivatives as Janus kinase 3 inhibitors.EBI Bioorg Med Chem 27: 1646-1657 (2019) China Pharmaceutical University 2D 3D TSV
30852901 16 C-6?- vs C-7?-Substituted Steroidal Aromatase Inhibitors: Which Is Better? Synthesis, Biochemical Evaluation, Docking Studies, and Structure-Activity Relationships.EBI J Med Chem 62: 3636-3657 (2019) University of Coimbra 2D 3D TSV
30852386 15 Synthesis of urea analogues bearing N-alkyl-N'-(thiophen-2-yl) scaffold and evaluation of their innate immune response to toll-like receptors.EBI Eur J Med Chem 169: 42-52 (2019) Southern Medical University 2D 3D TSV
30852383 6 Design, synthesis and structure-activity relationships of novel macrolones: Hybrids of 2-fluoro 9-oxime ketolides and carbamoyl quinolones with highly improved activity against resistant pathogens.EBI Eur J Med Chem 169: 1-20 (2019) Beijing Institute of Technology 2D 3D TSV
30852084 291 HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.EBI Bioorg Med Chem Lett 29: 1106-1112 (2019) Indiana University School of Medicine 2D 3D TSV
30851694 33 ?-Carboline and N-hydroxycinnamamide hybrids as anticancer agents for drug-resistant hepatocellular carcinoma.EBI Eur J Med Chem 168: 515-526 (2019) Nantong University 2D 3D TSV
30851693 85 Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.EBI Eur J Med Chem 168: 491-514 (2019) University of Hradec Kralove 2D 3D TSV
30850266 5 Structural requirement of tunicamycin V for MraY inhibition.EBI Bioorg Med Chem 27: 1714-1719 (2019) Hokkaido University 2D 3D TSV
30850265 6 Inhibition of the FAD containing ER oxidoreductin 1 (Ero1) protein by EN-460 as a strategy for treatment of multiple myeloma.EBI Bioorg Med Chem 27: 1479-1488 (2019) West Virginia University 2D 3D TSV
30850264 108 Synthesis and biological evaluation of solubilized sulfonamide analogues of the phosphatidylinositol 3-kinase inhibitor ZSTK474.EBI Bioorg Med Chem 27: 1529-1545 (2019) University of Auckland 2D 3D TSV
30846405 102 Discovery of novel selective Janus kinase 2 (JAK2) inhibitors bearing a 1H-pyrazolo[3,4-d]pyrimidin-4-amino scaffold.EBI Bioorg Med Chem 27: 1562-1576 (2019) China Pharmaceutical University 2D 3D TSV
30846404 34 Discovery and development of novel rhodanine derivatives targeting enoyl-acyl carrier protein reductase.EBI Bioorg Med Chem 27: 1509-1516 (2019) Nanjing University 2D 3D TSV
30846402 88 Discovery of new ureido benzenesulfonamides incorporating 1,3,5-triazine moieties as carbonic anhydrase I, II, IX and XII inhibitors.EBI Bioorg Med Chem 27: 1588-1594 (2019) Adiyaman University 2D 3D TSV
30846253 126 Design, synthesis and biological evaluation of 1,4-dihydroxyanthraquinone derivatives as anticancer agents.EBI Bioorg Med Chem Lett 29: 1120-1126 (2019) Guangxi University 2D 3D TSV
30846252 23 Recent developments in the synthesis and applications of phosphinic peptide analogs.EBI Bioorg Med Chem Lett 29: 1031-1042 (2019) Wroc?aw University of Science and Technology 2D 3D TSV
30844609 101 Chemical manipulations on the 1,4-dioxane ring of 5-HTEBI Eur J Med Chem 168: 461-473 (2019) Universit£ di Camerino 2D 3D TSV
30840453 1 Synthesis and Biological Studies of (+)-Liquiditerpenoic Acid A (Abietopinoic Acid) and Representative Analogues: SAR Studies.EBI J Nat Prod 82: 823-831 (2019) Universitat Polit£cnica de Valencia-Consejo Superior de Investigaciones Cient£ficas 2D 3D TSV
30840451 2 Inhibitory Properties of ATP-Competitive Coumestrol and Boldine Are Correlated to Different Modulations of CK2 Flexibility.EBI J Nat Prod 82: 1014-1018 (2019) University of Padua and Institute of Biomolecular Chemistry 2D 3D TSV
30839211 12 Fusicoccane Diterpenes from Hypoestes forsskaolii as Heat Shock Protein 90 (Hsp90) Modulators.EBI J Nat Prod 82: 539-549 (2019) Universit£ degli Studi di Salerno 2D 3D TSV
30836001 133 Potent and Highly Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Act as Chemotherapeutic Potentiators in Acute Myeloid Leukemia and T-Cell Acute Lymphoblastic Leukemia.EBI J Med Chem 62: 3590-3616 (2019) Texas Tech University Health Sciences Center 2D 3D TSV
30835463 202 AEBI J Med Chem 62: 4032-4055 (2019) Rheinische Friedrich-Wilhelms-Universitat Bonn 2D 3D TSV
30833158 51 The impact of binding site waters on the activity/selectivity trade-off of Janus kinase 2 (JAK2) inhibitors.EBI Bioorg Med Chem 27: 1497-1508 (2019) Hungarian Academy of Sciences 2D 3D TSV
30833109 58 Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization.EBI Bioorg Med Chem Lett 29: 1143-1147 (2019) Shionogi & Co., Ltd 2D 3D TSV
30833108 31 Discovery of novel 2,3-dihydro-1H-inden-1-amine derivatives as selective monoamine oxidase B inhibitors.EBI Bioorg Med Chem Lett 29: 1090-1093 (2019) Hefei University of Technology 2D 3D TSV
30833107 18 3-Acyltetramic acids as a novel class of inhibitors for human kallikreins 5 and 7.EBI Bioorg Med Chem Lett 29: 1094-1098 (2019) Universidade Federal Fluminense 2D 3D TSV
30830783 13 Potential Anticancer Agents Characterized from Selected Tropical Plants.EBI J Nat Prod 82: 657-679 (2019) The Ohio State University 2D 3D TSV
30830772 19 Discovery of Irreversible p97 Inhibitors.EBI J Med Chem 62: 2814-2829 (2019) University of Minnesota 2D 3D TSV
30829478 1 Structural Basis of TLR2/TLR1 Activation by the Synthetic Agonist Diprovocim.EBI J Med Chem 62: 2938-2949 (2019) University of Pittsburgh 2D 3D TSV
30827867 7 Expansion of a novel lead targeting M. tuberculosis DHFR as antitubercular agents.EBI Bioorg Med Chem 27: 1421-1429 (2019) Jamia Hamdard 2D 3D TSV
30827110 9 Discovery of Isaindigotone Derivatives as Novel Bloom's Syndrome Protein (BLM) Helicase Inhibitors That Disrupt the BLM/DNA Interactions and Regulate the Homologous Recombination Repair.EBI J Med Chem 62: 3147-3162 (2019) Sun Yat-sen University 2D 3D TSV
30827105 23 Fluorination of Photoswitchable Muscarinic Agonists Tunes Receptor Pharmacology and Photochromic Properties.EBI J Med Chem 62: 3009-3020 (2019) Julius Maximilian University of W£rzburg 2D 3D TSV
30826508 47 Design, synthesis and docking study of novel picolinamide derivatives as anticancer agents and VEGFR-2 inhibitors.EBI Eur J Med Chem 168: 315-329 (2019) Mansoura University 2D 3D TSV
30826507 111 Pyridazinone-substituted benzenesulfonamides display potent inhibition of membrane-bound human carbonic anhydrase IX and promising antiproliferative activity against cancer cell lines.EBI Eur J Med Chem 168: 301-314 (2019) Saint Petersburg State University 2D 3D TSV
30826188 25 Thieno[2,3-d]pyrimidine as a promising scaffold in medicinal chemistry: Recent advances.EBI Bioorg Med Chem 27: 1159-1194 (2019) University of Science & Technology (UST) 2D 3D TSV
30824200 12 Discovery of a small molecule RXFP3/4 agonist that increases food intake in rats upon acute central administration.EBI Bioorg Med Chem Lett 29: 991-994 (2019) Novartis Institutes for BioMedical Research 2D 3D TSV
30824168 23 Design, synthesis and biological evaluation of imidazo[1,5-a]pyrazin-8(7H)-one derivatives as BRD9 inhibitors.EBI Bioorg Med Chem 27: 1391-1404 (2019) China Pharmaceutical University 2D 3D TSV
30822713 7 Rational design of allosteric modulators of the aromatase enzyme: Anáunprecedented therapeutic strategy to fight breast cancer.EBI Eur J Med Chem 168: 253-262 (2019) CNR-IOM-Democritos c/o International School for Advanced Studies (SISSA) 2D 3D TSV
30822711 23 Discovery of arylbenzylamines as PDE4 inhibitors with potential neuroprotective effect.EBI Eur J Med Chem 168: 221-231 (2019) Southern Medical University 2D 3D TSV
30822710 39 Design, synthesis, and evaluation of isoflavone analogs as multifunctional agents for the treatment of Alzheimer's disease.EBI Eur J Med Chem 168: 207-220 (2019) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
30822708 24 (2S)-N-2-methoxy-2-phenylethyl-6,7-benzomorphan compound (2S-LP2): Discovery of a biased mu/delta opioid receptor agonist.EBI Eur J Med Chem 168: 189-198 (2019) University of Catania 2D 3D TSV
30819620 26 Advances in inhibition of protein-protein interactions targeting hypoxia-inducible factor-1 for cancer therapy.EBI Bioorg Med Chem 27: 1145-1158 (2019) China Pharmaceutical University 2D 3D TSV
30819619 18 Discovery of (S)-6-methoxy-chroman-3-carboxylic acid (4-pyridin-4-yl-phenyl)-amide as potent and isoform selective ROCK2 inhibitors.EBI Bioorg Med Chem 27: 1382-1390 (2019) Shanghai Institute of Technology 2D 3D TSV
30818268 50 Shooting three inflammatory targets with a single bullet: Novel multi-targeting anti-inflammatory glitazones.EBI Eur J Med Chem 167: 562-582 (2019) Alexandria University 2D 3D TSV
30818176 64 Synthesis of new arylsulfonylspiroimidazolidine-2',4'-diones and study of their effect on stimulation of insulin release from MIN6 cell line, inhibition of human aldose reductase, sorbitol accumulations in various tissues and oxidative stress.EBI Eur J Med Chem 168: 154-175 (2019) Quaid-i-Azam University 2D 3D TSV
30817889 11 Allosteric Modulator Discovery: From Serendipity to Structure-Based Design.EBI J Med Chem 62: 6405-6421 (2019) Shanghai Jiao-Tong University School of Medicine 2D 3D TSV
30816712 78 Plant-Based Modulators of Endocannabinoid Signaling.EBI J Nat Prod 82: 636-646 (2019) Concordia University Wisconsin 2D 3D TSV
30808606 240 Novel multi-target directed ligands based on annelated xanthine scaffold with aromatic substituents acting on adenosine receptor and monoamine oxidase B. Synthesis, in vitro and in silico studies.EBI Bioorg Med Chem 27: 1195-1210 (2019) Jagiellonian University Medical College 2D 3D TSV
30807144 23 Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein-Ligand Complexes.EBI J Med Chem 62: 3036-3050 (2019) Cresset 2D 3D TSV
30803804 45 Discovery and optimization of novel piperazines as potent inhibitors of fatty acid synthase (FASN).EBI Bioorg Med Chem Lett 29: 1001-1006 (2019) FORMA Therapeutics 2D 3D TSV
30803745 44 3,5-Dialkoxypyridine analogues of bedaquiline are potent antituberculosis agents with minimal inhibition of the hERG channel.EBI Bioorg Med Chem 27: 1292-1307 (2019) Auckland Cancer Society Research Centre 2D 3D TSV
30802730 163 Discovery of novel triazolo[4,3-b]pyridazin-3-yl-quinoline derivatives as PIM inhibitors.EBI Eur J Med Chem 168: 87-109 (2019) Spanish National Cancer Research Centre (CNIO) 2D 3D TSV
30802729 29 Design, synthesis and biological evaluation of novel isoindolinone derivatives as potent histone deacetylase inhibitors.EBI Eur J Med Chem 168: 110-122 (2019) Northwest A&F University 2D 3D TSV
30802056 63 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.EBI J Med Chem 62: 2690-2707 (2019) Northwestern University 2D 3D TSV
30798607 3 ?-Lactones: A Novel Class of CaEBI J Med Chem 62: 2916-2927 (2019) National and Kapodistrian University of Athens 2D 3D TSV
30798053 66 Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.EBI Eur J Med Chem 168: 58-77 (2019) CNRS 2D 3D TSV
30798051 25 Lead optimization and biological evaluation of fragment-based cN-II inhibitors.EBI Eur J Med Chem 168: 28-44 (2019) Universit£ de Montpellier 2D 3D TSV
30794407 3 Bialternacins A-F, Aromatic Polyketide Dimers from an Endophytic Alternaria sp.EBI J Nat Prod 82: 792-797 (2019) Nanjing University 2D 3D TSV
30792106 17 Alkyl derivatives of 1,3,5-triazine as histamine HEBI Bioorg Med Chem 27: 1254-1262 (2019) Jagiellonian University Medical College 2D 3D TSV
30792105 1 Ketamine esters and amides as short-acting anaesthetics: Structure-activity relationships for the side-chain.EBI Bioorg Med Chem 27: 1226-1231 (2019) University of Auckland 2D 3D TSV
30792104 23 Structure-activity relationships for unit C pyridyl analogues of the tuberculosis drug bedaquiline.EBI Bioorg Med Chem 27: 1283-1291 (2019) University of Auckland 2D 3D TSV
30792103 7 Specificity of extended O-aryloxycarbonyl hydroxamates as inhibitors of a class C ?-lactamase.EBI Bioorg Med Chem 27: 1430-1436 (2019) Wesleyan University 2D 3D TSV
30792102 13 Semisynthesis of epoxy-pimarane diterpenoids from kirenol and their FXa inhibition activities.EBI Bioorg Med Chem 27: 1320-1326 (2019) Peking University 2D 3D TSV
30792101 3 Design and molecular modeling of novel P38? MAPK inhibitors targeting breast cancer, synthesized from oxygen heterocyclic natural compounds.EBI Bioorg Med Chem 27: 1308-1319 (2019) National Research Centre 2D 3D TSV
30792039 44 Design, synthesis and biological evaluation of novel human monoamine oxidase B inhibitors based on a fragment in an X-ray crystal structure.EBI Bioorg Med Chem Lett 29: 1012-1018 (2019) Hefei University of Technology 2D 3D TSV
30792038 65 Discovery and lead optimisation of a potent, selective and orally bioavailable RAR? agonist for the potential treatment of nerve injury.EBI Bioorg Med Chem Lett 29: 995-1000 (2019) King's College 2D 3D TSV
30789735 61 Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.EBI J Med Chem 62: 2618-2637 (2019) The Institute of Cancer Research 2D 3D TSV
30786203 4 DPD-Inspired Discovery of Novel LsrK Kinase Inhibitors: An Opportunity To Fight Antimicrobial Resistance.EBI J Med Chem 62: 2720-2737 (2019) University of Pavia 2D 3D TSV
30784885 6 Synthesis, inávitro and inávivo biological evaluation of substituted 3-(5-imidazo[2,1-b]thiazolylmethylene)-2-indolinones as new potent anticancer agents.EBI Eur J Med Chem 166: 514-530 (2019) Universit£ di Bologna 2D 3D TSV
30784883 96 Design and development of multitarget-directed N-Benzylpiperidine analogs as potential candidates for the treatment of Alzheimer's disease.EBI Eur J Med Chem 167: 510-524 (2019) Indian Institute of Technology (Banaras Hindu University) 2D 3D TSV
30784881 8 Design, synthesis, and biological evaluation of truncated deguelin derivatives as Hsp90 inhibitors.EBI Eur J Med Chem 167: 485-498 (2019) China Pharmaceutical University 2D 3D TSV
30784879 1 Efficient click chemistry towards novel 1H-1,2,3-triazole-tethered 4H-chromene-d-glucose conjugates: Design, synthesis and evaluation of inávitro antibacterial, MRSA and antifungal activities.EBI Eur J Med Chem 167: 454-471 (2019) VNU University of Science (Vietnam National University 2D 3D TSV
30784878 40 Progress in the development of selective heme oxygenase-1 inhibitors and their potential therapeutic application.EBI Eur J Med Chem 167: 439-453 (2019) University of Catania 2D 3D TSV
30783506 22 An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.EBI ACS Med Chem Lett 10: 215-220 (2019) The Ohio State University 2D 3D TSV
30783504 87 Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype.EBI ACS Med Chem Lett 10: 203-208 (2019) Goethe-University Frankfurt 2D 3D TSV
30783503 47 Aryl Substituted Benzimidazolones as Potent HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors.EBI ACS Med Chem Lett 10: 196-202 (2019) Stellenbosch University 2D 3D TSV
30783500 2 Cytosine-Based TET Enzyme Inhibitors.EBI ACS Med Chem Lett 10: 180-185 (2019) Bates College 2D 3D TSV
30783498 32 Discovery of Nonstandard Macrocyclic Peptides as Noncompetitive Inhibitors of the Zika Virus NS2B-NS3 Protease.EBI ACS Med Chem Lett 10: 168-174 (2019) Australian National University 2D 3D TSV
30783494 4 Novel Bis-heteroaryl Derivatives To Modulate Protein Aggregation for the Treatment of Neurodegenerative Diseases.EBI ACS Med Chem Lett 10: (2019) Drexel University 2D 3D TSV
30783493 21 Imidazoquinolines as Novel Inhibitors of LRRK2 Kinase Activity.EBI ACS Med Chem Lett 10: 148-149 (2019) Drexel University 2D 3D TSV
30783492 22 Diazaspirononane Inhibitors of O-GlcNAc Hydrolase for the Treatment of Central Nervous System Diseases.EBI ACS Med Chem Lett 10: (2019) Drexel University 2D 3D TSV
30783491 6 Allosteric mGluREBI ACS Med Chem Lett 10: 145-146 (2019) Usona Institute 2D 3D TSV
30783490 9 TRPV1 Modulators for the Treatment of Pain and Inflammation.EBI ACS Med Chem Lett 10: 143-144 (2019) Usona Institute 2D 3D TSV
30780087 32 Synthesis, structure-activity relationship studies and biological characterization of new [1,2,4]triazolo[1,5-a]pyrimidine-based LSD1/KDM1A inhibitors.EBI Eur J Med Chem 167: 388-401 (2019) Zhengzhou University 2D 3D TSV
30779566 78 Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1? Kinase-Endoribonuclease.EBI J Med Chem 62: 2447-2465 (2019) University of Leicester 2D 3D TSV
30777663 2 Design and synthesis of potent myostatin inhibitory cyclic peptides.EBI Bioorg Med Chem 27: 1437-1443 (2019) Tokyo University of Pharmacy and Life Sciences 2D 3D TSV
30777661 42 Screening oxime libraries by means of mass spectrometry (MS) binding assays: Identification of new highly potent inhibitors to optimized inhibitors ?-aminobutyric acid transporter 1.EBI Bioorg Med Chem 27: 1232-1245 (2019) Ludwig-Maximilians-University M£nchen 2D 3D TSV
30777610 28 Discovery of 3,6-diaryl-1H-pyrazolo[3,4-b]pyridines as potent anaplastic lymphoma kinase (ALK) inhibitors.EBI Bioorg Med Chem Lett 29: 912-916 (2019) Zhejiang University 2D 3D TSV
30776695 49 Ligand-based design, synthesis and biochemical evaluation of potent and selective inhibitors of Schistosoma mansoni dihydroorotate dehydrogenase.EBI Eur J Med Chem 167: 357-366 (2019) Universidade de S£o Paulo 2D 3D TSV
30776694 1 Revealing quinquennial anticancer journey of morpholine: A SAR based review.EBI Eur J Med Chem 167: 324-356 (2019) Jamia Hamdard 2D 3D TSV
30776693 25 The inávivo antinociceptive and ?-opioid receptor activating effects of the combination of N-phenyl-2',4'-dimethyl-4,5'-bi-1,3-thiazol-2-amines and naloxone.EBI Eur J Med Chem 167: 312-323 (2019) National Health Research Institutes 2D 3D TSV
30776692 41 Another look at phenolic compounds in cancer therapy the effect of polyphenols on ubiquitin-proteasome system.EBI Eur J Med Chem 167: 291-311 (2019) Institute of Agricultural and Food Biotechnology 2D 3D TSV
30776234 32 Identification and Characterization of AES-135, a Hydroxamic Acid-Based HDAC Inhibitor That Prolongs Survival in an Orthotopic Mouse Model of Pancreatic Cancer.EBI J Med Chem 62: 2651-2665 (2019) University of Toronto Mississauga 2D 3D TSV
30776227 38 Discovery of Second Generation ROR? Inhibitors Composed of an Azole Scaffold.EBI J Med Chem 62: 2837-2842 (2019) Kyoto Prefectural University of Medicine 2D 3D TSV
30773432 73 Development of a novel NURR1/NOT agonist from hit to lead and candidate for the potential treatment of Parkinson's disease.EBI Bioorg Med Chem Lett 29: 929-932 (2019) Sanofi 2D 3D TSV
30773430 49 Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.EBI Bioorg Med Chem Lett 29: 1023-1029 (2019) CRUK Beatson Institute 2D 3D TSV
30773421 10 4,6-Substituted-1H-Indazoles as potent IDO1/TDO dual inhibitors.EBI Bioorg Med Chem 27: 1087-1098 (2019) Xihua University 2D 3D TSV
30773420 16 Design, synthesis and biological evaluation of inhibitors of cathepsin K on dedifferentiated chondrocytes.EBI Bioorg Med Chem 27: 1034-1042 (2019) Jilin University 2D 3D TSV
30772607 83 A novel, potent, and orally bioavailable thiazole HCV NS5A inhibitor for the treatment of hepatitis C virus.EBI Eur J Med Chem 167: 245-268 (2019) National Health Research Institutes 2D 3D TSV
30772605 18 Synthesis and evaluation of novel GSK-3? inhibitors as multifunctional agents against Alzheimer's disease.EBI Eur J Med Chem 167: 211-225 (2019) Shandong University 2D 3D TSV
30772129 2 Discovery of 4'-OH-flurbiprofen Mannich base derivatives as potential Alzheimer's disease treatment with multiple inhibitory activities.EBI Bioorg Med Chem 27: 991-1001 (2019) Sichuan University 2D 3D TSV
30772128 7 Design, synthesis and biological evaluation of low molecular weight CXCR4 ligands.EBI Bioorg Med Chem 27: 1130-1138 (2019) Tokyo Medical and Dental University (TMDU) 2D 3D TSV
30771604 75 Tackling neuroinflammation and cholinergic deficit in Alzheimer's disease: Multi-target inhibitors of cholinesterases, cyclooxygenase-2 and 15-lipoxygenase.EBI Eur J Med Chem 167: 161-186 (2019) Alexandria University 2D 3D TSV
30771603 10 Discovery of a new class of MTH1 inhibitor by X-ray crystallographic screening.EBI Eur J Med Chem 167: 153-160 (2019) University of Toyama 2D 3D TSV
30771601 7 Synthesis and evaluation of tetrahydroisoquinoline-benzimidazole hybrids as multifunctional agents for the treatment of Alzheimer's disease.EBI Eur J Med Chem 167: 133-145 (2019) Sun Yat-sen University 2D 3D TSV
30770154 3 Binding of thiazolidinediones to the endoplasmic reticulum protein nutrient-deprivation autophagy factor-1.EBI Bioorg Med Chem Lett 29: 901-904 (2019) West Virginia University 2D 3D TSV
30769242 14 Clinical candidates modulating protein-protein interactions: The fragment-based experience.EBI Eur J Med Chem 167: 76-95 (2019) Taros Chemicals GmbH & Co. KG 2D 3D TSV
30769241 16 First-in-class allosteric inhibitors of bacterial IMPDHs.EBI Eur J Med Chem 167: 124-132 (2019) France; Universit£ Paris Diderot 2D 3D TSV
30768270 14 Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.EBI J Med Chem 62: 2843-2848 (2019) TU Dortmund University 2D 3D TSV
30768268 72 SGC-GAK-1: A Chemical Probe for Cyclin G Associated Kinase (GAK).EBI J Med Chem 62: 2830-2836 (2019) Johann Wolfgang Goethe University 2D 3D TSV
30765302 26 Highly potent and selective aryl-1,2,3-triazolyl benzylpiperidine inhibitors toward butyrylcholinesterase in Alzheimer's disease.EBI Bioorg Med Chem 27: 931-943 (2019) University of S£o Paulo 2D 3D TSV
30763817 39 Identification of an indol-based multi-target kinase inhibitor through phenotype screening and target fishing using inverse virtual screening approach.EBI Eur J Med Chem 167: 61-75 (2019) University of Naples Federico II 2D 3D TSV
30763090 121 Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.EBI J Med Chem 62: 3254-3267 (2019) GlaxoSmithKline 2D 3D TSV
30763084 14 Discovery of 2-(Imidazo[1,2- b]pyridazin-2-yl)acetic Acid as a New Class of Ligands Selective for the ?-Hydroxybutyric Acid (GHB) High-Affinity Binding Sites.EBI J Med Chem 62: 2798-2813 (2019) University of Copenhagen 2D 3D TSV
30759340 68 Design, Synthesis, and Biological Evaluation of Novel Allosteric Protein Disulfide Isomerase Inhibitors.EBI J Med Chem 62: 3447-3474 (2019) University of Michigan 2D 3D TSV
30755348 45 Optimization of 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidines to generate a highly selective PI3K? inhibitor.EBI Bioorg Med Chem 27: 1056-1064 (2019) Astellas Pharma Inc. 2D 3D TSV
30755337 95 Optimization of an azetidine series as inhibitors of colony stimulating factor-1 receptor (CSF-1R) Type II to lead to the clinical candidate JTE-952.EBI Bioorg Med Chem Lett 29: 873-877 (2019) Japan Tobacco Inc. 2D 3D TSV
30753076 20 Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.EBI J Med Chem 62: 2666-2689 (2019) The University of Texas M.D. Anderson Cancer Center 2D 3D TSV
30745098 24 Identification of novel lysine demethylase 5-selective inhibitors by inhibitor-based fragment merging strategy.EBI Bioorg Med Chem 27: 1119-1129 (2019) Kyoto Prefectural University of Medicine 2D 3D TSV
30744932 11 Discovery of novel thienoquinoline-2-carboxamide chalcone derivatives as antiproliferative EGFR tyrosine kinase inhibitors.EBI Bioorg Med Chem 27: 1076-1086 (2019) Al-Azhar University 2D 3D TSV
30744931 170 Anti-cholinesterase hybrids as multi-target-directed ligands against Alzheimer's disease (1998-2018).EBI Bioorg Med Chem 27: 895-930 (2019) CSIR-Central Drug Research Institute 2D 3D TSV
30743096 36 Discovery of N-indanyl benzamides as potent ROR?t inverse agonists.EBI Eur J Med Chem 167: 37-48 (2019) Fudan University 2D 3D TSV
30742435 29 Virtual Screening Identifies Irreversible FMS-like Tyrosine Kinase 3 Inhibitors with Activity toward Resistance-Conferring Mutations.EBI J Med Chem 62: 2428-2446 (2019) Technische Universit£t Darmstadt 2D 3D TSV
30741545 166 Discovery of Polypharmacological Melanocortin-3 and -4 Receptor Probes and Identification of a 100-Fold Selective nM MC3R Agonist versus a ?M MC4R Partial Agonist.EBI J Med Chem 62: 2738-2749 (2019) University of Minnesota 2D 3D TSV
30739825 32 Experience-based discovery (EBD) of aryl hydrazines as new scaffolds for the development of LSD1/KDM1A inhibitors.EBI Eur J Med Chem 166: 432-444 (2019) Zhengzhou University 2D 3D TSV
30739823 8 An overview of grayanane diterpenoids and their biological activities from the Ericaceae family in the last seven years.EBI Eur J Med Chem 166: 400-416 (2019) Northwest A & F University 2D 3D TSV
