7C7F
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![BU of 7c7f by Molmil](/molmil-images/mine/7c7f) | Crystal structures of AKR1C3 binary complex with NADP+ | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Aldo-keto reductase family 1 member C3, ... | Authors: | Irie, K, Toyooka, N, Endo, S. | Deposit date: | 2020-05-25 | Release date: | 2020-09-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Development of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer. J.Med.Chem., 63, 2020
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7C2V
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![BU of 7c2v by Molmil](/molmil-images/mine/7c2v) | Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948 | Descriptor: | 2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Krishnamurthy, N.R, Robert, B. | Deposit date: | 2020-05-09 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies. Acs Med.Chem.Lett., 11, 2020
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7C2W
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8R74
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![BU of 8r74 by Molmil](/molmil-images/mine/8r74) | Galectin-1 in complex with thiogalactoside derivative | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-1 | Authors: | Hakansson, M, Diehl, C, Peterson, K, Zetterberg, F, Nilsson, U. | Deposit date: | 2023-11-23 | Release date: | 2024-06-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of the Selective and Orally Available Galectin-1 Inhibitor GB1908 as a Potential Treatment for Lung Cancer. J.Med.Chem., 67, 2024
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7C7G
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6W0W
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![BU of 6w0w by Molmil](/molmil-images/mine/6w0w) | Structure of KHK in complex with compound 3 | Descriptor: | 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, Ketohexokinase, SULFATE ION | Authors: | Jasti, J. | Deposit date: | 2020-03-03 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J.Med.Chem., 63, 2020
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7C7H
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7C3G
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![BU of 7c3g by Molmil](/molmil-images/mine/7c3g) | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type-1, SULFATE ION, ... | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | Deposit date: | 2020-05-12 | Release date: | 2021-03-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva. Bioorg.Med.Chem.Lett., 38, 2021
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5XKM
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![BU of 5xkm by Molmil](/molmil-images/mine/5xkm) | Crystal structure of human phosphodiesterase 2A in complex with 6-methyl-N-(1-(4-(trifluoromethoxy)phenyl)propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | Descriptor: | 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Oki, H, Kondo, M, Snell, G, Lane, W. | Deposit date: | 2017-05-08 | Release date: | 2017-08-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Discovery of an Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series for the Treatment of Cognitive Disorders. J. Med. Chem., 60, 2017
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5F2F
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![BU of 5f2f by Molmil](/molmil-images/mine/5f2f) | Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain | Descriptor: | 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH | Authors: | Kalas, V, Hultgren, S.J. | Deposit date: | 2015-12-01 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.665 Å) | Cite: | Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI. Chemmedchem, 11, 2016
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5EW3
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5FEQ
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![BU of 5feq by Molmil](/molmil-images/mine/5feq) | EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE | Descriptor: | Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-17 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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5TZ3
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![BU of 5tz3 by Molmil](/molmil-images/mine/5tz3) | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX with [1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(naphthalene-2-yl)piperidine-3-carboxamide | Descriptor: | (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Xu, R, Aertgeerts, K. | Deposit date: | 2016-11-21 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5U00
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![BU of 5u00 by Molmil](/molmil-images/mine/5u00) | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 3,3-difluoro-1-[(4-fluoro-3-iodophenyl)carbonyl]-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | Descriptor: | MAGNESIUM ION, ZINC ION, [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone, ... | Authors: | Xu, R, Aertgeerts, K. | Deposit date: | 2016-11-22 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5TX5
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![BU of 5tx5 by Molmil](/molmil-images/mine/5tx5) | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | Descriptor: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Campobasso, N, Ward, P, Thrope, J. | Deposit date: | 2016-11-15 | Release date: | 2017-07-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases. J. Med. Chem., 60, 2017
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7T1E
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![BU of 7t1e by Molmil](/molmil-images/mine/7t1e) | Structure of monomeric and dimeric human CCL20 | Descriptor: | C-C motif chemokine 20, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Peterson, F.C, Riutta, S.J, Volkman, B.F. | Deposit date: | 2021-12-01 | Release date: | 2022-12-14 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.459 Å) | Cite: | The Chemokine, CCL20, and Its Receptor, CCR6, in the Pathogenesis and Treatment of Psoriasis