30739822 69 Pharmacophore-based design of novel 3-hydroxypyrimidine-2,4-dione subtypes as inhibitors of HIV reverse transcriptase-associated RNase H: Tolerance of a nonflexible linker.EBI Eur J Med Chem 166: 390-399 (2019) University of Minnesota 2D 3D TSV
30738663 9 Synthesis of 2-,4,-6-, and/or 7-substituted quinoline derivatives as human dihydroorotate dehydrogenase (hDHODH) inhibitors and anticancer agents: 3D QSAR-assisted design.EBI Bioorg Med Chem Lett 29: 917-922 (2019) Nirma University 2D 3D TSV
30738655 23 Synthesis and urease inhibitory potential of benzophenone sulfonamide hybrid in vitro and in silico.EBI Bioorg Med Chem 27: 1009-1022 (2019) University of Karachi 2D 3D TSV
30737136 56 Inhibition of a viral prolyl hydroxylase.EBI Bioorg Med Chem 27: 2405-2412 (2019) University of Oxford 2D 3D TSV
30737135 81 SYA 013 analogs as moderately selective sigma-2 (?EBI Bioorg Med Chem 27: 2421-2426 (2019) Florida A&M University 2D 3D TSV
30737134 52 Leucine ureido derivatives as aminopeptidase N inhibitors using click chemistry. Part II.EBI Bioorg Med Chem 27: 978-990 (2019) Shandong University 2D 3D TSV
30737132 39 Synthesis, biological evaluation, and molecular docking study of novel allyl-retrochalcones as a new class of protein tyrosine phosphatase 1B inhibitors.EBI Bioorg Med Chem 27: 963-977 (2019) Wenzhou Medical University 2D 3D TSV
30735902 69 Histone deacetylase 3 inhibitors in learning and memory processes with special emphasis on benzamides.EBI Eur J Med Chem 166: 369-380 (2019) Jadavpur University 2D 3D TSV
30735901 12 Histone methyl transferases: A class of epigenetic opportunities to counter uncontrolled cell proliferation.EBI Eur J Med Chem 166: 351-368 (2019) Punjabi University 2D 3D TSV
30735385 31 Discovery of an SSTR2-Targeting Maytansinoid Conjugate (PEN-221) with Potent Activity in Vitro and in Vivo.EBI J Med Chem 62: 2708-2719 (2019) Tarveda Therapeutics 2D 3D TSV
30735370 44 Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.EBI J Med Chem 62: 3068-3087 (2019) Sichuan University 2D 3D TSV
30733087 53 A review on flavones targeting serine/threonine protein kinases for potential anticancer drugs.EBI Bioorg Med Chem 27: 677-685 (2019) China Pharmaceutical University 2D 3D TSV
30732944 13 Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.EBI Bioorg Med Chem Lett 29: 905-911 (2019) Genentech Inc. 2D 3D TSV
30732943 8 Design and synthesis of novel dual-cyclic RGD peptides for ?EBI Bioorg Med Chem Lett 29: 896-900 (2019) Nanchang University 2D 3D TSV
30731397 11 Structure-based drug design, synthesis, Inávitro, and Inávivo biological evaluation of indole-based biomimetic analogs targeting estrogen receptor-? inhibition.EBI Eur J Med Chem 166: 281-290 (2019) The British University in Egypt 2D 3D TSV
30730737 10 Discovery of Lipophilic Bisphosphonates That Target Bacterial Cell Wall and Quinone Biosynthesis.EBI J Med Chem 62: 2564-2581 (2019) Chinese Academy of Sciences 2D 3D TSV
30728114 5 Fragment-based screening of programmed death ligand 1 (PD-L1).EBI Bioorg Med Chem Lett 29: 786-790 (2019) Vanderbilt University 2D 3D TSV
30728113 29 Design, synthesis, and screening of novel ursolic acid derivatives as potential anti-cancer agents that target the HIF-1? pathway.EBI Bioorg Med Chem Lett 29: 853-858 (2019) Yanbian University College of Pharmacy 2D 3D TSV
30728112 6 Synthesis and biological evaluation of nitroxide labeled pyrimidines as Aurora kinase inhibitors.EBI Bioorg Med Chem Lett 29: 694-699 (2019) Lanzhou University 2D 3D TSV
30728111 81 Pyrrolinone derivatives as a new class of P2X3 receptor antagonists Part 2: Discovery of orally bioavailable compounds.EBI Bioorg Med Chem Lett 29: 688-693 (2019) Shionogi & Co., Ltd. 2D 3D TSV
30728107 4 Synthesis and biological evaluation of new long-chain squaramides as anti-chagasic agents in the BALB/c mouse model.EBI Bioorg Med Chem 27: 865-879 (2019) Hospitales Universitarios de Granada/University of Granada 2D 3D TSV
30721061 8 DDX3X Helicase Inhibitors as a New Strategy To Fight the West Nile Virus Infection.EBI J Med Chem 62: 2333-2347 (2019) Universit£ degli Studi di Siena 2D 3D TSV
30721060 40 Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles.EBI J Med Chem 62: 2083-2098 (2019) Shandong University 2D 3D TSV
30721041 30 3,17?-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.EBI J Med Chem 62: 2202-2212 (2019) University of Florida 2D 3D TSV
30720278 34 Discovery and Optimization of Selective and in Vivo Active Inhibitors of the Lysophosphatidylserine Lipase ?/?-Hydrolase Domain-Containing 12 (ABHD12).EBI J Med Chem 62: 1643-1656 (2019) The Scripps Research Institute 2D 3D TSV
30719922 2 Propolis Components from Stingless Bees Collected on South Sulawesi, Indonesia, and Their Xanthine Oxidase Inhibitory Activity.EBI J Nat Prod 82: 205-210 (2019) University of Shizuoka 2D 3D TSV
30718161 98 Discovery, synthesis and characterization of a series of (1-alkyl-3-methyl-1H-pyrazol-5-yl)-2-(5-aryl-2H-tetrazol-2-yl)acetamides as novel GIRK1/2 potassium channel activators.EBI Bioorg Med Chem Lett 29: 791-796 (2019) University of Nebraska Medical Center 2D 3D TSV
30718063 118 Synthesis and biological evaluation of novel N-substituted nipecotic acid derivatives with a cis-alkene spacer as GABA uptake inhibitors.EBI Bioorg Med Chem 27: 822-831 (2019) Ludwig-Maximilians-Universit£t M£nchen 2D 3D TSV
30716713 5 Development of bioactive gemcitabine-D-LysEBI Eur J Med Chem 166: 256-266 (2019) University of Ioannina 2D 3D TSV
30715878 68 Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.EBI J Med Chem 62: 2140-2153 (2019) Genentech 2D 3D TSV
30715876 58 Optimization of a Benzoylpiperidine Class Identifies a Highly Potent and Selective Reversible Monoacylglycerol Lipase (MAGL) Inhibitor.EBI J Med Chem 62: 1932-1958 (2019) University of Pisa 2D 3D TSV
30715875 5 New Quinolylnitrones for Stroke Therapy: Antioxidant and Neuroprotective ( Z)- N- tert-Butyl-1-(2-chloro-6-methoxyquinolin-3-yl)methanimine Oxide as a New Lead-Compound for Ischemic Stroke Treatment.EBI J Med Chem 62: 2184-2201 (2019) IQOG, CSIC 2D 3D TSV
30714734 1 Corrected Structure of Natural Hyacinthacine CEBI J Nat Prod 82: 358-367 (2019) University of Wollongong 2D 3D TSV
30714733 78 Development of an N-Acyl Amino Acid That Selectively Inhibits the Glycine Transporter 2 To Produce Analgesia in a Rat Model of Chronic Pain.EBI J Med Chem 62: 2466-2484 (2019) University of Sydney 2D 3D TSV
30713024 2 AcEBI Bioorg Med Chem Lett 29: 802-805 (2019) Nankai University 2D 3D TSV
30713023 51 Tranylcypromine and 6-trifluoroethyl thienopyrimidine hybrid as LSD1 inhibitor.EBI Bioorg Med Chem Lett 29: 844-847 (2019) Liaoning Shihua University 2D 3D TSV
30711829 54 Toward a treatment of diabesity: Inávitro and inávivo evaluation of uncharged bromophenol derivatives as a new series of PTP1B inhibitors.EBI Eur J Med Chem 166: 178-185 (2019) Chinese Academy of Sciences 2D 3D TSV
30711390 122 Discovery of novel pan-genotypic HCV NS5A inhibitors containing a novel tetracyclic core.EBI Bioorg Med Chem Lett 29: 700-706 (2019) Merck & Co. 2D 3D TSV
30711311 32 Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors.EBI Bioorg Med Chem 27: 805-812 (2019) International Cooperation Base of Pesticide and Green Synthesis (Hubei) 2D 3D TSV
30711310 14 Pyrrolomycins as antimicrobial agents. Microwave-assisted organic synthesis and insights into their antimicrobial mechanism of action.EBI Bioorg Med Chem 27: 721-728 (2019) University of Palermo 2D 3D TSV
30709653 173 New evolutions in the BACE1 inhibitor field from 2014 to 2018.EBI Bioorg Med Chem Lett 29: 761-777 (2019) Janssen Research & Development 2D 3D TSV
30708257 10 Optimizing TRPM4 inhibitors in the MHFP6 chemical space.EBI Eur J Med Chem 166: 167-177 (2019) University of Berne 2D 3D TSV
30707839 63 Suppression of Tumor Growth and Metastases by Targeted Intervention in Urokinase Activity with Cyclic Peptides.EBI J Med Chem 62: 2172-2183 (2019) Chinese Academy of Sciences 2D 3D TSV
30707835 18 Chemical Control of Mammalian Circadian Behavior through Dual Inhibition of Casein Kinase I? and ?.EBI J Med Chem 62: 1989-1998 (2019) Korea Institute of Science and Technology 2D 3D TSV
30707578 89 Design and Synthesis of a Novel and Selective Kappa Opioid Receptor (KOR) Antagonist (BTRX-335140).EBI J Med Chem 62: 1761-1780 (2019) The Scripps Research Institute 2D 3D TSV
30707023 41 Identification of a Benzimidazolecarboxylic Acid Derivative (BAY 1316957) as a Potent and Selective Human Prostaglandin E2 Receptor Subtype 4 (hEP4-R) Antagonist for the Treatment of Endometriosis.EBI J Med Chem 62: 2541-2563 (2019) Bayer AG 2D 3D TSV
30704835 29 Discovery of 2,4-diamino-5-cyanopyrimidine derivatives as protein kinase C theta inhibitors with mitigated time-dependent drug-drug interactions.EBI Bioorg Med Chem 27: 790-799 (2019) Astellas Pharma Inc. 2D 3D TSV
30704813 4 Synthesis of NSC 106084 and NSC 14778 and evaluation of their DNMT inhibitory activity.EBI Bioorg Med Chem Lett 29: 826-831 (2019) Universit£ du Qu£bec £ Montr£al 2D 3D TSV
30704811 17 Calixarene-based phosphinic acids as inhibitors of protein tyrosine phosphatases.EBI Bioorg Med Chem Lett 29: 797-801 (2019) V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine 2D 3D TSV
30703745 8 1,2,4-Triazolo[1,5-a]pyrimidines in drug design.EBI Eur J Med Chem 165: 332-346 (2019) University of California 2D 3D TSV
30703658 79 Synthesis of novel pyrido[1,2-c]pyrimidine derivatives with rigidized tryptamine moiety as potential SSRI and 5-HTEBI Eur J Med Chem 166: 144-158 (2019) Medical University of Warsaw 2D 3D TSV
30702885 256 Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation.EBI J Med Chem 62: 2112-2126 (2019) Goethe University Frankfurt 2D 3D TSV
30701972 35 Isoquinoline Alkaloids from Berberis vulgaris as Potential Lead Compounds for the Treatment of Alzheimer's Disease.EBI J Nat Prod 82: 239-248 (2019) Charles University 2D 3D TSV
30698430 32 Design, Synthesis, and Biological Evaluation of Novel DNA Gyrase-Inhibiting Spiropyrimidinetriones as Potent Antibiotics for Treatment of Infections Caused by Multidrug-Resistant Gram-Positive Bacteria.EBI J Med Chem 62: 2950-2973 (2019) Chinese Academy of Sciences 2D 3D TSV
30698428 3 Lycopodium Alkaloids: Lycoplatyrine A, an Unusual Lycodine-Piperidine Adduct from Lycopodium platyrhizoma and the Absolute Configurations of Lycoplanine D and Lycogladine H.EBI J Nat Prod 82: 324-329 (2019) University of Malaya 2D 3D TSV
30694668 5 Discovery of a Natural-Product-Derived Preclinical Candidate for Once-Weekly Treatment of Type 2 Diabetes.EBI J Med Chem 62: 2348-2361 (2019) East China University of Science and Technology 2D 3D TSV
30694059 1 Amides and Flavonoids from the Fruit and Leaf Extracts of Melodorum siamensis.EBI J Nat Prod 82: 283-292 (2019) University of Wollongong 2D 3D TSV
30693770 2 Identification of the Metabolic Profile of the ?-Tubulin-Binding Natural Product (-)-Pironetin.EBI J Med Chem 62: 1684-1689 (2019) University of Minnesota 2D 3D TSV
30692022 8 Di- and heptavalent nicotinic analogues to interfere with ?7 nicotinic acetylcholine receptors.EBI Bioorg Med Chem 27: 700-707 (2019) Universit£ de Nantes 2D 3D TSV
30691925 34 Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.EBI Bioorg Med Chem Lett 29: 821-825 (2019) GlaxoSmithKline R&D 2D 3D TSV
30690406 10 Plasma kallikrein cleaves and inactivates apelin-17: Palmitoyl- and PEG-extended apelin-17 analogs as metabolically stable blood pressure-lowering agents.EBI Eur J Med Chem 166: 119-124 (2019) University of Alberta 2D 3D TSV
30689953 36 2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 1. Identification of an Allosteric Binding Site.EBI J Med Chem 62: 1803-1816 (2019) Saarland University 2D 3D TSV
30689946 122 2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 2. Structure-Based Optimization and Investigation of Effects Specific to the Allosteric Mode of Action.EBI J Med Chem 62: 1817-1836 (2019) Universit£ de Lyon 2D 3D TSV
30689376 304 Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies.EBI J Med Chem 62: 2154-2171 (2019) GlaxoSmithKline R&D 2D 3D TSV
30689375 10 Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10.EBI J Med Chem 62: 2099-2111 (2019) Sun Yat-Sen University 2D 3D TSV
30688462 102 Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.EBI J Med Chem 62: 1781-1792 (2019) Novartis Pharmaceuticals 2D 3D TSV
30688459 80 6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors.EBI J Med Chem 62: 1793-1802 (2019) TBA 2D 3D TSV
30688456 6 Crown Ethers as Transthyretin Amyloidogenesis Inhibitors.EBI J Med Chem 62: 2076-2082 (2019) University of Toyama 2D 3D TSV
30688452 94 Synthesis and Structural/Functional Characterization of Selective M14 Metallocarboxypeptidase Inhibitors Based on Phosphinic Pseudopeptide Scaffold: Implications on the Design of Specific Optical Probes.EBI J Med Chem 62: 1917-1931 (2019) Universitat Aut£noma de Barcelona 2D 3D TSV
30686752 35 Osthenol, a prenylated coumarin, as a monoamine oxidase A inhibitor with high selectivity.EBI Bioorg Med Chem Lett 29: 839-843 (2019) Sunchon National University 2D 3D TSV
30685536 45 Indazolylketones as new multitarget cannabinoid drugs.EBI Eur J Med Chem 166: 90-107 (2019) Instituto de Qu£mica M£dica (CSIC) 2D 3D TSV
30685527 2 Marine natural products as potential anti-tubercular agents.EBI Eur J Med Chem 165: 273-292 (2019) Ocean University of China 2D 3D TSV
30685526 9 Pros and cons of virtual screening based on public "Big Data": In silico mining for new bromodomain inhibitors.EBI Eur J Med Chem 165: 258-272 (2019) University of Strasbourg 2D 3D TSV
30685525 34 Benzimidazolone-based selective ?EBI Eur J Med Chem 165: 250-257 (2019) University of Florida 2D 3D TSV
30685095 21 Synthesis and biological evaluation of novel potent FFA1 agonists containing 2,3-dihydrobenzo[b][1,4]dioxine.EBI Bioorg Med Chem Lett 29: 848-852 (2019) East China Normal University 2D 3D TSV
30685094 22 Discovery of a potent tyrosine kinase AXL inhibitor bearing the 3-((2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)amino)pyrazine core.EBI Bioorg Med Chem Lett 29: 836-838 (2019) Shanghai University 2D 3D TSV
30684868 34 Hydrophobicity-oriented drug design (HODD) of new human 4-hydroxyphenylpyruvate dioxygenase inhibitors.EBI Eur J Med Chem 166: 22-31 (2019) Central China Normal University 2D 3D TSV
30684797 32 Medicinal chemistry approaches of poly ADP-Ribose polymerase 1 (PARP1) inhibitors as anticancer agents - A recent update.EBI Eur J Med Chem 165: 198-215 (2019) Nirma University 2D 3D TSV
30684796 5 Medicinal chemistry of metal chelating fragments in metalloenzyme active sites: A perspective.EBI Eur J Med Chem 165: 172-197 (2019) China Pharmaceutical University 2D 3D TSV
30683553 6 Synthesis, spectroscopic characterization, molecular docking and theoretical studies (DFT) of N-(4-aminophenylsulfonyl)-2-(4-isobutylphenyl) propanamide having potential enzyme inhibition applications.EBI Bioorg Med Chem 27: 2397-2404 (2019) University of Education 2D 3D TSV
30682255 14 Small-Molecule Modulators of the Hypoxia-Inducible Factor Pathway: Development and Therapeutic Applications.EBI J Med Chem 62: 5725-5749 (2019) China Pharmaceutical University 2D 3D TSV
30682248 15 Targeted Treatments for Chronic Obstructive Pulmonary Disease (COPD) Using Low-Molecular-Weight Drugs (LMWDs).EBI J Med Chem 62: 5944-5978 (2019) School of Pharmaceutical Sciences & The Fifth Affiliated Hospital 2D 3D TSV
30681854 50 New Rigid Nicotine Analogues, Carrying a Norbornane Moiety, Are Potent Agonists of ?7 and ?3* Nicotinic Receptors.EBI J Med Chem 62: 1887-1901 (2019) University of Florence 2D 3D TSV
30676741 24 Structural Basis of Altered Potency and Efficacy Displayed by a Major in Vivo Metabolite of the Antidiabetic PPAR? Drug Pioglitazone.EBI J Med Chem 62: 2008-2023 (2019) The Scripps Research Institute 2D 3D TSV
30676015 43 Inhibitor of Apoptosis Protein (IAP) Antagonists in Anticancer Agent Discovery: Current Status and Perspectives.EBI J Med Chem 62: 5750-5772 (2019) Ningxia Medical University 2D 3D TSV
30672698 5 Adiponectin-Secretion-Promoting Phenylethylchromones from the Agarwood of Aquilaria malaccensis.EBI J Nat Prod 82: 259-264 (2019) Seoul National University 2D 3D TSV
30665681 21 Soluble-type small-molecule CD4 mimics as HIV entry inhibitors.EBI Bioorg Med Chem Lett 29: 719-723 (2019) Tokyo Medical and Dental University 2D 3D TSV
30665142 41 Cink4T, a quinazolinone-based dual inhibitor of Cdk4 and tubulin polymerization, identified via ligand-based virtual screening, for efficient anticancer therapy.EBI Eur J Med Chem 165: 115-132 (2019) De Montfort University 2D 3D TSV
30661740 102 Comprehensive structure-activity-relationship of azaindoles as highly potent FLT3 inhibitors.EBI Bioorg Med Chem 27: 692-699 (2019) Leiden University 2D 3D TSV
30660828 9 Rad51/BRCA2 disruptors inhibit homologous recombination and synergize with olaparib in pancreatic cancer cells.EBI Eur J Med Chem 165: 80-92 (2019) University of Bologna 2D 3D TSV
30660499 42 Discovery of highly potent V600E-B-RAF kinase inhibitors: Molecular modeling study.EBI Bioorg Med Chem 27: 655-663 (2019) University of Sharjah 2D 3D TSV
30657681 262 Selective Targeting of Integrin ?v?8 by a Highly Active Cyclic Peptide.EBI J Med Chem 62: 2024-2037 (2019) Technische Universit£t M£nchen 2D 3D TSV
30657666 263 Structure-Based Design of Inhibitors Selective for Human Proteasome ?2c or ?2i Subunits.EBI J Med Chem 62: 1626-1642 (2019) Leiden Institute of Chemistry and Netherlands Proteomics Centre 2D 3D TSV
30657313 204 Discovery of Potent, Selective, and Orally Bioavailable Estrogen-Related Receptor-? Inverse Agonists To Restore the Sodium Iodide Symporter Function in Anaplastic Thyroid Cancer.EBI J Med Chem 62: 1837-1858 (2019) Daegu-Gyeongbuk Medical Innovation Foundation 2D 3D TSV
30655960 13 Identification of Human Toll-like Receptor 2-Agonistic Activity in Dihydropyridine-Quinolone Carboxamides.EBI ACS Med Chem Lett 10: 132-136 (2019) University of Minnesota 2D 3D TSV
30655958 20 Design and Evaluation of Heterobivalent PAR1-PAR2 Ligands as Antagonists of Calcium Mobilization.EBI ACS Med Chem Lett 10: 121-126 (2019) Marquette University 2D 3D TSV
30655957 4 Synthesis of a 6-Aza-Isoindolinone-Based Inhibitor of Phosphoinositide 3-Kinase ? via Ruthenium-Catalyzed [2 + 2 + 2] Cyclotrimerization.EBI ACS Med Chem Lett 10: 117-120 (2019) Vertex Pharmaceuticals Inc 2D 3D TSV
30655954 18 Optimizing the Pharmacological Profile of New Bifunctional Antihyperlipidemic/Antioxidant Morpholine Derivatives.EBI ACS Med Chem Lett 10: 98-104 (2019) University of Athens 2D 3D TSV
30655953 17 Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.EBI ACS Med Chem Lett 10: 92-97 (2019) Merck & Co. 2D 3D TSV
30655952 89 Discovery of TD-0212, an Orally Active Dual Pharmacology ATEBI ACS Med Chem Lett 10: 86-91 (2019) Theravance Biopharma US Inc. 2D 3D TSV
30655951 83 Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.EBI ACS Med Chem Lett 10: 80-85 (2019) Pfizer Inc. 2D 3D TSV
30655950 116 Rational Design of Cell-Active Inhibitors of PARP10.EBI ACS Med Chem Lett 10: 74-79 (2019) Oregon Health and Science University 2D 3D TSV
30655949 14 Tetrahydroisoquinoline CXCR4 Antagonists Adopt a Hybrid Binding Mode within the Peptide Subpocket of the CXCR4 Receptor.EBI ACS Med Chem Lett 10: 67-73 (2019) Emory University 2D 3D TSV
30655948 42 Synthesis, Biological Evaluation and Structure-Activity Relationships of Diflapolin Analogues as Dual sEH/FLAP Inhibitors.EBI ACS Med Chem Lett 10: 62-66 (2019) University of Innsbruck 2D 3D TSV
30655946 27 Maximizing ER-? Degradation Maximizes Activity in a Tamoxifen-Resistant Breast Cancer Model: Identification of GDC-0927.EBI ACS Med Chem Lett 10: 50-55 (2019) Seragon Pharmaceuticals 2D 3D TSV
30655942 13 Discovery of Novel Retigabine Derivatives as Potent KCNQ4 and KCNQ5 Channel Agonists with Improved Specificity.EBI ACS Med Chem Lett 10: 27-33 (2019) Chinese Academy of Sciences 2D 3D TSV
30655941 18 Acrylamide Functional Group Incorporation Improves Drug-like Properties: An Example with EGFR Inhibitors.EBI ACS Med Chem Lett 10: 22-26 (2019) National Taiwan University 2D 3D TSV
30655940 29 Discovery of a GPR40 Superagonist: The Impact of Aryl Propionic Acid ?-Fluorination.EBI ACS Med Chem Lett 10: 16-21 (2019) Janssen Research & Development 2D 3D TSV
30655939 6 Treatment of Diabetes, Obesity, Dyslipidemia, and Related Disorders with GPR119 Agonists.EBI ACS Med Chem Lett 10: 14-15 (2019) Therachem Research Medilab, LLC. 2D 3D TSV
30655938 3 ASK1: A Therapeutic Target for the Treatment of Multiple Diseases.EBI ACS Med Chem Lett 10: 12-13 (2019) Therachem Research Medilab, LLC. 2D 3D TSV
30655937 10 Inhibitors of G12C Mutant Ras Proteins for the Treatment of Cancers.EBI ACS Med Chem Lett 10: 10-11 (2019) Usona Institute 2D 3D TSV
30655936 8 Tricyclic Inhibitors of ?-Secretase and Their Methods of Use for the Treatment of Alzheimer's Disease.EBI ACS Med Chem Lett 10: 8-9 (2019) Temple University School of Pharmacy 2D 3D TSV
30655935 8 Bridged Piperidine Derivatives Useful as ?-Secretase Inhibitors for the Treatment of Alzheimer's Disease.EBI ACS Med Chem Lett 10: 6-7 (2019) Temple University School of Pharmacy 2D 3D TSV
30653918 44 Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.EBI J Med Chem 62: 1971-1988 (2019) Boston University 2D 3D TSV
30653317 104 Discovery of a Series of 2'-?-Fluoro,2'-?-bromo-ribonucleosides and Their Phosphoramidate Prodrugs as Potent Pan-Genotypic Inhibitors of Hepatitis C Virus.EBI J Med Chem 62: 1859-1874 (2019) Emory University School of Medicine 2D 3D TSV
30652849 28 Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor ?t (ROR?t) Agonist Structure-Based Functionality Switching Approach from In House ROR?t Inverse Agonist to ROR?t Agonist.EBI J Med Chem 62: 1167-1179 (2019) Takeda Pharmaceutical Company Limited 2D 3D TSV
30645117 19 Conversion of Quinazoline Modulators from Inhibitors to Activators of ?-Glucocerebrosidase.EBI J Med Chem 62: 1218-1230 (2019) Northwestern University 2D 3D TSV
30645113 49 Synthesis and Biological Investigation of Phenothiazine-Based Benzhydroxamic Acids as Selective Histone Deacetylase 6 Inhibitors.EBI J Med Chem 62: 1138-1166 (2019) Ludwig-Maximilians University Munich 2D 3D TSV
30645111 48 Targeted Endocrine Therapy: Design, Synthesis, and Proof-of-Principle of 17?-Hydroxysteroid Dehydrogenase Type 2 Inhibitors in Bone Fracture Healing.EBI J Med Chem 62: 1362-1372 (2019) ElexoPharm GmbH 2D 3D TSV
30642693 78 Identification of novel uracil derivatives incorporating benzoic acid moieties as highly potent Dipeptidyl Peptidase-IV inhibitors.EBI Bioorg Med Chem 27: 644-654 (2019) Guangxi Medical University 2D 3D TSV
30640473 6 Antiproliferative and Antimigratory Effects of a Novel YAP-TEAD Interaction Inhibitor Identified Using in Silico Molecular Docking.EBI J Med Chem 62: 1291-1305 (2019) University of Bristol 2D 3D TSV
30640465 57 Tricyclic Indazoles-A Novel Class of Selective Estrogen Receptor Degrader Antagonists.EBI J Med Chem 62: 1593-1608 (2019) AstraZeneca 2D 3D TSV
30639896 42 Covalent docking modelling-based discovery of tripeptidyl epoxyketone proteasome inhibitors composed of aliphatic-heterocycles.EBI Eur J Med Chem 164: 602-614 (2019) Hangzhou Institute of Innovative Medicine 2D 3D TSV
30638966 14 Design, synthesis and identification of novel coumaperine derivatives for inhibition of human 5-LOX: Antioxidant, pseudoperoxidase and docking studies.EBI Bioorg Med Chem 27: 604-619 (2019) Vellore Institute of Technology 2D 3D TSV
30638876 108 Novel human adenosine receptor antagonists based on the 7-amino-thiazolo[5,4-d]pyrimidine scaffold. Structural investigations at the 2-, 5- and 7-positions to enhance affinity and tune selectivity.EBI Bioorg Med Chem Lett 29: 563-569 (2019) Universit£ degli Studi di Firenze 2D 3D TSV
30638874 64 Discovery of new indole-based acylsulfonamide NaEBI Bioorg Med Chem Lett 29: 659-663 (2019) Bristol-Myers Squibb Research and Development 2D 3D TSV
30634084 4 Design, synthesis and biological evaluation of tetrazole-containing RXR? ligands as anticancer agents.EBI Eur J Med Chem 164: 562-575 (2019) Xiamen University 2D 3D TSV
30633509 26 Design, Synthesis, and Biological Evaluation of 6-Substituted Thieno[3,2- d]pyrimidine Analogues as Dual Epidermal Growth Factor Receptor Kinase and Microtubule Inhibitors.EBI J Med Chem 62: 1274-1290 (2019) Universit£ degli Studi di Ferrara 2D 3D TSV
30630717 2 Shape-based virtual screen for the discovery of novel CDK8 inhibitor chemotypes.EBI Bioorg Med Chem Lett 29: 549-555 (2019) Wannan Medical College 2D 3D TSV
30630716 5 Discovery of 2-phenylthiazole-4-carboxylic acid, a novel and potent scaffold as xanthine oxidase inhibitors.EBI Bioorg Med Chem Lett 29: 525-528 (2019) Guangzhou General Pharmaceutical Research Institute Co. 2D 3D TSV
30630714 33 Design, synthesis, and in vitro evaluation of N-(3-(3-alkyl-1H-pyrazol-5-yl) phenyl)-aryl amide for selective RAF inhibition.EBI Bioorg Med Chem Lett 29: 534-538 (2019) Hanyang University 2D 3D TSV
30629441 19 Discovery of Novel Transient Receptor Potential Vanilloid 4 (TRPV4) Agonists as Regulators of Chondrogenic Differentiation: Identification of Quinazolin-4(3 H)-ones and in Vivo Studies on a Surgically Induced Rat Model of Osteoarthritis.EBI J Med Chem 62: 1468-1483 (2019) Asahi Kasei Medical Corporation 2D 3D TSV
30629436 66 Discovery and Development of N-[4-(1-Cyclobutylpiperidin-4-yloxy)phenyl]-2-(morpholin-4-yl)acetamide Dihydrochloride (SUVN-G3031): A Novel, Potent, Selective, and Orally Active Histamine HEBI J Med Chem 62: 1203-1217 (2019) Suven Life Sciences Ltd 2D 3D TSV
30629434 64 Discovery of Novel Dual Histone Deacetylase and Mammalian Target of Rapamycin Target Inhibitors as a Promising Strategy for Cancer Therapy.EBI J Med Chem 62: 1577-1592 (2019) TBA 2D 3D TSV
30628789 63 Metal-Binding Pharmacophore Library Yields the Discovery of a Glyoxalase 1 Inhibitor.EBI J Med Chem 62: 1609-1625 (2019) TBA 2D 3D TSV
30626559 36 5-Keto-3-cyano-2,4-diaminothiophenes as selective maternal embryonic leucine zipper kinase inhibitors.EBI Bioorg Med Chem Lett 29: 607-613 (2019) Selvita S.A 2D 3D TSV
30626558 28 The identification of novel small-molecule inhibitors targeting WDR5-MLL1 interaction through fluorescence polarization based high-throughput screening.EBI Bioorg Med Chem Lett 29: 638-645 (2019) Zhejiang Sci-Tech University 2D 3D TSV
30626557 80 Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.EBI Bioorg Med Chem Lett 29: 646-653 (2019) Selvita S.A. 2D 3D TSV
30626555 103 Discovery of a crystalline sulforaphane analog with good solid-state stability and engagement of the Nrf2 pathway in vitro and in vivo.EBI Bioorg Med Chem 27: 579-588 (2019) GlaxoSmithKline 2D 3D TSV
30626554 20 Discovery of two novel branched peptidomimetics containing endomorphin-2 and RF9 pharmacophores: Synthesis and neuropharmacological evaluation.EBI Bioorg Med Chem 27: 630-643 (2019) Lanzhou University 2D 3D TSV
30624936 55 Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies.EBI J Med Chem 62: 1523-1540 (2019) TBA 2D 3D TSV
30624934 42 Identification of Dihydrofuro[3,4- d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties.EBI J Med Chem 62: 1484-1501 (2019) Shandong University 2D 3D TSV
30624931 34 Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.EBI J Med Chem 62: 1443-1454 (2019) National Institute of Environmental Health Sciences 2D 3D TSV
30624926 63 Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.EBI J Med Chem 62: 1562-1576 (2019) Vyera Pharmaceuticals, LLC 2D 3D TSV
30624919 502 Evaluation of Amides, Carbamates, Sulfonamides, and Ureas of 4-Prop-2-ynylidenecycloalkylamine as Potent, Selective, and Bioavailable Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5.EBI J Med Chem 62: 1246-1273 (2019) Recordati S.p.A. 2D 3D TSV
30624060 224 Structure-Activity Relationships and Characterization of Highly Selective, Long-Acting, Peptide-Based Cholecystokinin 1 Receptor Agonists.EBI J Med Chem 62: 1407-1419 (2019) TBA 2D 3D TSV
30623649 13 Discovery of Novel Pyruvate Dehydrogenase Kinase 4 Inhibitors for Potential Oral Treatment of Metabolic Diseases.EBI J Med Chem 62: 575-588 (2019) Gwangju Institute of Science and Technology 2D 3D TSV
30622024 9 Identification of dual role of piperazine-linked phenyl cyclopropyl methanone as positive allosteric modulator of 5-HTEBI Eur J Med Chem 164: 499-516 (2019) CSIR-Central Drug Research Institute (CSIR-CDRI) 2D 3D TSV
30622023 39 Investigation of the structural requirements for N-methyl-D-aspartate receptor positive and negative allosteric modulators based on 2-naphthoic acid.EBI Eur J Med Chem 164: 471-498 (2019) University of Bristol 2D 3D TSV
30620194 12 Bifunctional Duocarmycin Analogues as Inhibitors of Protein Tyrosine Kinases.EBI J Nat Prod 82: 16-26 (2019) Albert Ludwigs University Freiburg 2D 3D TSV
30620187 2 Structure-Based Discovery of a Subtype-Selective Inhibitor Targeting a Transient Receptor Potential Vanilloid Channel.EBI J Med Chem 62: 1373-1384 (2019) Chinese Academy of Sciences 2D 3D TSV
30616904 20 Fluoromethylcyclopropylamine derivatives as potential in vivo toxicophores - A cautionary disclosure.EBI Bioorg Med Chem Lett 29: 560-562 (2019) The University of Manchester 2D 3D TSV
30616052 56 Discovery of novel anti-angiogenesis agents. Part 9: Multiplex inhibitors suppressing compensatory activations of RTKs.EBI Eur J Med Chem 164: 440-447 (2019) The First Affiliated Hospital of Xi'an Jiaotong University 2D 3D TSV
30615452 47 Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides.EBI J Med Chem 62: 1455-1467 (2019) University of Naples "Federico II" 2D 3D TSV
30615449 24 Design of Novel Inhibitors of Human Thymidine Phosphorylase: Synthesis, Enzyme Inhibition, in Vitro Toxicity, and Impact on Human Glioblastoma Cancer.EBI J Med Chem 62: 1231-1245 (2019) Universidade Federal do Pampa 2D 3D TSV
30615446 69 Discovery of an Orally Available Janus Kinase 3 Selective Covalent Inhibitor.EBI J Med Chem 62: 1054-1066 (2019) Peking University 2D 3D TSV
30615445 64 Substrate-Specific Inhibition Constants for Phospholipase AEBI J Med Chem 62: 1999-2007 (2019) University of California 2D 3D TSV
30615444 38 Design, Synthesis, and Biological Evaluation of New 1-(Aryl-1 H-pyrrolyl)(phenyl)methyl-1 H-imidazole Derivatives as Antiprotozoal Agents.EBI J Med Chem 62: 1330-1347 (2019) "Sapienza" Universit£ di Roma 2D 3D TSV
30613344 4 Molecular Basis for the Selective Inhibition of Histone Deacetylase 6 by a Mercaptoacetamide Inhibitor.EBI ACS Med Chem Lett 9: 1301-1305 (2018) University of Pennsylvania 2D 3D TSV
30613343 1 Novel Fluorescence Competition Assay for Retinoic Acid Binding Proteins.EBI ACS Med Chem Lett 9: 1297-1300 (2018) Durham University 2D 3D TSV
30613338 10 Discovery of 12-Thiazole Abietanes as Selective Inhibitors of the Human Metabolic Serine Hydrolase hABHD16A.EBI ACS Med Chem Lett 9: 1269-1273 (2018) University of Helsinki 2D 3D TSV
30613337 69 Sulfonylated Benzothiazoles as Inhibitors of Endothelial Lipase.EBI ACS Med Chem Lett 9: 1263-1268 (2018) Bristol-Myers Squibb 2D 3D TSV
30613336 32 Potent, Selective, and Cell-Penetrating Inhibitors of Kallikrein-Related Peptidase 4 Based on the Cyclic Peptide MCoTI-II.EBI ACS Med Chem Lett 9: 1258-1262 (2018) The University of Queensland 2D 3D TSV
30613334 12 Adaptable Small Ligand of CYP1 Enzymes for Use in Understanding the Structural Features Determining Isoform Selectivity.EBI ACS Med Chem Lett 9: 1247-1252 (2018) Seoul National University 2D 3D TSV
30613333 37 Modification of the Thioglycosyl-Naphthalimides as Potent and Selective Human O-GlcNAcase Inhibitors.EBI ACS Med Chem Lett 9: 1241-1246 (2018) China Agricultural University 2D 3D TSV
30613332 7 Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.EBI ACS Med Chem Lett 9: 1235-1240 (2018) National Center for Genetic Engineering and Biotechnology at Thailand 2D 3D TSV
30613331 14 Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.EBI ACS Med Chem Lett 9: 1230-1234 (2018) Array BioPharma, Inc. 2D 3D TSV
30613329 29 Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors.EBI ACS Med Chem Lett 9: 1217-1222 (2018) Bristol-Myers Squibb Research and Development 2D 3D TSV
30613326 32 Privileged Structures and Polypharmacology within and between Protein Families.EBI ACS Med Chem Lett 9: 1199-1204 (2018) The Institute of Cancer Research 2D 3D TSV
30613325 88 Discovery of Orally Bioavailable and Liver-Targeted Hypoxia-Inducible Factor Prolyl Hydroxylase (HIF-PHD) Inhibitors for the Treatment of Anemia.EBI ACS Med Chem Lett 9: 1193-1198 (2018) Merck & Co., Inc. 2D 3D TSV
30613323 3 Restoring Let-7 microRNA Biogenesis Using a Small-Molecule Inhibitor of the Protein-RNA Interaction.EBI ACS Med Chem Lett 9: 1181-1185 (2018) Seoul National University 2D 3D TSV
30613322 37 Potent Triazolopyridine Myeloperoxidase Inhibitors.EBI ACS Med Chem Lett 9: 1175-1180 (2018) Bristol-Myers Squibb Research and Development 2D 3D TSV
30613321 31 Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11?-Hydroxysteroid Dehydrogenase Type 1 (11?-HSD-1).EBI ACS Med Chem Lett 9: 1170-1174 (2018) Bristol-Myers Squibb 2D 3D TSV
30613320 36 3,5-Disubstituted-indole-7-carboxamides as IKK? Inhibitors: Optimization of Oral Activity via the C3 Substituent.EBI ACS Med Chem Lett 9: 1164-1169 (2018) GlaxoSmithKline Inc. 2D 3D TSV
30613319 24 Allosteric CBEBI ACS Med Chem Lett 9: 1162-1163 (2018) Usona Institute 2D 3D TSV
30613318 6 Heterocyclic Amides as Kinase Inhibitors.EBI ACS Med Chem Lett 9: 1160-1161 (2018) Usona Institute 2D 3D TSV
30611983 48 Exploration of novel macrocyclic dipeptide N-benzyl amides as proteasome inhibitors.EBI Eur J Med Chem 164: 423-439 (2019) Zhejiang University 2D 3D TSV
30611982 64 Investigation of stereoisomeric bisarylethenesulfonic acid esters for discovering potent and selective PTP1B inhibitors.EBI Eur J Med Chem 164: 408-422 (2019) Shanghai Jiao Tong University (SJTU) 2D 3D TSV
30611618 59 Synthesis and SAR of 5-aryl-furan-2-carboxamide derivatives as potent urotensin-II receptor antagonists.EBI Bioorg Med Chem Lett 29: 577-580 (2019) Korea Research Institute of Chemical Technology 2D 3D TSV
30611617 15 Identification of selective and reversible LSD1 inhibitors with anti-metastasis activity by high-throughput docking.EBI Bioorg Med Chem Lett 29: 544-548 (2019) Taizhou People's Hospital 2D 3D TSV
30611057 32 Identification of a novel DGK? inhibitor for XLP-1 therapy by virtualáscreening.EBI Eur J Med Chem 164: 378-390 (2019) University of Piemonte Orientale 2D 3D TSV
30608693 48 Design, Synthesis, and Biological Evaluation of the Third Generation 17-Cyclopropylmethyl-3,14?-dihydroxy-4,5?-epoxy-6?-[(4'-pyridyl)carboxamido]morphinan (NAP) Derivatives as ?/? Opioid Receptor Dual Selective Ligands.EBI J Med Chem 62: 561-574 (2019) Virginia Commonwealth University 2D 3D TSV
30608678 36 Discovery of an Orally Bioavailable and Central Nervous System (CNS) Penetrant mGluEBI J Med Chem 62: 1690-1695 (2019) Vanderbilt University School of Medicine 2D 3D TSV
30606676 83 Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.EBI Bioorg Med Chem 27: 457-469 (2019) Gilead Sciences, Inc. 2D 3D TSV
30606673 5 Harzianoic acids A and B, new natural scaffolds with inhibitory effects against hepatitis C virus.EBI Bioorg Med Chem 27: 560-567 (2019) Peking University 2D 3D TSV
30606672 17 Discovery of a new class of valosine containing protein (VCP/P97) inhibitors for the treatment of non-small cell lung cancer.EBI Bioorg Med Chem 27: 533-544 (2019) Nanjing Normal University 2D 3D TSV
30606670 16 Design, synthesis and biological evaluation of novel acetamide-substituted doravirine and its prodrugs as potent HIV-1 NNRTIs.EBI Bioorg Med Chem 27: 447-456 (2019) Shandong University 2D 3D TSV
30605833 68 Discovery of first-in-class thiazole-based dual FFA1/PPAR? agonists as potential anti-diabetic agents.EBI Eur J Med Chem 164: 352-365 (2019) Guangdong Pharmaceutical University 2D 3D TSV
30605831 39 Discovery of potent, orally bioavailable ERK1/2 inhibitors with isoindolin-1-one structure by structure-based drug design.EBI Eur J Med Chem 164: 334-341 (2019) China Pharmaceutical University 2D 3D TSV
30605830 102 Discovery of 2-substituted-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide as potent and selective protein arginine methyltransferases 5 inhibitors: Design, synthesis and biological evaluation.EBI Eur J Med Chem 164: 317-333 (2019) Shanghai Institute of Materia Medica 2D 3D TSV
30605829 24 Optimization of novel benzofuro[3,2-b]pyridin-2(1H)-one derivatives as dual inhibitors of BTK and PI3K?.EBI Eur J Med Chem 164: 304-316 (2019) China Pharmaceutical University 2D 3D TSV
30605343 1 Triazole-Based Inhibitors of the Wnt/?-Catenin Signaling Pathway Improve Glucose and Lipid Metabolisms in Diet-Induced Obese Mice.EBI J Med Chem 62: 727-741 (2019) University of Maryland 2D 3D TSV
30605331 236 Design and in Vivo Characterization of AEBI J Med Chem 62: 1502-1522 (2019) Medical College of Wisconsin 2D 3D TSV
30600998 3 Secondary Metabolites from the Fungus Dictyosporium sp. and Their MALT1 Inhibitory Activities.EBI J Nat Prod 82: 154-162 (2019) National Cancer Institute 2D 3D TSV
30600209 18 Discovery of new quinazoline derivatives as irreversible dual EGFR/HER2 inhibitors and their anticancer activities - Part 1.EBI Bioorg Med Chem Lett 29: 591-596 (2019) Arromax Pharmatech Co. Ltd. 2D 3D TSV
30600206 3 Discovery of an isocoumarin analogue that modulates neuronal functions via neurotrophin receptor TrkB.EBI Bioorg Med Chem Lett 29: 585-590 (2019) Indian Institute of Technology Madras 2D 3D TSV
30600149 35 The association between anti-tumor potency and structure-activity of protein-kinases inhibitors based on quinazoline molecular skeleton.EBI Bioorg Med Chem 27: 568-577 (2019) University of South China 2D 3D TSV
30600148 65 Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.EBI Bioorg Med Chem 27: 589-603 (2019) Zhejiang University 2D 3D TSV
30598349 30 A new class of pentapeptide KISS1 receptor agonists with hypothalamic-pituitary-gonadal axis activation.EBI Bioorg Med Chem Lett 29: 654-658 (2019) Takeda Pharmaceutical Company, Ltd. 2D 3D TSV
30597328 12 N,N'-diaryl-bishydrazones in a biphenyl platform: Broad spectrum antifungal agents.EBI Eur J Med Chem 164: 273-281 (2019) University of Kentucky 2D 3D TSV
30597327 32 A novel class of anthraquinone-based HDAC6 inhibitors.EBI Eur J Med Chem 164: 263-272 (2019) Keimyung University 2D 3D TSV
30597326 50 High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their inávitro and inávivo antiproliferative activity.EBI Eur J Med Chem 164: 252-262 (2019) Jiangsu Normal University 2D 3D TSV
30597325 17 Synthesis of spiro-2,6-dioxopiperazine and spiro-2,6-dioxopyrazine scaffolds using amino acids in a three-component reaction to generate potential Sigma-1 (?EBI Eur J Med Chem 164: 241-251 (2019) Memorial Sloan Kettering Cancer Center 2D 3D TSV
30596500 182 Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.EBI J Med Chem 62: 1385-1406 (2019) Pharmaron-Beijing Co., Ltd 2D 3D TSV
30595446 63 Identification of novel azaindazole CCR1 antagonist clinical candidates.EBI Bioorg Med Chem Lett 29: 441-448 (2019) Boehringer Ingelheim Pharmaceuticals 2D 3D TSV
30594677 62 Novel chalcone and flavone derivatives as selective and dual inhibitors of the transport proteins ABCB1 and ABCG2.EBI Eur J Med Chem 164: 193-213 (2019) Rheinische Friedrich-Wilhelms-University of Bonn 2D 3D TSV
30594450 2 ?-Glucosidase inhibition activity and in silico study of 2-(benzo[d][1,3]dioxol-5-yl)-4H-chromen-4-one, a synthetic derivative of flavone.EBI Bioorg Med Chem 27: 2340-2344 (2019) Goa University 2D 3D TSV
30594434 22 Design, synthesis, and bioactivity evaluation of novel Bcl-2/HDAC dual-target inhibitors for the treatment of multiple myeloma.EBI Bioorg Med Chem Lett 29: 349-352 (2019) Wuhan Polytechnic University 2D 3D TSV
30594433 90 Discovery of potent and selective PPAR?/? dual antagonists and initial biological studies.EBI Bioorg Med Chem Lett 29: 503-508 (2019) Inception Sciences 2D 3D TSV
30594432 30 Identification of BR101549 as a lead candidate of non-TZD PPAR? agonist for the treatment of type 2 diabetes: Proof-of-concept evaluation and SAR.EBI Bioorg Med Chem Lett 29: 631-637 (2019) Boryung Pharmaceuticals Co. Ltd. 2D 3D TSV
30594030 118 Continued exploration of 1,2,4-oxadiazole periphery for carbonic anhydrase-targeting primary arene sulfonamides: Discovery of subnanomolar inhibitors of membrane-bound hCA IX isoform that selectively kill cancer cells in hypoxic environment.EBI Eur J Med Chem 164: 92-105 (2019) Saint Petersburg State University 2D 3D TSV
30594029 42 CDK8 as a therapeutic target for cancers and recent developments in discovery of CDK8 inhibitors.EBI Eur J Med Chem 164: 77-91 (2019) Shaoxing University 2D 3D TSV
30590258 35 Translational impact of novel widely pharmacological characterized mofezolac-derived COX-1 inhibitors combined with bortezomib on human multiple myeloma cell lines viability.EBI Eur J Med Chem 164: 59-76 (2019) University of Bari "Aldo Moro" 2D 3D TSV
30587451 63 Selective estrogen receptor degraders with novel structural motifs induce regression in a tamoxifen-resistant breast cancer xenograft.EBI Bioorg Med Chem Lett 29: 367-372 (2019) Seragon Pharmaceuticals, Inc. 2D 3D TSV
30587450 22 Lead generation and optimization of novel GPR119 agonists with a spirocyclic cyclohexane structure.EBI Bioorg Med Chem Lett 29: 373-379 (2019) Japan Tobacco Inc. 2D 3D TSV
30587449 66 Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.EBI Bioorg Med Chem Lett 29: 406-412 (2019) AbbVie Deutschland GmbH & Co. KG 2D 3D TSV
30587447 3 Analysis of chain length, substitution patterns, and unsaturation of AM-404 derivatives as 20S proteasome stimulators.EBI Bioorg Med Chem Lett 29: 420-423 (2019) Purdue University 2D 3D TSV
30587446 46 Development of novel liver?X?receptor modulators based on a 1,2,4-triazole scaffold.EBI Bioorg Med Chem Lett 29: 449-453 (2019) Benha University 2D 3D TSV
30585173 7 An irreversible inhibitor of peptidyl-prolyl cis/trans isomerase Pin1 and evaluation of cytotoxicity.EBI Bioorg Med Chem Lett 29: 353-356 (2019) Nagoya Citi University 2D 3D TSV
30584838 44 Design, Biological Evaluation, and Molecular Modeling of Tetrahydroisoquinoline Derivatives: Discovery of A Potent P-Glycoprotein Ligand Overcoming Multidrug Resistance in Cancer Stem Cells.EBI J Med Chem 62: 974-986 (2019) Universit£ degli Studi di Torino 2D 3D TSV
30583970 49 Benzo[d]thiazol-2(3H)-ones as new potent selective CBEBI Eur J Med Chem 165: 347-362 (2019) Univ. Lille 2D 3D TSV
30583248 2 Recent advances in the discovery of small molecules targeting glioblastoma.EBI Eur J Med Chem 164: 8-26 (2019) S£o Paulo State University (UNESP) 2D 3D TSV
30583247 4 New polyamine drugs as more effective antichagas agents than benznidazole in both the acute and chronic phases.EBI Eur J Med Chem 164: 27-46 (2019) Hospitales Universitarios de Granada/University of Granada 2D 3D TSV
30582813 67 Evolution of PI3K? and ? Inhibitors for Inflammatory and Autoimmune Diseases.EBI J Med Chem 62: 4783-4814 (2019) AstraZeneca 2D 3D TSV
30582807 22 Class 1 PI3K Clinical Candidates and Recent Inhibitor Design Strategies: A Medicinal Chemistry Perspective.EBI J Med Chem 62: 4815-4850 (2019) University Park Nottingham 2D 3D TSV
30581047 11 Tripeptide analogues of MG132 as protease inhibitors.EBI Bioorg Med Chem 27: 436-441 (2019) University of Adelaide 2D 3D TSV
30580918 36 Novel MEBI Bioorg Med Chem Lett 29: 362-366 (2019) Vanderbilt University 2D 3D TSV
30580917 22 Design, synthesis and biological evaluation of novel HIV-1 protease inhibitors with pentacyclic triterpenoids as P2-ligands.EBI Bioorg Med Chem Lett 29: 357-361 (2019) Chinese Academy of Medical Science and Peking Union Medical College 2D 3D TSV
30580241 4 A class of novel tubulin polymerization inhibitors exert effective anti-tumor activity via mitotic catastrophe.EBI Eur J Med Chem 163: 896-910 (2019) Nanjing University 2D 3D TSV
30580239 80 Discovery, synthesis and anti-atherosclerotic activities of a novel selective sphingomyelin synthase 2 inhibitor.EBI Eur J Med Chem 163: 864-882 (2019) Fudan University 2D 3D TSV
30579802 4 Leucoflavonine, a new bioactive racemic flavoalkaloid from the leaves of Leucosceptrum canum.EBI Bioorg Med Chem 27: 442-446 (2019) Chinese Academy of Sciences 2D 3D TSV
30579799 41 Discovery of potent, low-absorbable sodium-dependent glucose cotransporter 1 (SGLT1) inhibitor SGL5213 for type 2 diabetes treatment.EBI Bioorg Med Chem 27: 394-409 (2019) Taisho Pharmaceutical Co., Ltd. 2D 3D TSV
30579795 22 Synthesis, biological evaluation and 3D-QSAR studies of 1,2,4-triazole-5-substituted carboxylic acid bioisosteres as uric acid transporter 1 (URAT1) inhibitors for the treatment of hyperuricemia associated with gout.EBI Bioorg Med Chem Lett 29: 383-388 (2019) Tianjin Medical University 2D 3D TSV
30579793 1 The role of N-terminal heterocycles in hydrogen bonding to ?-chymotrypsin.EBI Bioorg Med Chem Lett 29: 396-399 (2019) The University of Adelaide 2D 3D TSV
30579791 20 Multiple weak intercalation as a strategy for the inhibition of polymerases.EBI Bioorg Med Chem Lett 29: 424-429 (2019) University of Missouri-Kansas City 2D 3D TSV
30579124 18 Design and development of Isatin-triazole hydrazones as potential inhibitors of microtubule affinity-regulating kinase 4 for the therapeutic management of cell proliferation and metastasis.EBI Eur J Med Chem 163: 840-852 (2019) Jamia Millia Islamia 2D 3D TSV
30578075 14 In silico, NMR and pharmacological evaluation of an hydroxyoxindole cholinesterase inhibitor.EBI Bioorg Med Chem 27: 354-363 (2019) Universidade de £vora 2D 3D TSV
30578034 13 Cyclic tripeptide-based potent human SIRT7 inhibitors.EBI Bioorg Med Chem Lett 29: 461-465 (2019) Jiangsu University 2D 3D TSV
30576906 92 Novel non-xanthine antagonist of the AEBI Eur J Med Chem 163: 763-778 (2019) Bayer Pharmaceuticals 2D 3D TSV
30576902 36 Boronate, trifluoroborate, sulfone, sulfinate and sulfonate congeners of oseltamivir carboxylic acid: Synthesis and anti-influenza activity.EBI Eur J Med Chem 163: 710-721 (2019) National Taiwan University 2D 3D TSV
30576901 24 Synthesis and anti-tumor activity of imidazopyrazines as TAK1 inhibitors.EBI Eur J Med Chem 163: 660-670 (2019) Chung-Ang University 2D 3D TSV
30576602 157 Discovery of Indole- and Indazole-acylsulfonamides as Potent and Selective NaEBI J Med Chem 62: 831-856 (2019) Bristol-Myers Squibb Research and Development 2D 3D TSV
30572178 106 Discovery and optimization of a series of 3-substituted indazole derivatives as multi-target kinase inhibitors for the treatment of lung squamous cell carcinoma.EBI Eur J Med Chem 163: 671-689 (2019) Chinese Academy of Sciences 2D 3D TSV
30571121 15 ?-Amino Diphenyl Phosphonates as Novel Inhibitors of Escherichia coli ClpP Protease.EBI J Med Chem 62: 774-797 (2019) University of Antwerp 2D 3D TSV
30571119 67 Discovery of Selective Matriptase and Hepsin Serine Protease Inhibitors: Useful Chemical Tools for Cancer Cell Biology.EBI J Med Chem 62: 480-490 (2019) Washington University School of Medicine 2D 3D TSV
30570265 9 Identification of GSK3186899/DDD853651 as a Preclinical Development Candidate for the Treatment of Visceral Leishmaniasis.EBI J Med Chem 62: 1180-1202 (2019) University of Dundee 2D 3D TSV
30565923 34 Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology.EBI J Med Chem 62: 5673-5724 (2019) Eberhard Karls University T£bingen 2D 3D TSV
30563338 66 Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.EBI J Med Chem 62: 928-940 (2019) Bayer AG 2D 3D TSV
30562697 84 The p53 stabilizing agent CP-31398 and multi-kinase inhibitors. Designing, synthesizing and screening of styrylquinazoline series.EBI Eur J Med Chem 163: 610-625 (2019) University of Silesia in Katowice 2D 3D TSV
30562696 52 Fragment-based drug discovery of triazole inhibitors to block PDE?-RAS protein-protein interaction.EBI Eur J Med Chem 163: 597-609 (2019) Chinese Academy of Sciences 2D 3D TSV
30562027 6 Structure-Activity Relationship Studies and Plasmodium Life Cycle Profiling Identifies Pan-Active N-Aryl-3-trifluoromethyl Pyrido[1,2- a]benzimidazoles Which Are Efficacious in an in Vivo Mouse Model of Malaria.EBI J Med Chem 62: 1022-1035 (2019) University of Cape Town 2D 3D TSV
30557831 14 Unravel a neuroactive sHA sulfation pattern with neurogenesis activity by a library of defined oligosaccharides.EBI Eur J Med Chem 163: 583-596 (2019) Peking University 2D 3D TSV
30554957 105 Muscarinic agonist, (▒)-quinuclidin-3-yl-(4-fluorophenethyl)(phenyl)carbamate: High affinity, but low subtype selectivity for human MEBI Bioorg Med Chem Lett 29: 471-476 (2019) University of Kentucky 2D 3D TSV
30554956 37 Discovery of potent and selective 5-azaindazole inhibitors of leucine-rich repeat kinase 2 (LRRK2) - Part 1.EBI Bioorg Med Chem Lett 29: 668-673 (2019) LifeArc 2D 3D TSV
30554955 34 Design, synthesis of novel purin-6-one derivatives as phosphodiesterase 2 (PDE2) inhibitors: The neuroprotective and anxiolytic-like effects.EBI Bioorg Med Chem Lett 29: 481-486 (2019) Changzhou University 2D 3D TSV
30554954 42 Click chemistry for improvement in selectivity of quinazoline-based kinase inhibitors for mutant epidermal growth factor receptors.EBI Bioorg Med Chem Lett 29: 477-480 (2019) Chung-Ang University 2D 3D TSV
30554131 6 Synthesis, structure activity relationship and inávitro anti-influenza virus activity of novel polyphenol-pentacyclic triterpene conjugates.EBI Eur J Med Chem 163: 560-568 (2019) Peking University 2D 3D TSV
30553737 90 Discovery of N-substituted 7-azaindoles as Pan-PIM kinases inhibitors - Lead optimization - Part III.EBI Bioorg Med Chem Lett 29: 491-495 (2019) Sanofi 2D 3D TSV
30553625 761 Pyrrolidinone-bearing methylated and halogenated benzenesulfonamides as inhibitors of carbonic anhydrases.EBI Bioorg Med Chem 27: 322-337 (2019) Kaunas University of Technology 2D 3D TSV
30553624 40 Design and synthesis of selective CYP1B1 inhibitor via dearomatization of ?-naphthoflavone.EBI Bioorg Med Chem 27: 285-304 (2019) Showa Pharmaceutical University 2D 3D TSV
30553143 17 Synthesis and evaluation of clioquinol-rolipram/roflumilast hybrids as multitarget-directed ligands for the treatment of Alzheimer's disease.EBI Eur J Med Chem 163: 512-526 (2019) Sun Yat-sen University 2D 3D TSV
30552009 8 Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors.EBI Bioorg Med Chem 27: 255-264 (2019) Institute of Biotechnology of the Czech Academy of Sciences 2D 3D TSV
30552007 18 Flavone-based natural product agents as new lysine-specific demethylase 1 inhibitors exhibiting cytotoxicity against breast cancer cells in vitro.EBI Bioorg Med Chem 27: 370-374 (2019) China Pharmaceutical University 2D 3D TSV
30551903 25 Synthesis, biological evaluation and molecular docking study of 1,2,3-1H-triazoles having 4H-pyrano[2,3-d]pyrimidine as potential Mycobacterium tuberculosis protein tyrosine phosphatase B inhibitors.EBI Bioorg Med Chem Lett 29: 164-171 (2019) VNU University of Science 2D 3D TSV
30545651 27 Identification of fluorinated (R)-(-)-aporphine derivatives as potent and selective ligands at serotonin 5-HTEBI Bioorg Med Chem Lett 29: 230-233 (2019) Harvard Medical School 2D 3D TSV
30543440 86 Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.EBI J Med Chem 62: 4233-4251 (2019) University of South Australia Cancer Research Institute 2D 3D TSV
30543423 24 N-Terminal Liver-Expressed Antimicrobial Peptide 2 (LEAP2) Region Exhibits Inverse Agonist Activity toward the Ghrelin Receptor.EBI J Med Chem 62: 965-973 (2019) Universit£ de Montpellier 2D 3D TSV
30543421 74 Development of Novel Quinoxaline-Based ?-Opioid Receptor Agonists for the Treatment of Neuroinflammation.EBI J Med Chem 62: 893-907 (2019) Universit£t M£nster 2D 3D TSV
30543285 27 Novel 1,3,4-Selenadiazole-Containing Kidney-Type Glutaminase Inhibitors Showed Improved Cellular Uptake and Antitumor Activity.EBI J Med Chem 62: 589-603 (2019) Zhejiang University 2D 3D TSV
30540910 38 Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.EBI J Med Chem 62: 467-479 (2019) Washington University School of Medicine 2D 3D TSV
30540174 55 Optimization of Vinyl Sulfone Derivatives as Potent Nuclear Factor Erythroid 2-Related Factor 2 (Nrf2) Activators for Parkinson's Disease Therapy.EBI J Med Chem 62: 811-830 (2019) Korea Institute of Science & Technology (KIST) 2D 3D TSV
30538066 11 Design, synthesis and characterization of novel N-heterocyclic-1-benzyl-1H-benzo[d]imidazole-2-amines as selective TRPC5 inhibitors leading to the identification of the selective compound, AC1903.EBI Bioorg Med Chem Lett 29: 155-159 (2019) University of Nebraska Medical Center 2D 3D TSV
30538065 48 The discovery and optimization of benzimidazoles as selective NaEBI Bioorg Med Chem 27: 230-239 (2019) Pfizer Inc. 2D 3D TSV
30537832 7 Hydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases.EBI J Med Chem 62: 622-640 (2019) Monash University 2D 3D TSV
30532965 81 Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase ? through a Deconstruction and Regrowth Approach.EBI J Med Chem 61: 11061-11073 (2018) GlaxoSmithKline R&D 2D 3D TSV
30530196 32 Chemistry-oriented synthesis (ChOS) and target deconvolution on neuroprotective effect of a novel scaffold, oxaza spiroquinone.EBI Eur J Med Chem 163: 453-480 (2019) Gachon University 2D 3D TSV
30530195 112 Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.EBI Eur J Med Chem 163: 443-452 (2019) Universit£ degli Studi di Messina 2D 3D TSV
30530194 6 Design, synthesis and biological evaluation of quinoline-indole derivatives as anti-tubulin agents targeting the colchicine binding site.EBI Eur J Med Chem 163: 428-442 (2019) China Pharmaceutical University 2D 3D TSV
30530193 64 Targeting the immunity protein kinases for immuno-oncology.EBI Eur J Med Chem 163: 413-427 (2019) China Pharmaceutical University 2D 3D TSV
30530192 44 Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.EBI Eur J Med Chem 163: 404-412 (2019) WuXi AppTec 2D 3D TSV
30530190 12 Polycyclic maleimide-based derivatives as first dual modulators of neuronal calcium channels and GSK-3? for Alzheimer's disease treatment.EBI Eur J Med Chem 163: 394-402 (2019) Alma Mater Studiorum-University of Bologna 2D 3D TSV
30530173 124 Design, synthesis and biological evaluation of AZD9291 derivatives as selective and potent EGFREBI Eur J Med Chem 163: 367-380 (2019) Jiangxi Science & Technology Normal University 2D 3D TSV
30529637 76 Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D.EBI Eur J Med Chem 163: 344-352 (2019) Latvian Institute of Organic Synthesis 2D 3D TSV
30529635 5 Development of posaconazole-based analogues as hedgehog signaling pathway inhibitors.EBI Eur J Med Chem 163: 320-332 (2019) University of Connecticut 2D 3D TSV
30529634 16 Synthesis and evaluation of isoprenylation-resveratrol dimer derivatives against Alzheimer's disease.EBI Eur J Med Chem 163: 307-319 (2019) School of Traditional Chinese Pharmacy 2D 3D TSV
30529546 45 Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors.EBI Eur J Med Chem 163: 281-294 (2019) Chinese Academy of Sciences 2D 3D TSV
30529545 24 Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies.EBI Eur J Med Chem 163: 266-280 (2019) University of Turin 2D 3D TSV
30529544 13 Cyclin G-associated kinase (GAK) affinity and antiviral activity studies of a series of 3-C-substituted isothiazolo[4,3-b]pyridines.EBI Eur J Med Chem 163: 256-265 (2019) KU Leuven 2D 3D TSV
30529543 57 Discovery of potent Pan-Raf inhibitors with increased solubility to overcome drug resistance.EBI Eur J Med Chem 163: 243-255 (2019) China Pharmaceutical University 2D 3D TSV
30529151 2 The development and characterization of a chemical probe targeting PRMT1 over PRMT5.EBI Bioorg Med Chem 27: 224-229 (2019) University of North Florida 2D 3D TSV
30528979 46 Isoform selective PLD inhibition by novel, chiral 2,8-diazaspiro[4.5]decan-1-one derivatives.EBI Bioorg Med Chem Lett 28: 3670-3673 (2018) Vanderbilt University Medical Center 2D 3D TSV
30528696 5 Dual inhibition of Kif15 by oxindole and quinazolinedione chemical probes.EBI Bioorg Med Chem Lett 29: 148-154 (2019) Vanderbilt University 2D 3D TSV
30528164 4 8-Hydroxy-2-(1H-1,2,3-triazol-1-yl)-1,4-naphtoquinone derivatives inhibited P2X7 Receptor-Induced dye uptake into murine Macrophages.EBI Bioorg Med Chem 27: 1449-1455 (2019) Fluminense Federal University 2D 3D TSV
30527867 3 Ganocapenoids A-D: Four new aromatic meroterpenoids from Ganoderma capense.EBI Bioorg Med Chem Lett 29: 143-147 (2019) Guangxi University of Chinese Medicine 2D 3D TSV
30525604 1 Melonoside B and Melonosins A and B, Lipids Containing Multifunctionalized ?-Hydroxy Fatty Acid Amides from the Far Eastern Marine Sponge Melonanchora kobjakovae.EBI J Nat Prod 81: 2763-2767 (2018) Far Eastern Branch of the Russian Academy of Sciences 2D 3D TSV
30525603 162 New Generation of Selective Androgen Receptor Degraders: Our Initial Design, Synthesis, and Biological Evaluation of New Compounds with Enzalutamide-Resistant Prostate Cancer Activity.EBI J Med Chem 62: 491-511 (2019) University of Tennessee Health Science Center 2D 3D TSV
30525599 33 Discovery of 3-Ethyl-4-(3-isopropyl-4-(4-(1-methyl-1 H-pyrazol-4-yl)-1 H-imidazol-1-yl)-1 H-pyrazolo[3,4- b]pyridin-1-yl)benzamide (TAS-116) as a Potent, Selective, and Orally Available HSP90 Inhibitor.EBI J Med Chem 62: 531-551 (2019) Taiho Pharmaceutical Co. Ltd. 2D 3D TSV
30525590 20 Novel Strategies To Activate the Dopamine DEBI J Med Chem 62: 128-140 (2019) UCB Pharma 2D 3D TSV
30525586 14 Celastrol Promotes Weight Loss in Diet-Induced Obesity by Inhibiting the Protein Tyrosine Phosphatases PTP1B and TCPTP in the Hypothalamus.EBI J Med Chem 61: 11144-11157 (2018) Helmholtz Zentrum M�nchen 2D 3D TSV
30525585 86 Quinazolin-2,4-dione-Based Hydroxamic Acids as Selective Histone Deacetylase-6 Inhibitors for Treatment of Non-Small Cell Lung Cancer.EBI J Med Chem 62: 857-874 (2019) AnnJi Pharmaceutical Co., Ltd. 2D 3D TSV
30525584 2 Discovery of Novel Quinoline-Chalcone Derivatives as Potent Antitumor Agents with Microtubule Polymerization Inhibitory Activity.EBI J Med Chem 62: 993-1013 (2019) China Pharmaceutical University 2D 3D TSV
30525581 1 Molecular Mechanism of Inhibition of Acid Ceramidase by Carmofur.EBI J Med Chem 62: 987-992 (2019) Argonne National Laboratory 2D 3D TSV
30522957 35 Synthesis and evaluation of thieno[3,2-d]pyrimidine derivatives as novel FMS inhibitors.EBI Bioorg Med Chem Lett 29: 271-275 (2019) Chung-Ang University 2D 3D TSV
30522956 51 Triazolopyrimidine and triazolopyridine scaffolds as TDP2 inhibitors.EBI Bioorg Med Chem Lett 29: 257-261 (2019) University of Minnesota 2D 3D TSV
30522954 11 Synthesis and biological evaluation of novel 1-substituted 3-(3-phenoxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amines as potent Bruton's tyrosine kinase (BTK) inhibitors.EBI Bioorg Med Chem Lett 29: 225-229 (2019) Shanghai Institute of Pharmaceutical Industry 2D 3D TSV
30522953 26 Discovery of potent azaindazole leucine-rich repeat kinase 2 (LRRK2) inhibitors possessing a key intramolecular hydrogen bond - Part 2.EBI Bioorg Med Chem Lett 29: 674-680 (2019) Genentech 2D 3D TSV
30522952 38 5-Substituted-N-pyridazinylbenzamides as potent and selective LRRK2 inhibitors: Improved brain unbound fraction enables efficacy.EBI Bioorg Med Chem Lett 29: 212-215 (2019) GSK Pharmaceuticals R&D 2D 3D TSV
30522951 32 Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors.EBI Bioorg Med Chem Lett 29: 334-338 (2019) Asubio Pharma Co., Ltd 2D 3D TSV
30522899 28 Design, synthesis and biological evaluation of bifunctional inhibitors of membrane type 1 matrix metalloproteinase (MT1-MMP).EBI Bioorg Med Chem 27: 196-207 (2019) Universit£ di Pisa 2D 3D TSV
30522898 34 Design, synthesis, biological evaluation, structure-activity relationship, and toxicity of clinafloxacin-azole conjugates as novel antitubercular agents.EBI Bioorg Med Chem 27: 175-187 (2019) Southwest University 2D 3D TSV
30522087 63 (Pyrrolo-pyridin-5-yl)benzamides: BBB permeable monoamine oxidase B inhibitors with neuroprotective effect on cortical neurons.EBI Eur J Med Chem 162: 793-809 (2019) NTZ Lab Ltd. 2D 3D TSV
30522056 38 Discovery and development of small molecule modulators targeting glutamine metabolism.EBI Eur J Med Chem 163: 215-242 (2019) China Pharmaceutical University 2D 3D TSV
30520638 54 Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma.EBI J Med Chem 62: 552-560 (2019) The University of Queensland 2D 3D TSV
30516990 20 The Journey of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) from Lab to Clinic.EBI J Med Chem 62: 4851-4883 (2019) University of Bonn 2D 3D TSV
30516983 2 Spirostaphylotrichin X from a Marine-Derived Fungus as an Anti-influenza Agent Targeting RNA Polymerase PB2.EBI J Nat Prod 81: 2722-2730 (2018) Chinese Academy of Sciences 2D 3D TSV
30509781 22 Design, synthesis and evaluation of NEBI Bioorg Med Chem Lett 29: 267-270 (2019) Kasetsart University 2D 3D TSV
30508668 62 Discovery of a highly selective FLT3 inhibitor with specific proliferation inhibition against AML cells harboring FLT3-ITD mutation.EBI Eur J Med Chem 163: 195-206 (2019) China Pharmaceutical University 2D 3D TSV
30508379 15 Design and Evaluation of Potent EGFR Inhibitors through the Incorporation of Macrocyclic Polyamine Moieties into the 4-Anilinoquinazoline Scaffold.EBI J Med Chem 61: 11372-11383 (2018) Beijing University of Chemical Technology 2D 3D TSV
30507174 4 Designing de Novo Small Molecules That Control Heat Shock Protein 70 (Hsp70) and Heat Shock Organizing Protein (HOP) within the Chaperone Protein-Folding Machinery.EBI J Med Chem 62: 742-761 (2019) University of New South Wales 2D 3D TSV
30507122 4 Onydecalins, Fungal Polyketides with Anti- Histoplasma and Anti-TRP Activity.EBI J Nat Prod 81: 2605-2611 (2018) University of Utah 2D 3D TSV
30503945 28 Design, synthesis and evaluation of pentacycloundecane and hexacycloundecane propargylamine derivatives as multifunctional neuroprotective agents.EBI Eur J Med Chem 163: 83-94 (2019) University of the Western Cape 2D 3D TSV
30503944 1 Synthesis and mechanistic studies of diketo acids and their bioisosteres as potential antibacterial agents.EBI Eur J Med Chem 163: 67-82 (2019) TM Bhagalpur University 2D 3D TSV
30503942 60 Type IIA - Type IIB protein tyrosine kinase inhibitors hybridization as an efficient approach for potent multikinase inhibitor development: Design, synthesis, anti-proliferative activity, multikinase inhibitory activity and molecular modeling of novel indolinone-based ureides and amides.EBI Eur J Med Chem 163: 37-53 (2019) Kafrelsheikh University 2D 3D TSV
30503941 21 Phytoestrogens and their synthetic analogues as substrate mimic inhibitors of CYP1B1.EBI Eur J Med Chem 163: 28-36 (2019) Birla Institute of Technology 2D 3D TSV
30503939 60 Ligand design for somatostatin receptor isoforms 4 and 5.EBI Eur J Med Chem 163: 148-159 (2019) National University of Ireland Galway 2D 3D TSV
30503938 2 Antitumoral activity of quinoxaline derivatives: A systematic review.EBI Eur J Med Chem 163: 136-147 (2019) CNRS 2D 3D TSV
30503937 93 Design and development of some phenyl benzoxazole derivatives as a potent acetylcholinesterase inhibitor with antioxidant property to enhance learning and memory.EBI Eur J Med Chem 163: 116-135 (2019) Indian Institute of Technology (Banaras Hindu University) 2D 3D TSV
30503936 10 Discovery of NEBI Eur J Med Chem 163: 10-27 (2019) Zhuhai Campus of Zunyi Medical University 2D 3D TSV
30503935 40 Discovery of novel anti-angiogenesis agents. Part 10: Multi-target inhibitors of VEGFR-2, Tie-2 and EphB4 incorporated with 1,2,3-triazol.EBI Eur J Med Chem 163: 1-9 (2019) Xi'an Jiaotong University 2D 3D TSV
30503633 73 Discovery and evaluation of novel FAAH inhibitors in neuropathic pain model.EBI Bioorg Med Chem Lett 29: 238-243 (2019) Advinus Therapeutics Limited 2D 3D TSV
30503411 15 Generation and screening of pseudostatic hydrazone libraries derived from 5-substituted nipecotic acid derivatives at the GABA transporter mGAT4.EBI Bioorg Med Chem 27: 144-152 (2019) Ludwig-Maximilians-Universit£t M£nchen 2D 3D TSV
30502116 8 An insight into medicinal chemistry of anticancer quinoxalines.EBI Bioorg Med Chem 27: 16-35 (2019) India; Academy of Scientific and Innovative Research (AcSIR) 2D 3D TSV
30502115 43 Synthesis and identification of 2,4-bisanilinopyrimidines bearing 2,2,6,6-tetramethylpiperidine-N-oxyl as potential Aurora A inhibitors.EBI Bioorg Med Chem 27: 65-78 (2019) Lanzhou University 2D 3D TSV
30501963 4 BH3 mimetics derived from Bim-BH3 domain core region show PTP1B inhibitory activity.EBI Bioorg Med Chem Lett 29: 244-247 (2019) Ocean University of China 2D 3D TSV
30501188 24 Improving the Selectivity of PACE4 Inhibitors through Modifications of the P1 Residue.EBI J Med Chem 61: 11250-11260 (2018) TBA 2D 3D TSV
30500190 36 Design and Optimization of Sulfone Pyrrolidine Sulfonamide Antagonists of Transient Receptor Potential Vanilloid-4 with in Vivo Activity in a Pulmonary Edema Model.EBI J Med Chem 61: 11209-11220 (2018) TBA 2D 3D TSV
30500189 8 Identification and Profiling of Hydantoins-A Novel Class of Potent Antimycobacterial DprE1 Inhibitors.EBI J Med Chem 61: 11221-11249 (2018) University of Antwerp 2D 3D TSV
30482621 4 Discovery of 2-(1H-imidazo-2-yl)piperazines as a new class of potent and non-cytotoxic inhibitors of Trypanosoma brucei growth in vitro.EBI Bioorg Med Chem Lett 28: 3689-3692 (2018) IRBM Science Park S.p.A. 2D 3D TSV
30482620 13 Discovery of N-(piperidin-3-yl)-N-(pyridin-2-yl)piperidine/piperazine-1-carboxamides as small molecule inhibitors of PCSK9.EBI Bioorg Med Chem Lett 28: 3685-3688 (2018) Pfizer Inc. 2D 3D TSV
30482547 6 Synthesis and biological evaluation of arylpiperazine derivatives as potential anti-prostate cancer agents.EBI Bioorg Med Chem 27: 133-143 (2019) Southern Medical University 2D 3D TSV
30481687 2 Design and synthesis of rosiglitazone-ferulic acid-nitric oxide donor trihybrids for improving glucose tolerance.EBI Eur J Med Chem 162: 650-665 (2019) China Pharmaceutical University 2D 3D TSV
30481027 1 Novel Tetrazole-Containing Analogues of Itraconazole as Potent Antiangiogenic Agents with Reduced Cytochrome P450 3A4 Inhibition.EBI J Med Chem 61: 11158-11168 (2018) TBA 2D 3D TSV
30480444 85 Identification of 5-(2,3-Dihydro-1 H-indol-5-yl)-7 H-pyrrolo[2,3- d]pyrimidin-4-amine Derivatives as a New Class of Receptor-Interacting Protein Kinase 1 (RIPK1) Inhibitors, Which Showed Potent Activity in a Tumor Metastasis Model.EBI J Med Chem 61: 11398-11414 (2018) Sichuan University/Collaborative Innovation Center of Biotherapy 2D 3D TSV
30480443 77 Highly Potent 17?-HSD2 Inhibitors with a Promising Pharmacokinetic Profile for Targeted Osteoporosis Therapy.EBI J Med Chem 61: 10724-10738 (2018) PharmBioTec GmbH 2D 3D TSV
30477891 15 Evaluation of neomycin analogues for HIV-1 RRE RNA recognition identifies enhanced activity simplified neamine analogues.EBI Bioorg Med Chem Lett 29: 339-341 (2019) The University of Manchester 2D 3D TSV
30476826 48 Structure-based exploration and pharmacological evaluation of N-substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists.EBI Eur J Med Chem 162: 631-649 (2019) Griffin Discoveries BV 2D 3D TSV
30476825 37 1-Arylsulfonyl indoline-benzamides as a new antitubulin agents, with inhibition of histone deacetylase.EBI Eur J Med Chem 162: 612-630 (2019) Taipei Medical University 2D 3D TSV
30473362 15 Cathepsin B: Active site mapping with peptidic substrates and inhibitors.EBI Bioorg Med Chem 27: 1-15 (2019) University of Bonn 2D 3D TSV
30472604 100 Optimization of a 1,3,4-oxadiazole series for inhibition of CaEBI Eur J Med Chem 162: 568-585 (2019) Purdue University 2D 3D TSV
30472603 11 Ligand-based design, synthesis and biological evaluation of xanthine derivatives as LSD1/KDM1A inhibitors.EBI Eur J Med Chem 162: 555-567 (2019) Zhengzhou University 2D 3D TSV
30472602 1 A novel series of napabucasin derivatives as orally active inhibitors of signal transducer and activator of transcription 3 (STAT3).EBI Eur J Med Chem 162: 543-554 (2019) Sichuan University 2D 3D TSV
30472600 2 Synthesis, biological evaluation, and molecular docking investigation of 3-amidoindoles as potent tubulin polymerization inhibitors.EBI Eur J Med Chem 162: 525-533 (2019) Southern Medical University 2D 3D TSV
30472599 23 Balancing reactivity and antitumor activity: heteroarylthioacetamide derivatives as potent and time-dependent inhibitors of EGFR.EBI Eur J Med Chem 162: 507-524 (2019) University of Parma 2D 3D TSV
30471829 34 The synthesis of 4-arylamido-2-arylaminoprimidines as potent EGFR T790M/L858R inhibitors for NSCLC.EBI Bioorg Med Chem 26: 6087-6095 (2018) Shenyang Pharmaceutical University 2D 3D TSV
30471551 12 Synthesis and evaluation of third generation vitamin D3 analogues as inhibitors of Hedgehog signaling.EBI Eur J Med Chem 162: 495-506 (2019) University of Connecticut 2D 3D TSV
30470598 75 Discovery of novel 2,5-dihydroxyterephthalamide derivatives as multifunctional agents for the treatment of Alzheimer's disease.EBI Bioorg Med Chem 26: 6115-6127 (2018) Sichuan University 2D 3D TSV
30470492 9 Resorcinol alkyl glucosides as potent tyrosinase inhibitors.EBI Bioorg Med Chem Lett 29: 313-316 (2019) Utsunomiya University 2D 3D TSV
30470491 20 Discovery of novel pyruvate dehydrogenase kinases inhibitors by screening of an in-house small molecule library for anti-lung cancer therapeutics.EBI Bioorg Med Chem Lett 29: 291-296 (2019) Shaanxi Province Tuberculosis Prevention and Treatment Institute 2D 3D TSV
30469042 9 Pharmaceutical significance of azepane based motifs for drug discovery: A critical review.EBI Eur J Med Chem 162: 465-494 (2019) wuhan Institute of Technology 2D 3D TSV
30469041 114 Diaryl hydroxylamines as pan or dual inhibitors of indoleamine 2,3-dioxygenase-1, indoleamine 2,3-dioxygenase-2 and tryptophan dioxygenase.EBI Eur J Med Chem 162: 455-464 (2019) Bryn Mawr College 2D 3D TSV
30469039 15 Anti-inflammatory activity of triazine derivatives: A systematic review.EBI Eur J Med Chem 162: 435-447 (2019) Universidad Tecnol£gica de Pereira 2D 3D TSV
30466896 8 The development of myeloperoxidase inhibitors.EBI Bioorg Med Chem Lett 29: 1-7 (2019) University Sarajevo School of Science and Technology 2D 3D TSV
30463802 54 Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor.EBI Bioorg Med Chem Lett 29: 83-88 (2019) Charles River Discovery (previously BioFocus) 2D 3D TSV
30462504 4 Fragment-to-Lead Medicinal Chemistry Publications in 2017.EBI J Med Chem 62: 3857-3872 (2019) Astex Pharmaceuticals 2D 3D TSV
30460842 111 Application of Sequential Palladium Catalysis for the Discovery of Janus Kinase Inhibitors in the Benzo[ c]pyrrolo[2,3- h][1,6]naphthyridin-5-one (BPN) Series.EBI J Med Chem 61: 10440-10462 (2018) Purdue University 2D 3D TSV
30457869 193 Selective Inhibitors of Human Neuraminidase 1 (NEU1).EBI J Med Chem 61: 11261-11279 (2018) University of Alberta 2D 3D TSV
30457865 7 Easy-To-Synthesize Spirocyclic Compounds Possess Remarkable in Vivo Activity against Mycobacterium tuberculosis.EBI J Med Chem 61: 11327-11340 (2018) GlaxoSmithKline 2D 3D TSV
30457860 5 Small Molecule Inhibitor that Stabilizes the Autoinhibited Conformation of the Oncogenic Tyrosine Phosphatase SHP2.EBI J Med Chem 62: 1125-1137 (2019) Emory University School of Medicine 2D 3D TSV
30457335 9 Polyheteroaryl Oxazole/Pyridine-Based Compounds Selected in Vitro as G-Quadruplex Ligands Inhibit Rock Kinase and Exhibit Antiproliferative Activity.EBI J Med Chem 61: 10502-10518 (2018) University Paris-Sud 2D 3D TSV
30455152 4 Development of hydroxamate-based histone deacetylase inhibitors containing 1,2,4-oxadiazole moiety core with antitumor activities.EBI Bioorg Med Chem Lett 29: 15-21 (2019) University of Jinan 2D 3D TSV
30455150 10 Tetradehydrohalicyclamine B, a new proteasome inhibitor from the marine sponge Acanthostrongylophora ingens.EBI Bioorg Med Chem Lett 29: 8-10 (2019) Kumamoto University 2D 3D TSV
30455149 73 Novel monoamine oxidase inhibitors based on the privileged 2-imidazoline molecular framework.EBI Bioorg Med Chem Lett 29: 40-46 (2019) Ushinsky Yaroslavl State Pedagogical University 2D 3D TSV
30455147 7 Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments.EBI Bioorg Med Chem Lett 29: 36-39 (2019) University of Houston 2D 3D TSV
30455146 52 Discovery and optimization of pyrazole amides as antagonists of CCR1.EBI Bioorg Med Chem Lett 29: 435-440 (2019) Boehringer Ingelheim Pharmaceuticals 2D 3D TSV
30455074 4 Synthesis and biological evaluation of thielocin B1 analogues as protein-protein interaction inhibitors of PAC3 homodimer.EBI Bioorg Med Chem 26: 6023-6034 (2018) Tohoku University 2D 3D TSV
30453248 40 Design, synthesis and biological evaluation of novel 1-phenyl phenanthridin-6(5H)-one derivatives as anti-tumor agents targeting TOPK.EBI Eur J Med Chem 162: 407-422 (2019) Sichuan University 2D 3D TSV
30452262 14 Proline- and Arginine-Rich Peptides as Flexible Allosteric Modulators of Human Proteasome Activity.EBI J Med Chem 62: 359-370 (2019) University of Gdansk 2D 3D TSV
30451500 8 Sterol 14?-Demethylase Structure-Based Optimization of Drug Candidates for Human Infections with the Protozoan Trypanosomatidae.EBI J Med Chem 61: 10910-10921 (2018) Vanderbilt University School of Medicine 2D 3D TSV
30448419 74 Highly fluorescent and HDAC6 selective scriptaid analogues.EBI Eur J Med Chem 162: 321-333 (2019) Deakin University 2D 3D TSV
30448416 4 Benzofuran derivatives and their anti-tubercular, anti-bacterial activities.EBI Eur J Med Chem 162: 266-276 (2019) Huanghuai University 2D 3D TSV
30448415 33 Design, synthesis and biological evaluation of novel, orally bioavailable pyrimidine-fused heterocycles as influenza PB2 inhibitors.EBI Eur J Med Chem 162: 249-265 (2019) Fudan University 2D 3D TSV
30448414 11 Small molecules as inhibitors of PCSK9: Current status and future challenges.EBI Eur J Med Chem 162: 212-233 (2019) China Pharmaceutical University 2D 3D TSV
30448256 24 Optimization and preclinical evaluation of novel histamine HEBI Bioorg Med Chem 26: 6056-6066 (2018) Jagiellonian University Medical College 2D 3D TSV
30448189 28 Design, synthesis and in vitro evaluation of stilbene derivatives as novel LSD1 inhibitors for AML therapy.EBI Bioorg Med Chem 26: 6000-6014 (2018) Xinxiang Medical University 2D 3D TSV
30447888 1 Towards lead compounds as anti-cancer agents via new phaeosphaeride A derivatives.EBI Bioorg Med Chem Lett 29: 59-61 (2019) Federal Medical Biological Agency 2D 3D TSV
30447434 32 Novel multitarget-directed ligands targeting acetylcholinesterase and ?EBI Eur J Med Chem 162: 234-248 (2019) Normandie Univ 2D 3D TSV
30446440 26 Dimeric cinnamoylamide analogues for regulation of tyrosinase activity in melanoma cells: A role of diamide-link chain length.EBI Bioorg Med Chem 26: 6015-6022 (2018) Seoul National University of Science and Technology 2D 3D TSV
30446439 64 Synthesis and evaluation of potent and selective MGL inhibitors as a glaucoma treatment.EBI Bioorg Med Chem 27: 55-64 (2019) MAK Scientific LLC 2D 3D TSV
30446438 36 Design, synthesis and biological evaluation of anthranilamide derivatives as potential factor Xa (fXa) inhibitors.EBI Bioorg Med Chem 26: 5987-5999 (2018) China Pharmaceutical University 2D 3D TSV
30446437 9 Structural development of non-secosteroidal vitamin D receptor (VDR) ligands without any asymmetric carbon.EBI Bioorg Med Chem 26: 6146-6152 (2018) National Institute of Health Sciences 2D 3D TSV
30446314 21 Synthesis and tyrosinase inhibitory activities of 4-oxobutanoate derivatives of carvacrol and thymol.EBI Bioorg Med Chem Lett 29: 56-58 (2019) Susquehanna University 2D 3D TSV
30446313 42 Discovery of naldemedine: A potent and orally available opioid receptor antagonist for treatment of opioid-induced adverse effects.EBI Bioorg Med Chem Lett 29: 73-77 (2019) Shionogi Co., Ltd. 2D 3D TSV
30446311 63 Discovery of 4-alkoxy-6-methylpicolinamide negative allosteric modulators of metabotropic glutamate receptor subtype 5.EBI Bioorg Med Chem Lett 29: 47-50 (2019) Vanderbilt University Medical Center 2D 3D TSV
30445265 23 First-in-class DAPK1/CSF1R dual inhibitors: Discovery of 3,5-dimethoxy-N-(4-(4-methoxyphenoxy)-2-((6-morpholinopyridin-3-yl)amino)pyrimidin-5-yl)benzamide as a potential anti-tauopathies agent.EBI Eur J Med Chem 162: 161-175 (2019) Korea Institute of Science and Technology (KIST) 2D 3D TSV
30445264 86 Enhancement of the tail hydrophobic interactions within the carbonic anhydrase IX active site via structural extension: Design and synthesis of novel N-substituted isatins-SLC-0111 hybrids as carbonic anhydrase inhibitors and antitumor agents.EBI Eur J Med Chem 162: 147-160 (2019) Kafrelsheikh University 2D 3D TSV
30444366 1 Nuclear Factor Erythroid 2-Related Factor 2 (Nrf2) Inhibition: An Emerging Strategy in Cancer Therapy.EBI J Med Chem 62: 3840-3856 (2019) China Pharmaceutical University 2D 3D TSV
30442506 12 Design, synthesis and evaluation of the osimertinib analogue (C-005) as potent EGFR inhibitor against NSCLC.EBI Bioorg Med Chem 26: 6135-6145 (2018) Wuxi Shuangliang Biotechnology Co., Ltd. 2D 3D TSV
30442505 61 Synthesis and biological evaluation of novel N-substituted nipecotic acid derivatives with a trans-alkene spacer as potent GABA uptake inhibitors.EBI Bioorg Med Chem 26: 5944-5961 (2018) Ludwig-Maximilians-Universit£t M£nchen 2D 3D TSV
30442420 14 Discovery of a novel azetidine scaffold for colony stimulating factor-1 receptor (CSF-1R) Type II inhibitors by the use of docking models.EBI Bioorg Med Chem Lett 29: 115-118 (2019) Central Pharmaceutical Research Institute 2D 3D TSV
30433782 88 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.EBI J Med Chem 61: 10860-10874 (2018) Universit£ degli Studi di Firenze 2D 3D TSV
30433781 23 Discovery of Clinical Candidate 2-(4-(2-((1 H-Benzo[ d]imidazol-2-yl)thio)ethyl)piperazin-1-yl)- N-(6-methyl-2,4-bis(methylthio)pyridin-3-yl)acetamide Hydrochloride [K-604], an Aqueous-Soluble Acyl-CoA:Cholesterol O-Acyltransferase-1 Inhibitor.EBI J Med Chem 61: 10635-10650 (2018) Kowa Company, Ltd. 2D 3D TSV
30431269 41 Discovery and Lead Optimization of Atropisomer D1 Agonists with Reduced Desensitization.EBI J Med Chem 61: 11384-11397 (2018) Pfizer Inc. 2D 3D TSV
30429956 11 Discovery of JND3229 as a New EGFREBI ACS Med Chem Lett 9: 1123-1127 (2018) Jinan University 2D 3D TSV
30429955 44 Discovery of 4-Azaindole Inhibitors of TGF?RI as Immuno-oncology Agents.EBI ACS Med Chem Lett 9: 1117-1122 (2018) Bristol-Myers Squibb Research and Development 2D 3D TSV
30429952 20 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics.EBI ACS Med Chem Lett 9: 1099-1104 (2018) University of Illinois at Chicago 2D 3D TSV
30429950 98 Optimization of Preclinical Metabolism for Somatostatin Receptor Subtype 5-Selective Antagonists.EBI ACS Med Chem Lett 9: 1088-1093 (2018) Merck & Co. 2D 3D TSV
30429949 59 Discovery and Pharmacology of a Novel Somatostatin Subtype 5 (SSTR5) Antagonist: Synergy with DPP-4 Inhibition.EBI ACS Med Chem Lett 9: 1082-1087 (2018) Merck & Co. 2D 3D TSV
30429948 29 Optimization of Phenyl Indole Inhibitors of the AAA+ ATPase p97.EBI ACS Med Chem Lett 9: 1075-1081 (2018) University of Pittsburgh Chemical Diversity Center 2D 3D TSV
30429100 59 Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.EBI Bioorg Med Chem 26: 5934-5943 (2018) Guangzhou Medical University 2D 3D TSV
30429099 25 Matrix metalloproteinase-12 inhibitors: synthesis, structure-activity relationships and intestinal absorption of novel sugar-based biphenylsulfonamide carboxylates.EBI Bioorg Med Chem 26: 5804-5815 (2018) University of Pisa 2D 3D TSV
30429097 29 PPAR?-sparing thiazolidinediones as insulin sensitizers. Design, synthesis and selection of compounds for clinical development.EBI Bioorg Med Chem 26: 5870-5884 (2018) SPTanis PharmaChem Consulting LLC 2D 3D TSV
30429095 1 Probing the ligand preferences of the three types of bacterial pantothenate kinase.EBI Bioorg Med Chem 26: 5896-5902 (2018) McGill University 2D 3D TSV
30423248 226 Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.EBI J Med Chem 61: 10665-10699 (2018) Pfizer Inc. 2D 3D TSV
30419493 51 Asymmetric synthesis and biological evaluation of imidazole- and oxazole-containing synthetic lipoxin AEBI Eur J Med Chem 162: 80-108 (2019) University College Dublin 2D 3D TSV
30418766 35 Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.EBI J Med Chem 62: 3171-3183 (2019) Qingdao University 2D 3D TSV
30413349 33 Discovery and structure-activity-relationship study of novel imidazole cyclopropyl amine analogues for mutant isocitric dehydrogenase 1 (IDH1) inhibitors.EBI Bioorg Med Chem Lett 28: 3808-3812 (2018) Shanghai Haihe Pharmaceutical, Co., Ltd. 2D 3D TSV
30412404 36 Novel Symmetrical Benzazolyl Derivatives Endowed with Potent Anti-Heparanase Activity.EBI J Med Chem 61: 10834-10859 (2018) "Sapienza" Universit£ di Roma 2D 3D TSV
30411614 7 Diterpenoids from Euphorbia dulcis with Potassium Ion Channel Inhibitory Activity with Selective G Protein-Activated Inwardly Rectifying Ion Channel (GIRK) Blocking Effect.EBI J Nat Prod 81: 2483-2492 (2018) Rytmion Ltd. 2D 3D TSV
30409702 12 Design, synthesis, and ex vivo evaluation of a selective inhibitor for retinaldehyde dehydrogenase enzymes.EBI Bioorg Med Chem 26: 5766-5779 (2018) University of Oklahoma Health Sciences Center 2D 3D TSV
30409536 50 Structure-based design and discovery of potent and selective lysine-specific demethylase 1 (LSD1) inhibitors.EBI Bioorg Med Chem Lett 29: 103-106 (2019) Celgene Corporation 2D 3D TSV
30409535 4 An update on sphingosine-1-phosphate receptor 1 modulators.EBI Bioorg Med Chem Lett 28: 3585-3591 (2018) The University of Arizona 2D 3D TSV
30408746 5 Antileishmanial activity of new hybrid tetrahydroquinoline and quinoline derivatives with phosphorus substituents.EBI Eur J Med Chem 162: 18-31 (2019) Universidad de Le£n 2D 3D TSV
30407821 21 Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA).EBI J Med Chem 61: 11021-11036 (2018) Novartis Institutes for BioMedical Research 2D 3D TSV
30407816 5 Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).EBI J Med Chem 61: 10929-10934 (2018) Goethe-University Frankfurt 2D 3D TSV
30406661 5 First Report of Plant-Derived ?-Sitosterol with Antithrombotic, in Vivo Anticoagulant, and Thrombus-Preventing Activities in a Mouse Model.EBI J Nat Prod 81: 2521-2530 (2018) Institute of Medicinal and Aromatic Plants 2D 3D TSV
30404719 48 4-tert-Pentylphenoxyalkyl derivatives - Histamine HEBI Bioorg Med Chem Lett 28: 3596-3600 (2018) Jagiellonian University Medical College 2D 3D TSV
30403487 21 Fibroblast Growth Factor Receptor 4 (FGFR4) Selective Inhibitors as Hepatocellular Carcinoma Therapy: Advances and Prospects.EBI J Med Chem 62: 2905-2915 (2019) Jinan University 2D 3D TSV
30403486 35 Potent Antiglioblastoma Agents by Hybridizing the Onium-Alkyloxy-Stilbene Based Structures of an ?7-nAChR, ?9-nAChR Antagonist and of a Pro-Oxidant Mitocan.EBI J Med Chem 61: 10531-10544 (2018) Universit£ degli Studi di Milano 2D 3D TSV
30403352 171 Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.EBI J Med Chem 61: 10767-10792 (2018) The University of Manchester 2D 3D TSV
30399314 532 Design of YEBI J Med Chem 61: 10519-10530 (2018) TBA 2D 3D TSV
30396105 34 Novel tyrosyl-DNA phosphodiesterase 1 inhibitors enhance the therapeutic impact of topote?an on inávivo tumor models.EBI Eur J Med Chem 161: 581-593 (2019) Siberian Branch of the Russian Academy of Sciences 2D 3D TSV
30396033 33 Medicinal chemistry of vicinal diaryl scaffold: A mini review.EBI Eur J Med Chem 162: 1-17 (2019) The M.S University of Baroda 2D 3D TSV
30395713 7 Structural Basis of Sirtuin 6 Inhibition by the Hydroxamate Trichostatin A: Implications for Protein Deacylase Drug Development.EBI J Med Chem 61: 10922-10928 (2018) University of Bayreuth 2D 3D TSV
30395477 26 Receptor-Ligand Interaction Measured by Inductively Coupled Plasma Mass Spectrometry and Selenium Labeling.EBI J Med Chem 61: 10173-10184 (2018) University of Montpellier 2D 3D TSV
30392954 57 Design and optimization of 2,3-dihydrobenzo[b][1,4]dioxine propanoic acids as novel GPR40 agonists with improved pharmacokinetic and safety profiles.EBI Bioorg Med Chem 26: 5780-5791 (2018) Chinese Academy of Sciences 2D 3D TSV
30392952 49 Design, synthesis and biological evaluation of 5-(2-amino-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one derivatives as potent ?EBI Bioorg Med Chem 27: 2306-2314 (2019) Shenyang Pharmaceutical University 2D 3D TSV
30392779 88 Synthesis and SAR studies of novel benzodiazepinedione-based inhibitors of Clostridium difficile (C. difficile) toxin B (TcdB).EBI Bioorg Med Chem Lett 28: 3601-3605 (2018) Venenum Biodesign 2D 3D TSV
30392371 200 Hydroxybiphenylamide GroEL/ES Inhibitors Are Potent Antibacterials against Planktonic and Biofilm Forms of Staphylococcus aureus.EBI J Med Chem 61: 10651-10664 (2018) Indiana University School of Medicine 2D 3D TSV
30392349 34 Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.EBI J Med Chem 61: 10588-10601 (2018) The University of Texas M.D. Anderson Cancer Center 2D 3D TSV
30391816 43 Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.EBI Eur J Med Chem 161: 543-558 (2019) Zhejiang University 2D 3D TSV
30390441 67 Investigation of the molecular characteristics of bisindole inhibitors as HIV-1 glycoprotein-41 fusion inhibitors.EBI Eur J Med Chem 161: 533-542 (2019) Touro University-California 2D 3D TSV
30390440 12 Non-chelating p-phenylidene-linked bis-imidazoline analogs of known influenza virus endonuclease inhibitors: Synthesis and anti-influenza activity.EBI Eur J Med Chem 161: 526-532 (2019) Saint Petersburg State University 2D 3D TSV
30390439 51 Synthesis and biological evaluation of quinazoline derivatives - A SAR study of novel inhibitors of ABCG2.EBI Eur J Med Chem 161: 506-525 (2019) University of Bonn 2D 3D TSV
30389409 33 Synthetic thiosemicarbazones as a new class of Mycobacterium tuberculosis protein tyrosine phosphatase A inhibitors.EBI Bioorg Med Chem 26: 5742-5750 (2018) Universidade Federal de Santa Catarina 2D 3D TSV
30389408 30 Triazole-linked transition state analogs as selective inhibitors against V. cholerae sialidase.EBI Bioorg Med Chem 26: 5751-5757 (2018) University of California-Davis 2D 3D TSV
30389294 112 Design and evaluation of novel tetracyclic benzofurans as palm site allosteric inhibitors of HCV NS5B polymerase.EBI Bioorg Med Chem Lett 29: (2019) Merck & Co. 2D 3D TSV
30389290 146 Analogs of penfluridol as chemotherapeutic agents with reduced central nervous system activity.EBI Bioorg Med Chem Lett 28: 3652-3657 (2018) Texas Tech University Health Sciences Center 2D 3D TSV
30389289 26 Optimization of substituted cinnamic acyl sulfonamide derivatives as tubulin polymerization inhibitors with anticancer activity.EBI Bioorg Med Chem Lett 28: 3634-3638 (2018) Second Military Medical University 2D 3D TSV
30388464 100 Computer-aided design, synthesis and biological characterization of novel inhibitors for PKMYT1.EBI Eur J Med Chem 161: 479-492 (2019) Martin-Luther-University Halle-Wittenberg 2D 3D TSV
30388368 41 Overcoming Time-Dependent Inhibition (TDI) of Cytochrome P450 3A4 (CYP3A4) Resulting from Bioactivation of a Fluoropyrimidine Moiety.EBI J Med Chem 61: 10700-10708 (2018) TBA 2D 3D TSV
30388007 6 Total Synthesis of Xanthoangelol B and Its Various Fragments: Toward Inhibition of Virulence Factor Production of Staphylococcus aureus.EBI J Med Chem 61: 10473-10487 (2018) University of Southampton 2D 3D TSV
30385227 22 Design, synthesis, and biological evaluation of histone deacetylase inhibitors possessing glutathione peroxidase-like and antioxidant activities against Alzheimer's disease.EBI Bioorg Med Chem 26: 5718-5729 (2018) Sun Yat-sen University 2D 3D TSV
30385225 39 1H-pyrrolo[2,3-b]pyridine: A new scaffold for human neutrophil elastase (HNE) inhibitors.EBI Bioorg Med Chem 26: 5583-5595 (2018) University of Florence 2D 3D TSV
30385162 1 6'-Fluoro-3-deazaneplanocin: Synthesis and antiviral properties, including Ebola.EBI Bioorg Med Chem Lett 28: 3674-3675 (2018) Auburn University 2D 3D TSV
30385161 20 Design and synthesis of histamine HEBI Bioorg Med Chem Lett 28: 3630-3633 (2018) Hokkaido University 2D 3D TSV
30385160 10 Decreasing the CYP2D6 contribution to metabolism of a CK1? inhibitor.EBI Bioorg Med Chem Lett 28: 3681-3684 (2018) Sanofi US 2D 3D TSV
30384606 137 Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design.EBI J Med Chem 61: 11074-11100 (2018) AbbVie Bioresearch Center 2D 3D TSV
30384048 365 ASR352, A potent anticancer agent: Synthesis, preliminary SAR, and biological activities against colorectal cancer bulk, 5-fluorouracil/oxaliplatin resistant and stem cells.EBI Eur J Med Chem 161: 456-467 (2019) University of Florida 2D 3D TSV
30384047 16 Synthesis and biological evaluation of 3-aryl-quinolin derivatives as anti-breast cancer agents targeting ER? and VEGFR-2.EBI Eur J Med Chem 161: 445-455 (2019) China Pharmaceutical University 2D 3D TSV
30384046 47 1,2,3,4-Tetrahydroisoquinoline/2H-chromen-2-one conjugates as nanomolar P-glycoprotein inhibitors: Molecular determinants for affinity and selectivity over multidrug resistance associated protein 1.EBI Eur J Med Chem 161: 433-444 (2019) Universit£ Degli Studi di Bari "Aldo Moro" 2D 3D TSV
30384044 4 Design, synthesis and antitubercular activity of 4-alkoxy-triazoloquinolones able to inhibit the M.átuberculosis DNA gyrase.EBI Eur J Med Chem 161: 399-415 (2019) University of Sassari 2D 3D TSV
30384042 13 Synthesis and biological evaluation of novel H6 analogues as drug resistance reversal agents.EBI Eur J Med Chem 161: 364-377 (2019) Key Laboratory of Molecular Pharmacology and Drug Evaluation (Yantai University) 2D 3D TSV
30384041 18 Discovery of a subnanomolar and selective spirocyclic agonist of the glucocorticoid receptor.EBI Eur J Med Chem 161: 354-363 (2019) European Institute of Chemistry and Biology (IECB) 2D 3D TSV
30383374 20 Pyridinium Oximes with Ortho-Positioned Chlorine Moiety Exhibit Improved Physicochemical Properties and Efficient Reactivation of Human Acetylcholinesterase Inhibited by Several Nerve Agents.EBI J Med Chem 61: 10753-10766 (2018) Institute for Medical Research and Occupational Health 2D 3D TSV
30383372 190 Synthesis and Biological Evaluation of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives As Potential Multireceptor Atypical Antipsychotics.EBI J Med Chem 61: 10017-10039 (2018) Huazhong University of Science and Technology 2D 3D TSV
30380865 19 Neolymphostin A Is a Covalent Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitor That Employs an Unusual Electrophilic Vinylogous Ester.EBI J Med Chem 61: 10463-10472 (2018) University of California San Diego 2D 3D TSV
30380863 196 Required Immunoproteasome Subunit Inhibition Profile for Anti-Inflammatory Efficacy and Clinical Candidate KZR-616 ((2 S,3 R)- N-(( S)-3-(Cyclopent-1-en-1-yl)-1-(( R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-hydroxy-3-(4-methoxyphenyl)-2-(( S)-2-(2-morpholinoacetamido)propanamido)propenamide).EBI J Med Chem 61: 11127-11143 (2018) Kezar Life Sciences 2D 3D TSV
30376325 50 Novel Allosteric Ligands of ?-Aminobutyric Acid Transporter 1 (GAT1) by MS Based Screening of Pseudostatic Hydrazone Libraries.EBI J Med Chem 61: 10310-10332 (2018) Ludwig-Maximilians-Universit£t M£nchen 2D 3D TSV
30372620 8 Molecular Basis for Multiple Omapatrilat Binding Sites within the ACE C-Domain: Implications for Drug Design.EBI J Med Chem 61: 10141-10154 (2018) University of Bath 2D 3D TSV
30368131 46 Optimization of a fragment linking hit toward Dengue and Zika virus NS5 methyltransferases inhibitors.EBI Eur J Med Chem 161: 323-333 (2019) CNRS UMR7258 2D 3D TSV
30366787 7 Design, synthesis, and effects of novel phenylpyrimidines as glucagon receptor antagonists.EBI Bioorg Med Chem 26: 5701-5710 (2018) Gachon University 2D 3D TSV
30366617 42 Discovery of new potent protein arginine methyltransferase 5 (PRMT5) inhibitors by assembly of key pharmacophores from known inhibitors.EBI Bioorg Med Chem Lett 28: 3693-3699 (2018) University of Jinan 2D 3D TSV
30366255 81 Investigating alkyl nitrates as nitric oxide releasing precursors of multitarget acetylcholinesterase-monoamine oxidase B inhibitors.EBI Eur J Med Chem 161: 292-309 (2019) Universit£ degli Studi di Bari "Aldo Moro" 2D 3D TSV
30366254 49 Identification of novel quinazoline derivatives as potent antiplasmodial agents.EBI Eur J Med Chem 161: 277-291 (2019) Universit£ de Lille 2D 3D TSV
30366253 11 Naphthalene, a versatile platform in medicinal chemistry: Sky-high perspective.EBI Eur J Med Chem 161: 252-276 (2019) Indian Institute of Technology (BHU) 2D 3D TSV
30365892 22 Discovery of the First-in-Class Dual Histone Deacetylase-Proteasome Inhibitor.EBI J Med Chem 61: 10299-10309 (2018) Heinrich Heine University D£sseldorf 2D 3D TSV
30365885 39 Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant.EBI J Med Chem 61: 9976-9999 (2018) Shandong University 2D 3D TSV
30365311 26 4-Iminooxazolidin-2-one as a Bioisostere of the Cyanohydrin Moiety: Inhibitors of Enterovirus 71 3C Protease.EBI J Med Chem 61: 10333-10339 (2018) Nankai University 2D 3D TSV
30365309 4 Structural Basis for ( S)-3,4-Dicarboxyphenylglycine (DCPG) As a Potent and Subtype Selective Agonist of the mGluEBI J Med Chem 61: 10040-10052 (2018) TBA 2D 3D TSV
30362739 2 Stereoselective Synthesis of the Isomers of Notoincisol A: Assigment of the Absolute Configuration of this Natural Product and Biological Evaluation.EBI J Nat Prod 81: 2419-2428 (2018) Vienna University of Technology 2D 3D TSV
30360953 8 Resveratrol-maltol hybrids as multi-target-directed agents for Alzheimer's disease.EBI Bioorg Med Chem 26: 5759-5765 (2018) Zhejiang University 2D 3D TSV
30359820 59 Synthesis of novel 2-(1-adamantanylcarboxamido)thiophene derivatives. Selective cannabinoid type 2 (CB2) receptor agonists as potential agents for the treatment of skin inflammatory disease.EBI Eur J Med Chem 161: 239-251 (2019) Universit£ degli Studi di Siena 2D 3D TSV
30359818 2 Quantitative and systems pharmacology 4. Network-based analysis of drug pleiotropy on coronary artery disease.EBI Eur J Med Chem 161: 192-204 (2019) Guangzhou University of Chinese Medicine 2D 3D TSV
30359003 104 Discovery and Preclinical Characterization of 5-[4,6-Bis({3-oxa-8-azabicyclo[3.2.1]octan-8-yl})-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (PQR620), a Highly Potent and Selective mTORC1/2 Inhibitor for Cancer and Neurological Disorders.EBI J Med Chem 61: 10084-10105 (2018) University of Basel 2D 3D TSV
30358997 62 Design, Synthesis, Molecular Dynamics Simulation, and Functional Evaluation of a Novel Series of 26RFa Peptide Analogues Containing a Mono- or Polyalkyl Guanidino Arginine Derivative.EBI J Med Chem 61: 10185-10197 (2018) Normandy University 2D 3D TSV
30354121 15 Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.EBI J Med Chem 61: 9722-9737 (2018) Purdue University 2D 3D TSV
30354105 3 NMR-Based Investigation of Hydrogen Bonding in a Dihydroanthracen-1(4 H)one from Rubia philippinensis and Its Soluble Epoxide Hydrolase Inhibitory Potential.EBI J Nat Prod 81: 2429-2435 (2018) Yale University 2D 3D TSV
30351934 24 Discovery of Novel Flavonoid Dimers To Reverse Multidrug Resistance Protein 1 (MRP1, ABCC1) Mediated Drug Resistance in Cancers Using a High Throughput Platform with "Click Chemistry".EBI J Med Chem 61: 9931-9951 (2018) Hong Kong Polytechnic University 2D 3D TSV
30351933 21 Development of Dihydrodibenzooxepine Peroxisome Proliferator-Activated Receptor (PPAR) Gamma Ligands of a Novel Binding Mode as Anticancer Agents: Effective Mimicry of Chiral Structures by Olefinic E/ Z-Isomers.EBI J Med Chem 61: 10067-10083 (2018) Fuji Research Park, R&D Division 2D 3D TSV
30351923 12 Potent, Irreversible Inhibition of Human Carboxylesterases by Tanshinone Anhydrides Isolated from Salvia miltiorrhiza ("Danshen").EBI J Nat Prod 81: 2410-2418 (2018) St. Jude Children's Research Hospital 2D 3D TSV
30351003 21 Biodegradable Amphipathic Peptide Hydrogels as Extended-Release System for Opioid Peptides.EBI J Med Chem 61: 9784-9789 (2018) Vrije Universiteit Brussel 2D 3D TSV
30351001 16 Discovery of a Potent Grp94 Selective Inhibitor with Anti-Inflammatory Efficacy in a Mouse Model of Ulcerative Colitis.EBI J Med Chem 61: 9513-9533 (2018) China Pharmaceutical University 2D 3D TSV
30351000 119 Discovery of a Novel Inhaled PI3K? Inhibitor for the Treatment of Respiratory Diseases.EBI J Med Chem 61: 9551-9567 (2018) TBA 2D 3D TSV
30350997 111 Synthesis, Receptor Affinity, and Antiallodynic Activity of Spirocyclic ? Receptor Ligands with Exocyclic Amino Moiety.EBI J Med Chem 61: 9666-9690 (2018) Universit£t M£nster 2D 3D TSV
30350996 46 Triterpenoid Hydroxamates as HIF Prolyl Hydrolase Inhibitors.EBI J Nat Prod 81: 2235-2243 (2018) Universit£ del Piemonte Orientale 2D 3D TSV
30350962 102 Discovery of Novel Central Nervous System Penetrant Metabotropic Glutamate Receptor Subtype 2 (mGluEBI J Med Chem 62: 378-384 (2019) Vanderbilt University School of Medicine 2D 3D TSV
30348490 28 Discovery and synthesis of tetrahydropyrimidinedione-4-carboxamides as endothelial lipase inhibitors.EBI Bioorg Med Chem Lett 28: 3721-3725 (2018) Bristol-Myers Squibb 2D 3D TSV
30347330 2 Synthesis of cinnamic amide derivatives and their anti-melanogenic effect in ?-MSH-stimulated B16F10 melanoma cells.EBI Eur J Med Chem 161: 78-92 (2019) Pusan National University 2D 3D TSV
30347329 84 Synthesis, biological evaluation, and molecular modeling of 11H-indeno[1,2-b]quinoxalin-11-one derivatives and tryptanthrin-6-oxime as c-Jun N-terminal kinase inhibitors.EBI Eur J Med Chem 161: 179-191 (2019) Montana State University 2D 3D TSV
30347328 15 Synthetic small molecules as anti-biofilm agents in the struggle against antibiotic resistance.EBI Eur J Med Chem 161: 154-178 (2019) Universit£ degli Studi di Palermo 2D 3D TSV
30347326 5 Design, synthesis, and discovery of ocotillol-type amide derivatives as orally available modulators of P-glycoprotein-mediated multidrug resistance.EBI Eur J Med Chem 161: 118-130 (2019) Universities of Shandong 2D 3D TSV
30347323 44 Synthesis and biological evaluation of novel Ani9 derivatives as potent and selective ANO1 inhibitors.EBI Eur J Med Chem 160: 245-255 (2018) Yonsei University 2D 3D TSV
30347159 7 Pyrtriazoles, a Novel Class of Store-Operated Calcium Entry Modulators: Discovery, Biological Profiling, and in Vivo Proof-of-Concept Efficacy in Acute Pancreatitis.EBI J Med Chem 61: 9756-9783 (2018) Universit£ del Piemonte Orientale 2D 3D TSV
30347155 155 Highly Selective MERTK Inhibitors Achieved by a Single Methyl Group.EBI J Med Chem 61: 10242-10254 (2018) UNC Eshelman School of Pharmacy 2D 3D TSV
30347148 26 Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.EBI J Med Chem 61: 10000-10016 (2018) Universit£ de Strasbourg 2D 3D TSV
30346772 124 Discovery and Characterization of AZD6738, a Potent Inhibitor of Ataxia Telangiectasia Mutated and Rad3 Related (ATR) Kinase with Application as an Anticancer Agent.EBI J Med Chem 61: 9889-9907 (2018) AstraZeneca 2D 3D TSV
30346167 71 Discovery of Tarantula Venom-Derived NaEBI J Med Chem 61: 9500-9512 (2018) Amgen Inc. 2D 3D TSV
30344916 5 Development of Hybrid Phospholipid Mimics as Effective Agonists for Liver Receptor Homologue-1.EBI ACS Med Chem Lett 9: 1051-1056 (2018) Emory University 2D 3D TSV
30344915 45 Tuning the Dual Inhibition of Carbonic Anhydrase and Cyclooxygenase by Dihydrothiazole Benzensulfonamides.EBI ACS Med Chem Lett 9: 1045-1050 (2018) University of Cagliari 2D 3D TSV
30344914 37 Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel.EBI ACS Med Chem Lett 9: 1039-1044 (2018) GlaxoSmithKline 2D 3D TSV
30344913 24 Famotidine, an Antiulcer Agent, Strongly Inhibits EBI ACS Med Chem Lett 9: 1035-1038 (2018) University of Florence 2D 3D TSV
30344910 20 Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor-Ligand Interactions.EBI ACS Med Chem Lett 9: 1019-1024 (2018) National Institute of Biological Sciences 2D 3D TSV
30344909 5 Synthesis and Biological Evaluation of an Indazole-Based Selective Protein Arginine Deiminase 4 (PAD4) Inhibitor.EBI ACS Med Chem Lett 9: 1013-1018 (2018) Yale University 2D 3D TSV
30344908 27 Synthesis and Evaluation of Aryl Quinolines as HIV-1 Integrase Multimerization Inhibitors.EBI ACS Med Chem Lett 9: 1007-1012 (2018) University of Southern Mississippi 2D 3D TSV
30344905 40 New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol Motif.EBI ACS Med Chem Lett 9: 990-995 (2018) City University of New York 2D 3D TSV
30344900 36 NLRP3 Modulators for the Treatment of Autoinflammatory Disorders.EBI ACS Med Chem Lett 9: 965-966 (2018) Usona Institute 2D 3D TSV
30344897 2 Decision Making in Medicinal Chemistry: The Power of Our Intuition.EBI ACS Med Chem Lett 9: 956-958 (2018) Gomez Consulting 2D 3D TSV
30344002 33 Monosaccharide inhibitors targeting carbohydrate esterase family 4 de-N-acetylases.EBI Bioorg Med Chem 26: 5631-5643 (2018) University of Toronto 2D 3D TSV
30344001 10 Genetically-encoded fragment-based discovery of glycopeptide ligands for DC-SIGN.EBI Bioorg Med Chem 26: 5368-5377 (2018) University of Alberta 2D 3D TSV
30343954 16 Synthesis of aminopyrazole analogs and their evaluation as CDK inhibitors for cancer therapy.EBI Bioorg Med Chem Lett 28: 3736-3740 (2018) Eppley Institute for Research in Cancer and Allied Diseases 2D 3D TSV
30343953 27 Synthesis, nitric oxide release, and dipeptidyl peptidase-4 inhibition of sitagliptin derivatives as new multifunctional antidiabetic agents.EBI Bioorg Med Chem Lett 28: 3731-3735 (2018) Xi'an Jiaotong University 2D 3D TSV
30343191 5 Quinoline and quinolone dimers and their biological activities: An overview.EBI Eur J Med Chem 161: 101-117 (2019) Zhejiang Ocean University 2D 3D TSV
30342958 56 Dihydropyrazothiazole derivatives as potential MMP-2/MMP-8 inhibitors for cancer therapy.EBI Bioorg Med Chem Lett 28: 3816-3821 (2018) Nanjing Agricultural University 2D 3D TSV
30342956 44 An investigation on 4-thiazolidinone derivatives as dual inhibitors of aldose reductase and protein tyrosine phosphatase 1B, in the search for potential agents for the treatment of type 2 diabetes mellitus and its complications.EBI Bioorg Med Chem Lett 28: 3712-3720 (2018) University of Messina 2D 3D TSV
30342424 6 Tau Tubulin Kinase 1 (TTBK1), a new player in the fight against neurodegenerative diseases.EBI Eur J Med Chem 161: 39-47 (2019) Centro de Investigaciones Biol�gicas-CSIC 2D 3D TSV
30342423 2 Development of 2-amino-4-phenylthiazole analogues to disrupt myeloid differentiation factor 88 and prevent inflammatory responses in acute lung injury.EBI Eur J Med Chem 161: 22-38 (2019) Wenzhou Medical University 2D 3D TSV
30342362 6 Novel 5-(quinuclidin-3-ylmethyl)-1,2,4-oxadiazoles to investigate the activation of the ?7 nicotinic acetylcholine receptor subtype: Synthesis and electrophysiological evaluation.EBI Eur J Med Chem 160: 207-228 (2018) University of Milan 2D 3D TSV
30340901 22 Design, synthesis, cholinesterase inhibition and molecular modelling study of novel tacrine hybrids with carbohydrate derivatives.EBI Bioorg Med Chem 26: 5566-5577 (2018) Universidade Federal do Rio Grande do Sul 2D 3D TSV
30340900 37 Design, synthesis, and biological evaluation of novel aminopyrimidinylisoindolines as AXL kinase inhibitors.EBI Bioorg Med Chem Lett 28: 3761-3765 (2018) Korea University 2D 3D TSV
30340898 11 Semisynthesis of ent-norstrobane diterpenoids as potential inhibitor for factor Xa.EBI Bioorg Med Chem Lett 28: 3813-3815 (2018) Guangdong-Macau Traditional Chinese Medicine Technology Industrial Park Development Co., Ltd. 2D 3D TSV
30340897 1 Synthesis, in vitro and in vivo evaluation of 2-aryl-4H-chromene and 3-aryl-1H-benzo[f]chromene derivatives as novel ?-glucosidase inhibitors.EBI Bioorg Med Chem Lett 29: 119-123 (2019) Volgograd State Medical University 2D 3D TSV
30340896 42 Discovery of 5-(2-chloro-4'-(1H-imidazol-1-yl)-[1,1'-biphenyl]-4-yl)-1H-tetrazole as potent and orally efficacious S-nitrosoglutathione reductase (GSNOR) inhibitors for the potential treatment of COPD.EBI Bioorg Med Chem Lett 28: 3766-3773 (2018) Glenmark Pharmaceuticals Limited 2D 3D TSV
30340141 64 Tetrazolylpropan-2-ones as inhibitors of fatty acid amide hydrolase: Studies on structure-activity relationships and metabolic stability.EBI Eur J Med Chem 160: 183-192 (2018) University of M£nster 2D 3D TSV
30340140 12 Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.EBI Eur J Med Chem 160: 171-182 (2018) Purdue University 2D 3D TSV
30339388 53 Discovery of Benzoazepinequinoline (BAQ) Derivatives as Novel, Potent, Orally Bioavailable Respiratory Syncytial Virus Fusion Inhibitors.EBI J Med Chem 61: 10228-10241 (2018) Roche Pharma Research and Early Development 2D 3D TSV
30339387 114 6-Benzhydryl-4-amino-quinolin-2-ones as Potent Cannabinoid Type 1 (CBEBI J Med Chem 61: 10276-10298 (2018) Janssen Research & Development 2D 3D TSV
30339381 32 Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.EBI J Med Chem 61: 10155-10172 (2018) Novartis Institutes for Biomedical Research 2D 3D TSV
30339371 76 Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.EBI J Med Chem 61: 10545-10557 (2018) Umea University 2D 3D TSV
30337231 47 Discovery and optimization of a novel series of pyrazolyltetrahydropyran N-type calcium channel (CaEBI Bioorg Med Chem Lett 28: 3780-3783 (2018) Janssen Research & Development, L.L.C. 2D 3D TSV
30336450 6 Identification of novel benzothiopyranone compounds against Mycobacterium tuberculosis through scaffold morphing from benzothiazinones.EBI Eur J Med Chem 160: 157-170 (2018) Peking Union Medical College and Chinese Academy of Medical Sciences 2D 3D TSV
30336025 4 Bioactive Pentacyclic Triterpenes from the Root Bark Extract of Myrianthus arboreus, a Species Used Traditionally to Treat Type-2 Diabetes.EBI J Nat Prod 81: 2169-2176 (2018) Universit£ Laval 2D 3D TSV
30336023 14 Discovery, Synthesis, and Evaluation of Oxynitidine Derivatives as Dual Inhibitors of DNA Topoisomerase IB (TOP1) and Tyrosyl-DNA Phosphodiesterase 1 (TDP1), and Potential Antitumor Agents.EBI J Med Chem 61: 9908-9930 (2018) Sun Yat-sen University 2D 3D TSV
30335378 25 Discovery of Pyrrolidine Sulfonamides as Selective and Orally Bioavailable Antagonists of Transient Receptor Potential Vanilloid-4 (TRPV4).EBI J Med Chem 61: 9738-9755 (2018) TBA 2D 3D TSV
30327146 29 Novel KEBI Bioorg Med Chem Lett 28: 3793-3797 (2018) GlaxoSmithKline 2D 3D TSV
30326371 3 Computer-aided drug discovery of Myc-Max inhibitors as potential therapeutics for prostate cancer.EBI Eur J Med Chem 160: 108-119 (2018) University of British Columbia 2D 3D TSV
30322754 48 Antifungal benzo[b]thiophene 1,1-dioxide IMPDH inhibitors exhibit pan-assay interference (PAINS) profiles.EBI Bioorg Med Chem 26: 5408-5419 (2018) The University of Queensland 2D 3D TSV
30321802 48 Tryptophan 2,3-dioxygenase inhibitory activities of tryptanthrin derivatives.EBI Eur J Med Chem 160: 133-145 (2018) Fudan University 2D 3D TSV
30318436 6 Design and synthesis of a novel series of non-nucleoside HIV-1 inhibitors bearing pyrimidine and N-substituted aromatic piperazine.EBI Bioorg Med Chem Lett 28: 3491-3495 (2018) Fudan University 2D 3D TSV
30317026 23 Discovery of (E)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)propanamide (CHMFL-ABL-121) as a highly potent ABL kinase inhibitor capable of overcoming a variety of ABL mutants including T315I for chronic myeloid leukemia.EBI Eur J Med Chem 160: 61-81 (2018) Chinese Academy of Sciences 2D 3D TSV
30317024 34 Discovery, cocrystallization and biological evaluation of novel piperidine derivatives as high affinity Ls-AChBP ligands possessing ?7 nAChR activities.EBI Eur J Med Chem 160: 37-48 (2018) Fudan University 2D 3D TSV
30314880 1 Design of novel lipidated peptidomimetic conjugates for targeting EGFR heterodimerization in HER2?+?cancer.EBI Bioorg Med Chem Lett 28: 3506-3513 (2018) University of Louisiana at Monroe 2D 3D TSV
30309671 12 Design, synthesis, biological evaluation and cellular imaging of imidazo[4,5-b]pyridine derivatives as potent and selective TAM inhibitors.EBI Bioorg Med Chem 26: 5510-5530 (2018) PSL Research University 2D 3D TSV
30308411 1 Discovery of traditional Chinese medicine monomers and theirásynthetic intermediates, analogs or derivatives for battling P-gp-mediated multi-drug resistance.EBI Eur J Med Chem 159: 381-392 (2018) Anhui University of Chinese Medicine 2D 3D TSV
30301676 91 Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (ROR?t) inhibitor, S18-000003.EBI Bioorg Med Chem Lett 28: 3549-3553 (2018) Shionogi & Co., Ltd. 2D 3D TSV
30301675 5 Identification of inhibitors of the E. coli chaperone SurA using in silico and in vitro techniques.EBI Bioorg Med Chem Lett 28: 3540-3548 (2018) Oberlin College 2D 3D TSV
30300845 43 1-(2-Hydroxybenzoyl)-thiosemicarbazides are promising antimicrobial agents targeting d-alanine-d-alanine ligase in bacterio.EBI Eur J Med Chem 159: 324-338 (2018) Universit£ Catholique de Louvain (UCLouvain) 2D 3D TSV
30297284 35 Discovery of a potent, low-absorbable sodium-dependent glucose cotransporter 1 (SGLT1) inhibitor (TP0438836) for the treatment of type 2 diabetes.EBI Bioorg Med Chem Lett 28: 3534-3539 (2018) Taisho Pharmaceutical Co., Ltd. 2D 3D TSV
30297283 6 Identification of steroidal derivatives inhibiting the transformations of allopregnanolone and estradiol by 17?-hydroxysteroid dehydrogenase type 10.EBI Bioorg Med Chem Lett 28: 3554-3559 (2018) Laval University 2D 3D TSV
30297120 3 Chemistry-driven glycoscience.EBI Bioorg Med Chem 26: 5229-5238 (2018) Massachusetts Institute of Technology 2D 3D TSV
30297119 24 Discovery and biological evaluation of thiobarbituric derivatives as potent p300/CBP inhibitors.EBI Bioorg Med Chem 26: 5397-5407 (2018) Chinese Academy of Sciences 2D 3D TSV
30296687 34 Hybrid compounds from chalcone and 1,2-benzothiazine pharmacophores as selective inhibitors of alkaline phosphatase isozymes.EBI Eur J Med Chem 159: 282-291 (2018) University of Auckland 2D 3D TSV
30296685 86 Design, synthesis, and biological evaluation of novel pan agonists of FFA1, PPAR? and PPAR?.EBI Eur J Med Chem 159: 267-276 (2018) Guangdong Pharmaceutical University 2D 3D TSV
30295487 18 Ligand-Based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects.EBI J Med Chem 62: 2218-2244 (2019) Lavis 2D 3D TSV
30295477 9 Nitro-Group-Containing Drugs.EBI J Med Chem 62: 2851-2893 (2019) Taipei Medical University 2D 3D TSV
30293797 45 Design, synthesis, and systematic evaluation of 4-arylpiperazine- and 4-benzylpiperidine napthyl ethers as inhibitors of monoamine neurotransmitters reuptake.EBI Bioorg Med Chem 26: 5538-5546 (2018) Chonnam National University 2D 3D TSV
30293796 34 Discovery and anti-inflammatory evaluation of benzothiazepinones (BTZs) as novel non-ATP competitive inhibitors of glycogen synthase kinase-3? (GSK-3?).EBI Bioorg Med Chem 26: 5479-5493 (2018) Fudan University 2D 3D TSV
30293795 6 Synthesis, in vitro and in vivo biological evaluation, COX-1/2 inhibition and molecular docking study of indole-N-acylhydrazone derivatives.EBI Bioorg Med Chem 26: 5388-5396 (2018) Universidade Federal de Pernambuco (UFPE) 2D 3D TSV
30292897 28 Synthesis and structure-activity relationship study of arylsulfonamides as novel potent H5N1 inhibitors.EBI Eur J Med Chem 159: 206-216 (2018) Wuhan University 2D 3D TSV
30292896 62 Activity-guided development of potent and selective toll-like receptor 9 antagonists.EBI Eur J Med Chem 159: 187-205 (2018) CSIR-Indian Institute of Chemical Biology 2D 3D TSV
30290988 31 Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.EBI Bioorg Med Chem Lett 28: 3419-3424 (2018) EMD Serono Research & Development Institute, Inc. 2D 3D TSV
30290280 3 Synthesis, molecular docking and inhibition studies of novel 3-N-aryl substituted-2-heteroarylchromones targeting microtubule affinity regulating kinase 4 inhibitors.EBI Eur J Med Chem 159: 166-177 (2018) Indian Institute of Technology Roorkee 2D 3D TSV
30289721 26 Design, Synthesis, and Pharmacological Evaluation of Novel ?2/3 Subunit-Selective ?-Aminobutyric Acid Type A (GABAEBI J Med Chem 62: 317-341 (2019) University of Vienna 2D 3D TSV
30289716 109 Design and Activity of Specific Hypoxia-Inducible Factor-2? (HIF-2?) Inhibitors for the Treatment of Clear Cell Renal Cell Carcinoma: Discovery of Clinical Candidate ( S)-3-((2,2-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1 H-inden-4-yl)oxy)-5-fluorobenzonitrile (PT2385).EBI J Med Chem 61: 9691-9721 (2018) Peloton Therapeutics, Inc. 2D 3D TSV
30289713 1 Structurally Diverse Sesquiterpenoids from the Endangered Ornamental Plant Michelia shiluensis.EBI J Nat Prod 81: 2195-2204 (2018) Chinese Academy of Sciences 2D 3D TSV
30289257 177 GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like.EBI J Med Chem 61: 9301-9315 (2018) Genentech Inc. 2D 3D TSV
30286292 3 Discovery of RG7834: The First-in-Class Selective and Orally Available Small Molecule Hepatitis B Virus Expression Inhibitor with Novel Mechanism of Action.EBI J Med Chem 61: 10619-10634 (2018) TBA 2D 3D TSV
30281308 26 Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.EBI J Med Chem 61: 9347-9359 (2018) Czech Academy of Sciences 2D 3D TSV
30279044 16 Synthesis and evaluation of 2-substituted 4(3H)-quinazolinone thioether derivatives as monoamine oxidase inhibitors.EBI Bioorg Med Chem 26: 5531-5537 (2018) North-West University 2D 3D TSV
30278333 40 Development of high potent and selective Bcl-2 inhibitors bearing the structural elements of natural product artemisinin.EBI Eur J Med Chem 159: 149-165 (2018) Shanghai Institute of Materia Medica (SIMM) 2D 3D TSV
30274941 36 A novel 2,4-diaminopyrimidine derivative as selective inhibitor of protein kinase C theta prevents allograft rejection in a rat heart transplant model.EBI Bioorg Med Chem 26: 5499-5509 (2018) Astellas Pharma Inc. 2D 3D TSV
30272964 57 Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase.EBI J Med Chem 61: 9647-9665 (2018) Lieber Institute for Brain Development 2D 3D TSV
30270003 13 4-epi-Isofagomine derivatives as pharmacological chaperones for the treatment of lysosomal diseases linked to ?-galactosidase mutations: Improved synthesis and biological investigations.EBI Bioorg Med Chem 26: 5462-5469 (2018) Universit£ d'Orl£ans & CNRS 2D 3D TSV
30270002 108 Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK? for the treatment of obesity.EBI Bioorg Med Chem 26: 5443-5461 (2018) University of Michigan 2D 3D TSV
30268822 43 A phenotypic approach to the discovery of compounds that promote non-amyloidogenic processing of the amyloid precursor protein: Toward a new profile of indirect ?-secretase inhibitors.EBI Eur J Med Chem 159: 104-125 (2018) Universit£ de Lille 2D 3D TSV
30268702 66 Discovery and lead identification of quinazoline-based BRD4 inhibitors.EBI Bioorg Med Chem Lett 28: 3483-3488 (2018) National Institutes of Health 2D 3D TSV
30268701 25 Design, synthesis and biological evaluation of (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-aryltetrahydro-2H-pyran-3,4-diols as potent and orally active SGLT dual inhibitors.EBI Bioorg Med Chem Lett 28: 3446-3453 (2018) Janssen Research & Development, L.L.C. 2D 3D TSV
30266543 8 Design, synthesis, and evaluation of carboxyl-modified oseltamivir derivatives with improved lipophilicity as neuraminidase inhibitors.EBI Bioorg Med Chem Lett 28: 3477-3482 (2018) Shenyang Pharmaceutical University 2D 3D TSV
30266542 4 Clickable photoaffinity ligands for the human serotonin transporter based on the selective serotonin reuptake inhibitor (S)-citalopram.EBI Bioorg Med Chem Lett 28: 3431-3435 (2018) Duquesne University 2D 3D TSV
30266541 3 Dichloroacetophenones targeting at pyruvate dehydrogenase kinase 1 with improved selectivity and antiproliferative activity: Synthesis and structure-activity relationships.EBI Bioorg Med Chem Lett 28: 3441-3445 (2018) University of Macau 2D 3D TSV
30265959 29 Structural basis for potent inhibition of d-amino acid oxidase by thiophene carboxylic acids.EBI Eur J Med Chem 159: 23-34 (2018) Tokushima University 2D 3D TSV
30265958 18 Pyrrolidine nucleoside bisphosphonates as antituberculosis agents targeting hypoxanthine-guanine phosphoribosyltransferase.EBI Eur J Med Chem 159: 10-22 (2018) The University of Queensland 2D 3D TSV
30265809 1 Alkyl-guanidine Compounds as Potent Broad-Spectrum Antibacterial Agents: Chemical Library Extension and Biological Characterization.EBI J Med Chem 61: 9162-9176 (2018) University of Siena 2D 3D TSV
30265808 8 Synthesis and Antiviral Evaluation of Carbocyclic Nucleoside Analogs of Nucleoside Reverse Transcriptase Translocation Inhibitor MK-8591 (4'-Ethynyl-2-fluoro-2'-deoxyadenosine).EBI J Med Chem 61: 9218-9228 (2018) Idenix an MSD Company 2D 3D TSV
30265805 71 Rational Design, Synthesis, and Pharmacological Characterization of Novel Ghrelin Receptor Inverse Agonists as Potential Treatment against Obesity-Related Metabolic Diseases.EBI J Med Chem 61: 11039-11060 (2018) SIB Swiss Institute of Bioinformatics 2D 3D TSV
30265557 31 Development of Macrocyclic Peptides Containing Epoxyketone with Oral Availability as Proteasome Inhibitors.EBI J Med Chem 61: 9177-9204 (2018) Zhejiang University 2D 3D TSV
30262428 12 Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment.EBI Bioorg Med Chem Lett 28: 3454-3457 (2018) Universit£ degli Studi di Siena 2D 3D TSV
30261468 20 Targeting heme Oxygenase-1 with hybrid compounds to overcome Imatinib resistance in chronic myeloid leukemia cell lines.EBI Eur J Med Chem 158: 937-950 (2018) University of Catania 2D 3D TSV
30258546 56 Heterocoumarins Are Selective Carbonic Anhydrase IX and XII Inhibitors with Cytotoxic Effects against Cancer Cells Lines.EBI ACS Med Chem Lett 9: 947-951 (2018) University of Florence 2D 3D TSV
30258545 42 Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS.EBI ACS Med Chem Lett 9: 941-946 (2018) Vanderbilt University School of Medicine 2D 3D TSV
30258543 16 Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.EBI ACS Med Chem Lett 9: 929-934 (2018) University of Zurich 2D 3D TSV
30258542 36 SAR of 4-Alkoxybenzoic Acid Inhibitors of the Trypanosome Alternative Oxidase.EBI ACS Med Chem Lett 9: 923-928 (2018) Instituto de Qu£mica M£dica 2D 3D TSV
30258541 94 VU6007477, a Novel MEBI ACS Med Chem Lett 9: 917-922 (2018) Vanderbilt Univercity 2D 3D TSV
30258540 4 Deciphering Binding Interactions of IL-23R with HDX-MS: Mapping Protein and Macrocyclic Dodecapeptide Ligands.EBI ACS Med Chem Lett 9: 912-916 (2018) Centro de Investigaci£n Lilly S.A. 2D 3D TSV
30258538 4 A Series of Indole-Thiazole Derivatives Act as GPER Agonists and Inhibit Breast Cancer Cell Growth.EBI ACS Med Chem Lett 9: 901-906 (2018) Saint Louis University 2D 3D TSV
30258537 112 Peptidomimetics for Targeting Protein-Protein Interactions between DOT1L and MLL Oncofusion Proteins AF9 and ENL.EBI ACS Med Chem Lett 9: 895-900 (2018) China Pharmaceutical University 2D 3D TSV
30258535 4 Design, Synthesis, and Blood-Brain Barrier Transport Study of Pyrilamine Derivatives as Histone Deacetylase Inhibitors.EBI ACS Med Chem Lett 9: 884-888 (2018) Kansai University 2D 3D TSV
30258532 6 GPR40 Receptor Agonists for the Treatment of Type 2 Diabetes and Related Diseases.EBI ACS Med Chem Lett 9: 870-871 (2018) Therachem Research Medilab, LLC. 2D 3D TSV
30258530 6 Potential of PDE10A Inhibitors as Treatment for Schizophrenia and Other Neurological Disorders.EBI ACS Med Chem Lett 9: 866-867 (2018) Therachem Research Medilab, LLC. 2D 3D TSV
30258529 34 5-HTEBI ACS Med Chem Lett 9: 864-865 (2018) Usona Institute 2D 3D TSV
30258528 1 Precedence and Promise of Covalent Inhibitors of EGFR and KRAS for Patients with Non-Small-Cell Lung Cancer.EBI ACS Med Chem Lett 9: 861-863 (2018) Pfizer Inc. 2D 3D TSV
30257092 2 Design of a True Bivalent Ligand with Picomolar Binding Affinity for a G Protein-Coupled Receptor Homodimer.EBI J Med Chem 61: 9335-9346 (2018) Biomaterials and Nanomedicine (CIBER-BBN) 2D 3D TSV
30256641 142 Pyrrolone Derivatives as Intracellular Allosteric Modulators for Chemokine Receptors: Selective and Dual-Targeting Inhibitors of CC Chemokine Receptors 1 and 2.EBI J Med Chem 61: 9146-9161 (2018) Leiden University 2D 3D TSV
30256636 4 Antimalarial Lead-Optimization Studies on a 2,6-Imidazopyridine Series within a Constrained Chemical Space To Circumvent Atypical Dose-Response Curves against Multidrug Resistant Parasite Strains.EBI J Med Chem 61: 9371-9385 (2018) University of Cape Town 2D 3D TSV
30253886 36 N-Thiazolylamide-based free fatty-acid 2 receptor agonists: Discovery, lead optimization and demonstration of off-target effect in a diabetes model.EBI Bioorg Med Chem 26: 5169-5180 (2018) Ogeda SA 2D 3D TSV
30253346 46 Discovery of 4-(((4-(5-chloro-2-(((1s,4s)-4-((2-methoxyethyl)amino)cyclohexyl)amino)pyridin-4-yl)thiazol-2-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile (JSH-150) as a novel highly selective and potent CDK9 kinase inhibitor.EBI Eur J Med Chem 158: 896-916 (2018) Chinese Academy of Sciences 2D 3D TSV
30253242 6 The development of piperidinones as potent MDM2-P53 protein-protein interaction inhibitors for cancer therapy.EBI Eur J Med Chem 159: 1-9 (2018) International Institute for Translational Chinese Medicine 2D 3D TSV
30253095 82 Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.EBI J Med Chem 61: 9316-9334 (2018) University of Minnesota 2D 3D TSV
30252468 41 Novel Hypoxia-Inducible Factor 1? (HIF-1?) Inhibitors for Angiogenesis-Related Ocular Diseases: Discovery of a Novel Scaffold via Ring-Truncation Strategy.EBI J Med Chem 61: 9266-9286 (2018) Seoul National University 2D 3D TSV
30252466 37 Single Amino Acid Substitution in ?-Conotoxin TxID Reveals a Specific ?3?4 Nicotinic Acetylcholine Receptor Antagonist.EBI J Med Chem 61: 9256-9265 (2018) Hainan University 2D 3D TSV
30251836 24 Design, Synthesis, and Evaluation of Piperazinyl Pyrrolidin-2-ones as a Novel Series of Reversible Monoacylglycerol Lipase Inhibitors.EBI J Med Chem 61: 9205-9217 (2018) Takeda Pharmaceutical Co., Ltd. 2D 3D TSV
30249497 12 A truncated RHAMM protein for discovering novel therapeutic peptides.EBI Bioorg Med Chem 26: 5194-5203 (2018) Western University 2D 3D TSV
30249496 5 Identification of N-(5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl)acetamide derivatives as novel protein tyrosine phosphatase epsilon inhibitors exhibiting anti-osteoclastic activity.EBI Bioorg Med Chem 26: 5204-5211 (2018) Korea Research Institute of Bioscience and Biotechnology 2D 3D TSV
30249495 241 Development of matrix metalloproteinase-13 inhibitors - A structure-activity/structure-property relationship study.EBI Bioorg Med Chem 26: 4984-4995 (2018) Graz University of Technology 2D 3D TSV
30249354 112 Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease.EBI Bioorg Med Chem Lett 28: 3458-3462 (2018) GlaxoSmithKline R&D 2D 3D TSV
30248655 64 Discovery of potent liver-selective stearoyl-CoA desaturase-1 (SCD1) inhibitors, thiazole-4-acetic acid derivatives, for the treatment of diabetes, hepatic steatosis, and obesity.EBI Eur J Med Chem 158: 832-852 (2018) Japan Tobacco Inc. 2D 3D TSV
30248654 71 Exploration of novel pyrrolo[2,1-f][1,2,4]triazine derivatives with improved anticancer efficacy as dual inhibitors of c-Met/VEGFR-2.EBI Eur J Med Chem 158: 814-831 (2018) China Pharmaceutical University 2D 3D TSV
30247908 64 Discovery of a Potent Thiazolidine Free Fatty Acid Receptor 2 Agonist with Favorable Pharmacokinetic Properties.EBI J Med Chem 61: 9534-9550 (2018) University of Southern Denmark 2D 3D TSV
30247903 18 Development of Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Signaling Pathway.EBI J Med Chem 62: 1715-1730 (2019) China Pharmaceutical University 2D 3D TSV
30247901 143 Discovery, Structure-Activity Relationship, and Biological Characterization of a Novel Series of 6-((1 H-Pyrazolo[4,3- b]pyridin-3-yl)amino)-benzo[ d]isothiazole-3-carboxamides as Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 4 (mGluEBI J Med Chem 62: 342-358 (2019) Vanderbilt University 2D 3D TSV
30245402 14 One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.EBI Eur J Med Chem 158: 801-813 (2018) Heinrich-Heine-Universit£t D£sseldorf 2D 3D TSV
30245401 61 Multi-target-directed ligands for Alzheimer's disease: Discovery of chromone-based monoamine oxidase/cholinesterase inhibitors.EBI Eur J Med Chem 158: 781-800 (2018) University of Porto 2D 3D TSV
30245400 167 Discovery of furyl/thienyl ?-carboline derivatives as potent and selective PDE5 inhibitors with excellent vasorelaxant effect.EBI Eur J Med Chem 158: 767-780 (2018) Shandong University 2D 3D TSV
30245395 50 Synthesis, biological evaluation and structure-activity relationship of a novel class of PI3K? H1047R mutant inhibitors.EBI Eur J Med Chem 158: 707-719 (2018) Chongqing University 2D 3D TSV
30245394 363 HDAC as onco target: Reviewing the synthetic approaches with SAR study of their inhibitors.EBI Eur J Med Chem 158: 620-706 (2018) Indian CSIR-Central Drug Research Institute 2D 3D TSV
30245393 52 Novel amide derivatives of 1,3-dimethyl-2,6-dioxopurin-7-yl-alkylcarboxylic acids as multifunctional TRPA1 antagonists and PDE4/7 inhibitors: A new approach for the treatment of pain.EBI Eur J Med Chem 158: 517-533 (2018) Jagiellonian University Medical College 2D 3D TSV
30245006 5 Design, synthesis, and biological evaluation of novel selective peptide inhibitors of 11?-hydroxysteroid dehydrogenase 1.EBI Bioorg Med Chem 26: 5128-5139 (2018) DSM Nutritional Products Ltd. 2D 3D TSV
30243592 23 Optimization of the efflux ratio and permeability of covalent irreversible BTK inhibitors.EBI Bioorg Med Chem Lett 28: 3307-3311 (2018) EMD Serono Research & Development Institute, Inc. 2D 3D TSV
30243158 80 Design and synthesis of potent dual inhibitors of JAK2 and HDAC based on fusing the pharmacophores of XL019 and vorinostat.EBI Eur J Med Chem 158: 593-619 (2018) National University of Singapore 2D 3D TSV
30243152 12 Discovery of phenylalanine derivatives as potent HIV-1 capsid inhibitors from click chemistry-based compound library.EBI Eur J Med Chem 158: 478-492 (2018) Shandong University 2D 3D TSV
30243151 23 Donepezil-based multi-functional cholinesterase inhibitors for treatment of Alzheimer's disease.EBI Eur J Med Chem 158: 463-477 (2018) China Pharmaceutical University 2D 3D TSV
30241907 78 Discovery of DS-6930, a potent selective PPAR? modulator. Part I: Lead identification.EBI Bioorg Med Chem 26: 5079-5098 (2018) Daiichi Sankyo Co., Ltd. 2D 3D TSV
30241012 12 Branched pentapeptides as potent inhibitors of the vascular endothelial growth factor 165 binding to Neuropilin-1: Design, synthesis and biological activity.EBI Eur J Med Chem 158: 453-462 (2018) University of Warsaw 2D 3D TSV
30241010 59 Pyrazolo[4,3-b]pyrimido[4,5-e][1,4]diazepine derivatives as new multi-targeted inhibitors of Aurora A/B and KDR.EBI Eur J Med Chem 158: 428-441 (2018) East China Normal University 2D 3D TSV
30240563 136 Synthesis and Discovery of Arylpiperidinylquinazolines: New Inhibitors of the Vesicular Monoamine Transporter.EBI J Med Chem 61: 9121-9131 (2018) Organix Inc 2D 3D TSV
30237123 12 Piperidinyl-embeded chalcones possessing anti PI3K? inhibitory properties exhibit anti-atopic properties in preclinical models.EBI Eur J Med Chem 158: 405-413 (2018) INSERM 1052/CNRS 5286/University of Lyon 2D 3D TSV
30234987 232 How Selective Are Pharmacological Inhibitors of Cell-Cycle-Regulating Cyclin-Dependent Kinases?EBI J Med Chem 61: 9105-9120 (2018) Palack£ University and Institute of Experimental Botany ASCR 2D 3D TSV
30234300 70 Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.EBI J Med Chem 61: 9621-9636 (2018) University of Chinese Academy of Sciences 2D 3D TSV
30228001 26 Structure-activity relationship of novel (benzoylaminophenoxy)phenol derivatives as anti-prostate cancer agents.EBI Bioorg Med Chem 26: 5118-5127 (2018) Ochanomizu University 2D 3D TSV
30228000 157 Andrographolide derivative as STAT3 inhibitor that protects acute liver damage in mice.EBI Bioorg Med Chem 26: 5053-5061 (2018) University of Macau 2D 3D TSV
30227946 58 Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors.EBI Bioorg Med Chem Lett 28: 3356-3362 (2018) National Center for Advancing Translational Sciences 2D 3D TSV
30227353 4 Rationally designed divalent caffeic amides inhibit amyloid-? fibrillization, induce fibril dissociation, and ameliorate cytotoxicity.EBI Eur J Med Chem 158: 393-404 (2018) Academia Sinica 2D 3D TSV
30226381 16 Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline.EBI J Med Chem 61: 9360-9370 (2018) Novartis Institutes for Biomedical Research 2D 3D TSV
30226378 40 Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.EBI J Med Chem 61: 8321-8336 (2018) GlaxoSmithKline 2D 3D TSV
30223123 183 Advances in diarylpyrimidines and related analogues as HIV-1 nonnucleoside reverse transcriptase inhibitors.EBI Eur J Med Chem 158: 371-392 (2018) Wuhan Institute of Technology 2D 3D TSV
30223122 64 Identification of dual Sigma1 receptor modulators/acetylcholinesterase inhibitors with antioxidant and neurotrophic properties, as neuroprotective agents.EBI Eur J Med Chem 158: 353-370 (2018) University of Pavia 2D 3D TSV
30223120 40 Dual potent ALK and ROS1 inhibitors combating drug-resistant mutants: Synthesis and biological evaluation of aminopyridine-containing diarylaminopyrimidine derivatives.EBI Eur J Med Chem 158: 322-333 (2018) Shenyang Pharmaceutical University 2D 3D TSV
30223118 12 Design, synthesis, and biological evaluation of 2-(phenoxyaryl)-3-urea derivatives as novel P2YEBI Eur J Med Chem 158: 302-310 (2018) University of Chinese Academy of Sciences 2D 3D TSV
30223117 9 Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents.EBI Eur J Med Chem 158: 286-301 (2018) Shobhaben Pratapbhai Patel School of Pharmacy and Technology Management 2D 3D TSV
30223116 20 Development of novel amide-derivatized 2,4-bispyridyl thiophenes as highly potent and selective Dyrk1A inhibitors. Part II: Identification of the cyclopropylamide moiety as a key modification.EBI Eur J Med Chem 158: 270-285 (2018) German University in Cairo 2D 3D TSV
30222343 4 Dinghupeptins A-D, Chymotrypsin Inhibitory Cyclodepsipeptides Produced by a Soil-Derived Streptomyces.EBI J Nat Prod 81: 1928-1936 (2018) Chinese Academy of Sciences 2D 3D TSV
30221940 83 Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.EBI J Med Chem 61: 8754-8773 (2018) Indiana University School of Medicine 2D 3D TSV
30220607 15 Unexpected AChE inhibitory activity of (2E)?,?-unsaturated fatty acids.EBI Bioorg Med Chem Lett 28: 3315-3319 (2018) Martin-Luther-University Halle-Wittenberg 2D 3D TSV
30220602 67 Discovery of DS-6930, a potent selective PPAR? modulator. Part II: Lead optimization.EBI Bioorg Med Chem 26: 5099-5117 (2018) Daiichi Sankyo Co., Ltd. 2D 3D TSV
30217464 18 Synthesis of oxidative metabolites of CRA13 and their analogs: Identification of CRA13 active metabolites and analogs thereof with selective CBEBI Bioorg Med Chem 26: 5069-5078 (2018) Kyung Hee University 2D 3D TSV
30217463 7 Thiazole- and selenazole-comprising high-affinity inhibitors possess bright microsecond-scale photoluminescence in complex with protein kinase CK2.EBI Bioorg Med Chem 26: 5062-5068 (2018) University of Tartu 2D 3D TSV
30217415 11 In vitro and in vivo characterization of a novel, highly potent p53-MDM2 inhibitor.EBI Bioorg Med Chem Lett 28: 3404-3408 (2018) Novartis Institutes for BioMedical Research 2D 3D TSV
30216852 16 Synthesis and antiproliferative activity of 6,7-disubstituted-4-phenoxyquinoline derivatives bearing the 1,8-naphthyridin-2-one moiety.EBI Eur J Med Chem 158: 201-213 (2018) Jiangxi Science & Technology Normal University 2D 3D TSV
30216851 4 Novel bisphosphonates with antiresorptive effect in bone mineralization and osteoclastogenesis.EBI Eur J Med Chem 158: 184-200 (2018) University of Bari "A. Moro" 2D 3D TSV
30216849 18 Recent advances of RAF (rapidly accelerated fibrosarcoma) inhibitors as anti-cancer agents.EBI Eur J Med Chem 158: 144-166 (2018) University of Science & Technology (UST) 2D 3D TSV
30216848 30 Structural alterations based on naproxen scaffold: Synthesis, evaluation of antitumor activity and COX-2 inhibition, and molecular docking.EBI Eur J Med Chem 158: 134-143 (2018) Mansoura University 2D 3D TSV
30216722 77 Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton's Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis.EBI J Med Chem 61: 8917-8933 (2018) Carna Biosciences, Inc. 2D 3D TSV
30216063 10 Targeting Cytochrome P450 (CYP) 1B1 Enzyme with Four Series of A-Ring Substituted Estrane Derivatives: Design, Synthesis, Inhibitory Activity, and Selectivity.EBI J Med Chem 61: 9229-9245 (2018) CHU de Qu£bec-Research Center 2D 3D TSV
30215258 228 Discovery of ( S)-3-(3-(3,5-Dimethyl-1 H-pyrazol-1-yl)phenyl)-4-(( R)-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-yl)butanoic Acid, a Nonpeptidic ?EBI J Med Chem 61: 8417-8443 (2018) University of Strathclyde 2D 3D TSV
30212763 21 Design, synthesis, and biological evaluations of phenylpropiolic acid derivatives as novel GPR40 agonists.EBI Eur J Med Chem 158: 123-133 (2018) East China Normal University 2D 3D TSV
30212625 107 Depsipeptides Featuring a Neutral P1 Are Potent Inhibitors of Kallikrein-Related Peptidase 6 with On-Target Cellular Activity.EBI J Med Chem 61: 8859-8874 (2018) German Cancer Research Center (DKFZ) 2D 3D TSV
30212201 17 Validation of Matrix Metalloproteinase-9 (MMP-9) as a Novel Target for Treatment of Diabetic Foot Ulcers in Humans and Discovery of a Potent and Selective Small-Molecule MMP-9 Inhibitor That Accelerates Healing.EBI J Med Chem 61: 8825-8837 (2018) University of Notre Dame 2D 3D TSV
30209946 5 Medermycin-Type Naphthoquinones from the Marine-Derived Streptomyces sp. XMA39.EBI J Nat Prod 81: 2120-2124 (2018) Zhejiang University 2D 3D TSV
30207721 58 A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.EBI J Med Chem 61: 8374-8389 (2018) University of Dundee 2D 3D TSV
30207720 8 Dihydrochalcone Glucosides from the Subaerial Parts of Thonningia sanguinea and Their in Vitro PTP1B Inhibitory Activities.EBI J Nat Prod 81: 2091-2100 (2018) University of Innsbruck 2D 3D TSV
30207465 17 BACE1 Inhibitory Meroterpenoids from Aspergillus terreus.EBI J Nat Prod 81: 1937-1945 (2018) Huazhong University of Science and Technology 2D 3D TSV
30207464 2 Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule.EBI J Med Chem 62: 306-316 (2019) Beckman Research Institute of the City of Hope 2D 3D TSV
30205005 99 Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.EBI J Med Chem 61: 8875-8894 (2018) Boehringer Ingelheim RCV GmbH & Co. KG 2D 3D TSV
30204441 1 Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.EBI J Med Chem 61: 8797-8810 (2018) AstraZeneca 2D 3D TSV
30201292 24 b-Annulated 1,4-dihydropyridines as Notch inhibitors.EBI Bioorg Med Chem Lett 28: 3363-3367 (2018) Human BioMolecular Research Institute 2D 3D TSV
30201291 27 Discovery of selective urokinase plasminogen activator (uPA) inhibitors as a potential treatment for multiple sclerosis.EBI Bioorg Med Chem Lett 28: 3372-3375 (2018) Abdulaziz University for Health Sciences 2D 3D TSV
30199707 7 Role of p53 circuitry in tumorigenesis: A brief review.EBI Eur J Med Chem 158: 7-24 (2018) JSS Academy of Higher Education and Research 2D 3D TSV
30199705 12 Structure-activity relationship study of hypoxia-activated prodrugs for proteoglycan-targeted chemotherapy in chondrosarcoma.EBI Eur J Med Chem 158: 51-67 (2018) Universit£ Clermont Auvergne 2D 3D TSV
30199704 7 Design, synthesis and identification of novel substituted 2-amino thiazole analogues as potential anti-inflammatory agents targeting 5-lipoxygenase.EBI Eur J Med Chem 158: 34-50 (2018) Vellore Institute of Technology 2D 3D TSV
30199703 19 The synthesis and kinetic evaluation of aryl ?-aminophosphonates as novel inhibitors of T.ácruzi trans-sialidase.EBI Eur J Med Chem 158: 25-33 (2018) University of Bath 2D 3D TSV
30199702 24 A ?-glucuronidase-responsive albumin-binding prodrug for potential selective kinase inhibitor-based cancer chemotherapy.EBI Eur J Med Chem 158: 1-6 (2018) Universit£ de Poitiers 2D 3D TSV
30199637 172 LIT-001, the First Nonpeptide Oxytocin Receptor Agonist that Improves Social Interaction in a Mouse Model of Autism.EBI J Med Chem 61: 8670-8692 (2018) UMR7200 CNRS/Universit£ de Strasbourg 2D 3D TSV
30199635 97 Optimization of a Series of Mu Opioid Receptor (MOR) Agonists with High G Protein Signaling Bias.EBI J Med Chem 61: 8895-8907 (2018) The Scripps Research Institute 2D 3D TSV
30199253 18 Identification of the First PPAR?/? Dual Agonist Able To Bind to Canonical and Alternative Sites of PPAR? and To Inhibit Its Cdk5-Mediated Phosphorylation.EBI J Med Chem 61: 8282-8298 (2018) Universit£ degli Studi di Bari "Aldo Moro" 2D 3D TSV
30199251 22 Phosphonamidate Prodrugs of a Butyrophilin Ligand Display Plasma Stability and Potent V?9 V?2 T Cell Stimulation.EBI J Med Chem 61: 8658-8669 (2018) University of Iowa 2D 3D TSV
30199249 92 Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate NEBI J Med Chem 61: 8226-8240 (2018) The Institute of Cancer Research 2D 3D TSV
30197029 27 Synthesis and biological evaluation of novel 5,6-dihydropyrimido[4,5-f]quinazoline derivatives as potent CDK2 inhibitors.EBI Bioorg Med Chem Lett 28: 3385-3390 (2018) Jiangnan University 2D 3D TSV
30196704 90 ( R)- N-(1-Methyl-2-hydroxyethyl)-13-( S)-methyl-arachidonamide (AMG315): A Novel Chiral Potent Endocannabinoid Ligand with Stability to Metabolizing Enzymes.EBI J Med Chem 61: 8639-8657 (2018) Northeastern University 2D 3D TSV
30196060 39 Structure-based drug design: Synthesis and biological evaluation of quinazolin-4-amine derivatives as selective Aurora A kinase inhibitors.EBI Eur J Med Chem 157: 1361-1375 (2018) Sun Yat-sen University 2D 3D TSV
30196059 17 Boronic ester-linked macrocyclic lipopeptides as serine protease inhibitors targeting Escherichia coli type I signal peptidase.EBI Eur J Med Chem 157: 1346-1360 (2018) Uppsala University 2D 3D TSV
30195240 78 Design, synthesis and pharmacological evaluation of N4,N6-disubstituted pyrimidine-4,6-diamine derivatives as potent EGFR inhibitors in non-small cell lung cancer.EBI Eur J Med Chem 157: 1300-1325 (2018) Wenzhou Medical University 2D 3D TSV
30195238 26 ATP citrate lyase (ACLY) inhibitors: An anti-cancer strategy at the crossroads of glucose and lipid metabolism.EBI Eur J Med Chem 157: 1276-1291 (2018) University of Pisa 2D 3D TSV
30195237 8 Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.EBI Eur J Med Chem 157: 1264-1275 (2018) University of Cambridge 2D 3D TSV
30193219 114 Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity.EBI Eur J Med Chem 157: 1214-1222 (2018) Department of University of Florence 2D 3D TSV
30193216 12 Sulfonyl-containing phenyl-pyrrolyl pentane analogues: Novel non-secosteroidal vitamin D receptor modulators with favorable physicochemical properties, pharmacokinetic properties and anti-tumor activity.EBI Eur J Med Chem 157: 1174-1191 (2018) China Pharmaceutical University 2D 3D TSV
30193215 20 Small molecule-induced degradation of the full length and V7 truncated variant forms of human androgen receptor.EBI Eur J Med Chem 157: 1164-1173 (2018) Vancouver Prostate Centre (VPC) 2D 3D TSV
30193214 24 Development of novel 2,4-bispyridyl thiophene-based compounds as highly potent and selective Dyrk1A inhibitors. Part I: Benzamide and benzylamide derivatives.EBI Eur J Med Chem 157: 1031-1050 (2018) German University in Cairo 2D 3D TSV
30192544 2 De Novo Design of ?-Helical Lipopeptides Targeting Viral Fusion Proteins: A Promising Strategy for Relatively Broad-Spectrum Antiviral Drug Discovery.EBI J Med Chem 61: 8734-8745 (2018) Beijing Institute of Pharmacology and Toxicology 2D 3D TSV
30192536 10 MEPicides: ?,?-Unsaturated Fosmidomycin Analogues as DXR Inhibitors against Malaria.EBI J Med Chem 61: 8847-8858 (2018) George Washington University 2D 3D TSV
30190181 45 Design, synthesis, and biological evaluation of selective and potent Carbazole-based butyrylcholinesterase inhibitors.EBI Bioorg Med Chem 26: 4952-4962 (2018) Tehran University of Medical Sciences 2D 3D TSV
30189396 38 5'-Chloro-2,2'-dihydroxychalcone and related flavanoids as treatments for prostate cancer.EBI Eur J Med Chem 157: 1143-1152 (2018) Kanazawa University 2D 3D TSV
30189136 5 Lowering Lipophilicity by Adding Carbon: One-Carbon Bridges of Morpholines and Piperazines.EBI J Med Chem 61: 8934-8943 (2018) AstraZeneca 2D 3D TSV
30188734 41 Insights into Current Tropomyosin Receptor Kinase (TRK) Inhibitors: Development and Clinical Application.EBI J Med Chem 62: 1731-1760 (2019) University of Arkansas for Medical Sciences 2D 3D TSV
30188719 62 Amino Acid Hot Spots of Halogen Bonding: A Combined Theoretical and Experimental Case Study of the 5-HTEBI J Med Chem 61: 8717-8733 (2018) Polish Academy of Sciences 2D 3D TSV
30183289 3 Colocynthenins A-D, Ring-A seco-Cucurbitane Triterpenoids from the Fruits of Citrullus colocynthis.EBI J Nat Prod 81: 2115-2119 (2018) Xinjiang Technical Institute of Physics and Chemistry 2D 3D TSV
30183282 59 Discovery of New Allosteric Modulators of the Urotensinergic System through Substitution of the Urotensin II-Related Peptide (URP) Phenylalanine Residue.EBI J Med Chem 61: 8707-8716 (2018) Universit£ du Qu£bec 2D 3D TSV
30181028 11 Novel multi-target compounds in the quest for new chemotherapies against Alzheimer's disease: An experimental and theoretical study.EBI Bioorg Med Chem 26: 4823-4840 (2018) The City University of New York (CUNY) 2D 3D TSV
30180568 54 Increasing C-Terminal Hydrophobicity Improves the Cell Permeability and Antiproliferative Activity of PACE4 Inhibitors against Prostate Cancer Cell Lines.EBI J Med Chem 61: 8457-8467 (2018) Universit£ de Sherbrooke 2D 3D TSV
30180563 51 Synthesis toward Bivalent Ligands for the Dopamine DEBI J Med Chem 61: 8212-8225 (2018) Ghent University 2D 3D TSV
30179749 30 HDAC3 is a potential validated target for cancer: An overview on the benzamide-based selective HDAC3 inhibitors through comparative SAR/QSAR/QAAR approaches.EBI Eur J Med Chem 157: 1127-1142 (2018) Jadavpur University 2D 3D TSV
30177375 16 Discovery of the bifunctional modulator of angiotensin II type 1 receptor (AT1R) and PPAR? derived from the AT1R antagonist, Fimasartan.EBI Bioorg Med Chem Lett 28: 3155-3160 (2018) Boryung Pharmaceuticals Co. Ltd. 2D 3D TSV
30176535 10 CD73 inhibition by purine cytotoxic nucleoside analogue-based diphosphonates.EBI Eur J Med Chem 157: 1051-1055 (2018) Universit£ Claude Bernard Lyon 1 2D 3D TSV
30176215 91 Elongation of the Hydrophobic Chain as a Molecular Switch: Discovery of Capsaicin Derivatives and Endogenous Lipids as Potent Transient Receptor Potential Vanilloid Channel 2 Antagonists.EBI J Med Chem 61: 8255-8281 (2018) National Research Council (CNR) 2D 3D TSV
30174152 17 Trisubstituted thiazoles as potent and selective inhibitors of Plasmodium falciparum protein kinase G (PfPKG).EBI Bioorg Med Chem Lett 28: 3168-3173 (2018) LifeArc 2D 3D TSV
30174151 21 Histidine N(?)-cyclized macrocycles as a new genre of polo-like kinase 1 polo-box domain-binding inhibitors.EBI Bioorg Med Chem Lett 28: 3202-3205 (2018) National Cancer Institute-Frederick 2D 3D TSV
30172625 2 Synthesis of DNA interactive C3-trans-cinnamide linked ?-carboline conjugates as potential cytotoxic and DNA topoisomerase I inhibitors.EBI Bioorg Med Chem 26: 4916-4929 (2018) CSIR-Indian Institute of Chemical Technology 2D 3D TSV
30172617 28 Discovery of benzothiazole amides as potent antimycobacterial agents.EBI Bioorg Med Chem Lett 28: 3177-3181 (2018) Crestone, Inc 2D 3D TSV
30170943 35 Design and synthesis of potent RSK inhibitors.EBI Bioorg Med Chem Lett 28: 3197-3201 (2018) Novartis Institutes for Biomedical Research 2D 3D TSV
30170942 29 Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening.EBI Bioorg Med Chem Lett 28: 3231-3235 (2018) AstraZeneca 2D 3D TSV
30170940 21 Developing potential Helicobacter pylori urease inhibitors from novel oxoindoline derivatives: Synthesis, biological evaluation and in silico study.EBI Bioorg Med Chem Lett 28: 3182-3186 (2018) Nanjing University 2D 3D TSV
30170927 20 Discovery and development of substituted tyrosine derivatives as Bcl-2/Mcl-1 inhibitors.EBI Bioorg Med Chem 26: 4907-4915 (2018) Shandong University 2D 3D TSV
30170925 40 Design, synthesis and structure-activity relationship study of novel naphthoindolizine and indolizinoquinoline-5,12-dione derivatives as IDO1 inhibitors.EBI Bioorg Med Chem 26: 4886-4897 (2018) Peking University 2D 3D TSV
30170321 2 Design, synthesis and inávitro anti-Zika virus evaluation of novel Sinefungin derivatives.EBI Eur J Med Chem 157: 994-1004 (2018) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
30170319 29 Novel selective thiadiazine DYRK1A inhibitor lead scaffold with human pancreatic ?-cell proliferation activity.EBI Eur J Med Chem 157: 1005-1016 (2018) Icahn School of Medicine at Mount Sinai 2D 3D TSV
30165344 63 Design, synthesis, and evaluation of cystargolide-based ?-lactones as potent proteasome inhibitors.EBI Eur J Med Chem 157: 962-977 (2018) New Mexico Institute of Mining and Technology 2D 3D TSV
30165342 12 Discovery of potent calpain inhibitors based on the azolo-imidazolidenone scaffold.EBI Eur J Med Chem 157: 946-959 (2018) Universidad de Alcal£ 2D 3D TSV
30165341 72 Synthesis and SAR of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as potent and selective CDK4/6 inhibitors.EBI Eur J Med Chem 157: 935-945 (2018) Jiangnan University 2D 3D TSV
30165024 29 Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.EBI J Med Chem 61: 8202-8211 (2018) Zenith Epigenetics 2D 3D TSV
30153964 11 Design, synthesis and biological evaluation of ring A modified 11-keto-boswellic acid derivatives as Pin1 inhibitors with remarkable anti-prostate cancer activity.EBI Bioorg Med Chem Lett 28: 3187-3193 (2018) Shenyang Pharmaceutical University 2D 3D TSV
30153956 2 Design, synthesis and in vitro study of densely functionalized oxindoles as potent ?-glucosidase inhibitors.EBI Bioorg Med Chem 26: 4996-5005 (2018) Shiv Nadar University 2D 3D TSV
30153955 20 Optimization of 5-arylidene barbiturates as potent, selective, reversible LSD1 inhibitors for the treatment of acute promyelocytic leukemia.EBI Bioorg Med Chem 26: 4871-4880 (2018) Fudan University 2D 3D TSV
30153009 56 Structure-Based Drug Design of Potent Pyrazole Derivatives against Rhinovirus Replication.EBI J Med Chem 61: 8402-8416 (2018) UMR 7273 CNRS 2D 3D TSV
30153006 9 Synthesis, Evaluation, and Structure-Activity Relationship Study of Lanosterol Derivatives To Reverse Mutant-Crystallin-Induced Protein Aggregation.EBI J Med Chem 61: 8693-8706 (2018) Zhejiang University 2D 3D TSV
30153005 46 Structure-Based Design of MptpB Inhibitors That Reduce Multidrug-Resistant Mycobacterium tuberculosis Survival and Infection Burden in Vivo.EBI J Med Chem 61: 8337-8352 (2018) University of Manchester 2D 3D TSV
30153003 60 First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia.EBI J Med Chem 61: 8353-8373 (2018) Korea University 2D 3D TSV
30150104 18 Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR).EBI Bioorg Med Chem 26: 5006-5017 (2018) Zhengzhou University 2D 3D TSV
30149709 33 Discovery of Indole Derivatives as Novel and Potent Dengue Virus Inhibitors.EBI J Med Chem 61: 8390-8401 (2018) Cistim Leuven vzw 2D 3D TSV
30148953 75 Discovery of TRPM8 Antagonist ( S)-6-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)nicotinic Acid (AMG 333), a Clinical Candidate for the Treatment of Migraine.EBI J Med Chem 61: 8186-8201 (2018) TBA 2D 3D TSV
30148634 14 Stabilized ?-Hairpin Peptide Inhibits Insulin Degrading Enzyme.EBI J Med Chem 61: 8174-8185 (2018) Peking University Shenzhen Graduate School 2D 3D TSV
30148362 36 Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension.EBI J Med Chem 61: 8468-8473 (2018) Sun Yat-Sen University 2D 3D TSV
30148361 7 Overview of the Development of Glutaminase Inhibitors: Achievements and Future Directions.EBI J Med Chem 62: 1096-1115 (2019) China Pharmaceutical University 2D 3D TSV
30146095 12 Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.EBI Bioorg Med Chem Lett 28: 3194-3196 (2018) Sanofi US 2D 3D TSV
30145375 7 Small-molecule compounds targeting the STAT3 DNA-binding domain suppress survival of cisplatin-resistant human ovarian cancer cells by inducing apoptosis.EBI Eur J Med Chem 157: 887-897 (2018) Chinese Academy of Medical Sciences and Peking Union Medical College 2D 3D TSV
30145373 22 Identification of novel inhibitors of histone acetyltransferase hMOF through high throughput screening.EBI Eur J Med Chem 157: 867-876 (2018) Chinese Academy of Sciences 2D 3D TSV
30145372 112 Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase.EBI Eur J Med Chem 157: 852-866 (2018) University of S£o Paulo 2D 3D TSV
30145050 27 Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor.EBI Bioorg Med Chem 26: 4971-4983 (2018) Astellas Pharma Inc. 2D 3D TSV
30145005 19 Discovery of novel spiro[chromane-2,4'-piperidine] derivatives as potent and orally bioavailable G-protein-coupled receptor 119 agonists.EBI Bioorg Med Chem Lett 28: 3236-3241 (2018) Kowa Co. LTD 2D 3D TSV
30144700 176 [1,2,4]Triazolo[1,5-c]pyrimidines as adenosine receptor antagonists: Modifications at the 8 position to reach selectivity towards AEBI Eur J Med Chem 157: 837-851 (2018) Universit£ di Trieste 2D 3D TSV
30144699 53 Discovery of long-chain salicylketoxime derivatives as monoacylglycerol lipase (MAGL) inhibitors.EBI Eur J Med Chem 157: 817-836 (2018) University of Pisa 2D 3D TSV
30144697 66 Synthesis and evaluation of 4-cycloheptylphenols as selective Estrogen receptor-? agonists (SERBAs).EBI Eur J Med Chem 157: 791-804 (2018) Marquette University 2D 3D TSV
30143425 12 Design and synthesis of tetrahydropyridopyrimidine based Toll-Like Receptor (TLR) 7/8 dual agonists.EBI Bioorg Med Chem Lett 28: 3216-3221 (2018) Janssen Infectious Diseases 2D 3D TSV
30143424 8 Discovery of super soft-drug modulators of sphingosine-1-phosphate receptor 1.EBI Bioorg Med Chem Lett 28: 3255-3259 (2018) University of Dundee 2D 3D TSV
30143423 20 Discovery and optimization of novel benzothiophene-3-carboxamides as highly potent inhibitors of Aurora kinases A and B.EBI Bioorg Med Chem Lett 28: 3265-3270 (2018) MTA-SE Pathobiochemistry Research Group 2D 3D TSV
30143422 49 Identification of potent ROR? modulators: Scaffold variation.EBI Bioorg Med Chem Lett 28: 3210-3215 (2018) The Scripps Research Institute 2D 3D TSV
30143421 27 New piperidine-based derivatives as sigma receptor ligands. Synthesis and pharmacological evaluation.EBI Bioorg Med Chem Lett 28: 3206-3209 (2018) University of Trieste 2D 3D TSV
30143367 38 Design, synthesis and biological evaluation of lazabemide derivatives as inhibitors of monoamine oxidase.EBI Bioorg Med Chem 26: 4863-4870 (2018) Hainan Normal University 2D 3D TSV
30143366 10 Isoxazolo[3,4-d]pyridazinones positively modulate the metabotropic glutamate subtypes 2 and 4.EBI Bioorg Med Chem 26: 4797-4803 (2018) University of Montana 2D 3D TSV
30141927 134 Design of Gut-Restricted Thiazolidine Agonists of G Protein-Coupled Bile Acid Receptor 1 (GPBAR1, TGR5).EBI J Med Chem 61: 7589-7613 (2018) Ardelyx, Inc. 2D 3D TSV
30139575 98 Structure-based design and synthesis of 1H-pyrazolo[3,4-d]pyrimidin-4-amino derivatives as Janus kinase 3 inhibitors.EBI Bioorg Med Chem 26: 4774-4786 (2018) China Pharmaceutical University 2D 3D TSV
30139550 11 NaEBI Bioorg Med Chem Lett 28: 3141-3149 (2018) Genentech Inc 2D 3D TSV
30137981 53 Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.EBI J Med Chem 61: 8120-8135 (2018) Novartis Institutes for BioMedical Research 2D 3D TSV
30133284 12 Enthalpy-Driven Stabilization of Transthyretin by AG10 Mimics a Naturally Occurring Genetic Variant That Protects from Transthyretin Amyloidosis.EBI J Med Chem 61: 7862-7876 (2018) University of the Pacific 2D 3D TSV
30131242 47 Tetrahydroquinoline and tetrahydroisoquinoline derivatives as potential selective PDE4B inhibitors.EBI Bioorg Med Chem Lett 28: 3271-3275 (2018) South China Agricultural University 2D 3D TSV
30131240 24 Synthesis and bioactivity of 3,5-dimethylpyrazole derivatives as potential PDE4 inhibitors.EBI Bioorg Med Chem Lett 28: 3276-3280 (2018) South China Agricultural University 2D 3D TSV
30130718 21 Design, synthesis and biological evaluation of novel thiazolidinedione derivatives as irreversible allosteric IKK-? modulators.EBI Eur J Med Chem 157: 691-704 (2018) Korea Institute of Science and Technology (KIST) 2D 3D TSV
30130401 71 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer.EBI J Med Chem 61: 8299-8320 (2018) University of Wollongong 2D 3D TSV
30130103 90 Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.EBI J Med Chem 61: 10415-10439 (2018) Karo Bio AB (now Karo Pharma AB) 2D 3D TSV
30128080 17 Tariquidar-Related Chalcones and Ketones as ABCG2 Modulators.EBI ACS Med Chem Lett 9: 854-859 (2018) Universidad Nacional de Colombia-Sede Bogot£ 2D 3D TSV
30128074 32 Lead Optimization of 5-Aryl Benzimidazolone- and Oxindole-Based AMPA Receptor Modulators Selective for TARP ?-8.EBI ACS Med Chem Lett 9: 821-826 (2018) Janssen Research & Development L.L.C. 2D 3D TSV
30128073 1 Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.EBI ACS Med Chem Lett 9: 815-820 (2018) Merck & Co. Inc. 2D 3D TSV
30128072 68 Discovery of a Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent, and Selective ATM Inhibitors.EBI ACS Med Chem Lett 9: 809-814 (2018) AstraZeneca 2D 3D TSV
30128067 12 Allosteric Modulators of the M4 Muscarinic Acetylcholine Receptor.EBI ACS Med Chem Lett 9: 783-784 (2018) Usona Institute 2D 3D TSV
30126274 44 Identification of Bivalent Ligands with Melatonin Receptor Agonist and Fatty Acid Amide Hydrolase (FAAH) Inhibitory Activity That Exhibit Ocular Hypotensive Effect in the Rabbit.EBI J Med Chem 61: 7902-7916 (2018) Universit£ degli Studi di Urbino "Carlo Bo" 2D 3D TSV
30125722 34 Discovery of dual GyrB/ParE inhibitors active against Gram-negative bacteria.EBI Eur J Med Chem 157: 610-621 (2018) Experimental Therapeutics Centre 2D 3D TSV
30125504 72 Structure-Guided Design and Development of Potent and Selective Dual Bromodomain 4 (BRD4)/Polo-like Kinase 1 (PLK1) Inhibitors.EBI J Med Chem 61: 7785-7795 (2018) University of Massachusetts-Boston 2D 3D TSV
30125110 20 Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.EBI J Med Chem 61: 7630-7639 (2018) Universit£ Grenoble Alpes 2D 3D TSV
30125106 4 Controlling CaEBI J Med Chem 61: 8048-8053 (2018) University of Copenhagen 2D 3D TSV
30122284 70 Oximes short-acting CB1 receptor agonists.EBI Bioorg Med Chem 26: 4963-4970 (2018) Northeastern University 2D 3D TSV
30122228 6 Design, synthesis and antibacterial properties of pyrimido[4,5-b]indol-8-amine inhibitors of DNA gyrase.EBI Bioorg Med Chem Lett 28: 2998-3003 (2018) Redx Pharma 2D 3D TSV
30122227 113 Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.EBI Bioorg Med Chem Lett 28: 2985-2992 (2018) Nestle Skin Health R&D 2D 3D TSV
30122225 25 Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.EBI Bioorg Med Chem Lett 28: 2939-2944 (2018) EMD Serono Research & Development Institute, Inc. 2D 3D TSV
30122040 23 Replacement of a Naphthalene Scaffold in Kelch-like ECH-Associated Protein 1 (KEAP1)/Nuclear Factor (Erythroid-derived 2)-like 2 (NRF2) Inhibitors.EBI J Med Chem 61: 8029-8047 (2018) University of Illinois at Chicago 2D 3D TSV
30121213 2 Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies.EBI Bioorg Med Chem 26: 4726-4734 (2018) RIKEN Center for Biosystems Dynamics Research 2D 3D TSV
30121211 43 Design, synthesis and structure-activity relationship of diaryl-ureas with novel isoxazol[3,4-b]pyridine-3-amino-structure as multi-target inhibitors against receptor tyrosine kinase.EBI Bioorg Med Chem 26: 4735-4744 (2018) China Pharmaceutical University 2D 3D TSV
30119994 10 In vitro and in vivo pharmacokinetic and pharmacodynamic study of MBRI-001, a deuterium-substituted plinabulin derivative as a potent anti-cancer agent.EBI Bioorg Med Chem 26: 4687-4692 (2018) Ocean University of China 2D 3D TSV
30118224 8 Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity.EBI J Med Chem 61: 8054-8060 (2018) University of Pennsylvania 2D 3D TSV
30115511 7 Amelioration of mechanism-based inactivation of CYP3A4 by a H-PGDS inhibitor.EBI Bioorg Med Chem Lett 28: 3046-3049 (2018) Sanofi US 2D 3D TSV
30115493 9 Design and synthesis of novel 6-hydroxy-4-methoxy-3-methylbenzofuran-7-carboxamide derivatives as potent Mnks inhibitors by fragment-based drug design.EBI Bioorg Med Chem 26: 4602-4614 (2018) Shenyang Pharmaceutical University 2D 3D TSV
30115492 47 A series of camptothecin prodrugs exhibit HDAC inhibition activity.EBI Bioorg Med Chem 26: 4706-4715 (2018) East China Normal University 2D 3D TSV
30114661 3 Pyrrolopyrimidines: An update on recent advancements in their medicinal attributes.EBI Eur J Med Chem 157: 503-526 (2018) Indo-Soviet Friendship College of Pharmacy (ISFCP) 2D 3D TSV
30113844 240 Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).EBI J Med Chem 61: 8597-8612 (2018) Pfizer Inc. 2D 3D TSV
30107970 2 Synthesis and evaluation of 1,2,3,4-tetrahydro-1-acridone analogues as potential dual inhibitors for amyloid-beta and tau aggregation.EBI Bioorg Med Chem 26: 4693-4705 (2018) Sun Yat-sen University 2D 3D TSV
30107365 11 Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics.EBI Eur J Med Chem 157: 462-479 (2018) The University of Queensland 2D 3D TSV
30106578 10 Allosteric Modulation of Class A GPCRs: Targets, Agents, and Emerging Concepts.EBI J Med Chem 62: 88-127 (2019) TBA 2D 3D TSV
30106292 48 Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia.EBI J Med Chem 61: 7671-7686 (2018) UMR7200 CNRS/Universit£ de Strasbourg 2D 3D TSV
30104121 55 Synthesis, molecular docking, and biological activity of 2-vinyl chromones: Toward selective butyrylcholinesterase inhibitors for potential Alzheimer's disease therapeutics.EBI Bioorg Med Chem 26: 4716-4725 (2018) Institute of Physiologically Active Compounds Russian Academy of Sciences 2D 3D TSV
30104093 5 2,4-Diamino-6-methylpyrimidines for the potential treatment of Chagas' disease.EBI Bioorg Med Chem Lett 28: 3025-3030 (2018) University of Dundee 2D 3D TSV
30103191 45 Design, synthesis and biological evaluation of novel naphthoquinone derivatives as IDO1 inhibitors.EBI Eur J Med Chem 157: 423-436 (2018) Peking University 2D 3D TSV
30103190 28 Identification of crizotinib derivatives as potent SHIP2 inhibitors for the treatment of Alzheimer's disease.EBI Eur J Med Chem 157: 405-422 (2018) Korea Institute of Science and Technology 2D 3D TSV
30103189 21 Pyridine bioisosteres of potent GluN2B subunit containing NMDA receptor antagonists with benzo[7]annulene scaffold.EBI Eur J Med Chem 157: 397-404 (2018) Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster 2D 3D TSV
30100020 18 Design and synthesis of novel pyrimido[5,4-d]pyrimidine derivatives as GPR119 agonist for treatment of type 2 diabetes.EBI Bioorg Med Chem 26: 4080-4087 (2018) Jiangxi University of Traditional Chinese Medicine 2D 3D TSV
30099253 6 Design, synthesis, docking studies and biological screening of 2-thiazolyl substituted -2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazines as potent HIV-1 reverse transcriptase inhibitors.EBI Eur J Med Chem 157: 310-319 (2018) Solapur University 2D 3D TSV
30098869 45 Design, synthesis and preclinical evaluation of 5-methyl-NEBI Bioorg Med Chem Lett 28: 3085-3093 (2018) Duquesne University 2D 3D TSV
30098867 56 Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited.EBI Bioorg Med Chem Lett 28: 3113-3118 (2018) Hungarian Academy of Sciences 2D 3D TSV
30098866 30 Novel, potent, selective and brain penetrant vasopressin 1b receptor antagonists.EBI Bioorg Med Chem Lett 28: 3260-3264 (2018) AbbVie Deutschland GmbH & Co. KG 2D 3D TSV
30098865 60 Identification of a novel series of potent and selective CCR6 inhibitors as biological probes.EBI Bioorg Med Chem Lett 28: 3067-3072 (2018) Takeda Pharmaceutical Company Limited 2D 3D TSV
30098482 1 Pyrazinyl ureas revisited: 1-(3-(Benzyloxy)pyrazin-2-yl)-3-(3,4-dichlorophenyl)urea, a new blocker of A?-induced mPTP opening for Alzheimer's disease.EBI Eur J Med Chem 157: 268-278 (2018) Korea Institute of Science and Technology (KIST) 2D 3D TSV
30097369 10 Design, synthesis, and activity evaluation of novel erythropoietin mimetic peptides.EBI Bioorg Med Chem Lett 28: 3038-3041 (2018) Beijing Institute of Pharmacology and Toxicology 2D 3D TSV
30097367 96 Conversion of carbazole carboxamide based reversible inhibitors of Bruton's tyrosine kinase (BTK) into potent, selective irreversible inhibitors in the carbazole, tetrahydrocarbazole, and a new 2,3-dimethylindole series.EBI Bioorg Med Chem Lett 28: 3080-3084 (2018) Bristol-Myers Squibb Company 2D 3D TSV
30097366 8 Design, synthesis and biological evaluation of a series of novel GPR40 agonists containing nitrogen heterocyclic rings.EBI Bioorg Med Chem Lett 28: 3050-3056 (2018) Peking Union Medical College and Chinese Academy of Medical Sciences 2D 3D TSV
30097361 5 A novel synthesis of 2-arylbenzimidazoles in molecular sieves-MeOH system and their antitubercular activity.EBI Bioorg Med Chem 26: 4551-4559 (2018) CSIR-Central Institute of Medicinal and Aromatic Plants (CSIR-CIMAP) 2D 3D TSV
30096653 10 Medicinal properties of terpenes found in Cannabis sativa and Humulus lupulus.EBI Eur J Med Chem 157: 198-228 (2018) Univerisity of Eastern Finland (UEF) 2D 3D TSV
30096650 102 Donepezil-butylated hydroxytoluene (BHT) hybrids as Anti-Alzheimer's disease agents with cholinergic, antioxidant, and neuroprotective properties.EBI Eur J Med Chem 157: 161-176 (2018) China Pharmaceutical University 2D 3D TSV
30096649 22 Discovery of a potent non-oxime reactivator of nerve agent inhibited human acetylcholinesterase.EBI Eur J Med Chem 157: 151-160 (2018) TNO 2D 3D TSV
30096580 19 Design, synthesis, antiproliferative activity, molecular docking and cell cycle analysis of some novel (morpholinosulfonyl) isatins with potential EGFR inhibitory activity.EBI Eur J Med Chem 156: 918-932 (2018) Al-Azhar University 2D 3D TSV
30095910 49 Rational Design and Structure Validation of a Novel Peptide Inhibitor of the Adenomatous-Polyposis-Coli (APC)-Rho-Guanine-Nucleotide-Exchange-Factor-4 (Asef) Interaction.EBI J Med Chem 61: 8017-8028 (2018) Jinan University 2D 3D TSV
30095904 49 Tailoring the Substitution Pattern on 1,3,5-Triazine for Targeting Cyclooxygenase-2: Discovery and Structure-Activity Relationship of Triazine-4-Aminophenylmorpholin-3-one Hybrids that Reverse Algesia and Inflammation in Swiss Albino Mice.EBI J Med Chem 61: 7929-7941 (2018) TBA 2D 3D TSV
30095900 109 Potent and Orally Bioavailable Inverse Agonists of ROR?t Resulting from Structure-Based Design.EBI J Med Chem 61: 7796-7813 (2018) AstraZeneca 2D 3D TSV
30095246 16 Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.EBI J Med Chem 61: 7560-7572 (2018) UiT The Arctic University of Norway 2D 3D TSV
30093347 10 Synthesis and biological evaluation of novel benzofuroxan-based pyrrolidine hydroxamates as matrix metalloproteinase inhibitors with nitric oxide releasing activity.EBI Bioorg Med Chem 26: 4363-4374 (2018) Weifang Medical University 2D 3D TSV
30093346 2 Decoy peptides derived from the extracellular domain of toll-like receptor 2 (TLR2) show anti-inflammatory properties.EBI Bioorg Med Chem 26: 4615-4623 (2018) Medical University Innsbruck 2D 3D TSV
30093345 11 Novel benzodiazepines derivatives as analgesic modulating for Transient receptor potential vanilloid 1.EBI Bioorg Med Chem 26: 4567-4573 (2018) Chongqing Medical University 2D 3D TSV
30093295 3 Evaluation of 4-phenylamino-substituted naphthalene-1,2-diones as tubulin polymerization inhibitors.EBI Bioorg Med Chem Lett 28: 3057-3063 (2018) South China University of Technology 2D 3D TSV
30092367 20 Novel spiroindoline HDAC inhibitors: Synthesis, molecular modelling and biological studies.EBI Eur J Med Chem 157: 127-138 (2018) University of Siena 2D 3D TSV
30091920 113 Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101).EBI J Med Chem 61: 7767-7784 (2018) ORIC Pharmaceuticals 2D 3D TSV
30091915 19 Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss.EBI J Med Chem 61: 7700-7709 (2018) TBA 2D 3D TSV
30091600 48 A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-oneEBI J Med Chem 61: 7314-7329 (2018) Astex Pharmaceuticals 2D 3D TSV
30086626 32 Identification of an Orally Bioavailable Chromene-Based Selective Estrogen Receptor Degrader (SERD) That Demonstrates Robust Activity in a Model of Tamoxifen-Resistant Breast Cancer.EBI J Med Chem 61: 7917-7928 (2018) TBA 2D 3D TSV
30085668 41 Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.EBI J Med Chem 61: 7261-7272 (2018) Institute of Cancer Research 2D 3D TSV
30082106 5 Nitric oxide donor-based FFA1 agonists: Design, synthesis and biological evaluation as potential anti-diabetic and anti-thrombotic agents.EBI Bioorg Med Chem 26: 4560-4566 (2018) Guangdong Pharmaceutical University 2D 3D TSV
30082105 4 Identification of influenza PA-Nter endonuclease inhibitors using pharmacophore- and docking-based virtual screening.EBI Bioorg Med Chem 26: 4544-4550 (2018) Polo Universitario SS. Annunziata 2D 3D TSV
30082069 359 ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.EBI Bioorg Med Chem Lett 28: 2622-2626 (2018) Vertex Pharmaceuticals Inc 2D 3D TSV
30080404 9 An Affinity-Based Probe for the Human Adenosine AEBI J Med Chem 61: 7892-7901 (2018) AstraZeneca 2D 3D TSV
30080045 42 Discovery of Novel Aminotetralines and Aminochromanes as Selective and Competitive Glycine Transporter 1 (GlyT1) Inhibitors.EBI J Med Chem 61: 7503-7524 (2018) AbbVie Deutschland GmbH & Co. KG 2D 3D TSV
30078610 18 4-Aminophenyl acetamides and propanamides as potent transient receptor potential vanilloid 1 (TRPV1) ligands.EBI Bioorg Med Chem 26: 4509-4517 (2018) Seoul National University 2D 3D TSV
30078609 16 Incorporation of histone deacetylase inhibitory activity into the core of tamoxifen - A new hybrid design paradigm.EBI Bioorg Med Chem 26: 4428-4440 (2018) McGill University 2D 3D TSV
30078608 44 Discovery of novel Syk/PDGFR-?/c-Kit inhibitors as multi-targeting drugs to treat rheumatoid arthritis.EBI Bioorg Med Chem 26: 4375-4381 (2018) East China University of Science & Technology 2D 3D TSV
30078607 1 Asperidines A-C, pyrrolidine and piperidine derivatives from the soil-derived fungus Aspergillus sclerotiorum PSU-RSPG178.EBI Bioorg Med Chem 26: 4502-4508 (2018) Prince of Songkla University 2D 3D TSV
30078314 39 Tau-Centric Multitarget Approach for Alzheimer's Disease: Development of First-in-Class Dual Glycogen Synthase Kinase 3? and Tau-Aggregation Inhibitors.EBI J Med Chem 61: 7640-7656 (2018) Alma Mater Studiorum-University of Bologna 2D 3D TSV
30077889 6 Azulene-based compounds for targeting orexin receptors.EBI Eur J Med Chem 157: 88-100 (2018) University of Helsinki 2D 3D TSV
30077611 52 Iodine-mediated cyclization of cannabigerol (CBG) expands the cannabinoid biological and chemical space.EBI Bioorg Med Chem 26: 4532-4536 (2018) Universit£ di Napoli Federico II 2D 3D TSV
30077610 25 Development of novel silanol-based human pregnane X receptor (PXR) agonists with improved receptor selectivity.EBI Bioorg Med Chem 26: 4493-4501 (2018) The University of Tokyo 2D 3D TSV
30077609 74 Synthesis and pharmacological characterization of functionalized 6-piperazin-1-yl-purines as cannabinoid receptor 1 (CB1) inverse agonists.EBI Bioorg Med Chem 26: 4518-4531 (2018) RTI International 2D 3D TSV
30077608 24 Design and synthesis of benzofuro[3,2-b]pyridin-2(1H)-one derivatives as anti-leukemia agents by inhibiting Btk and PI3K?.EBI Bioorg Med Chem 26: 4537-4543 (2018) China Pharmaceutical University 2D 3D TSV
30077568 7 Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/HLA-A2 interactions.EBI Bioorg Med Chem Lett 28: 2837-2841 (2018) University of Illinois at Chicago 2D 3D TSV
30076000 32 Synthesis and evaluation of aryliden- and hetarylidenfuranone derivatives of usnic acid as highly potent Tdp1 inhibitors.EBI Bioorg Med Chem 26: 4470-4480 (2018) Siberian Branch of the Russian Academy of Sciences 2D 3D TSV
30075999 11 Novel tertiary sulfonamides as potent anti-cancer agents.EBI Bioorg Med Chem 26: 4441-4451 (2018) Human BioMolecular Research Institute 2D 3D TSV
30075624 71 Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.EBI J Med Chem 61: 7977-7990 (2018) Jinan University 2D 3D TSV
30075623 56 2,4,6-Substituted Quinazolines with Extraordinary Inhibitory Potency toward ABCG2.EBI J Med Chem 61: 7952-7976 (2018) University of Bonn 2D 3D TSV
30074795 24 Discovery of a Potent and Orally Bioavailable Cyclophilin Inhibitor Derived from the Sanglifehrin Macrocycle.EBI J Med Chem 61: 9473-9499 (2018) Gilead Sciences Inc. 2D 3D TSV
30074791 40 Discovery of 4-Benzyloxybenzo[ d]isoxazole-3-amine Derivatives as Highly Selective and Orally Efficacious Human Sphingomyelin Synthase 2 Inhibitors that Reduce Chronic Inflammation in db/ db Mice.EBI J Med Chem 61: 8241-8254 (2018) Fudan University 2D 3D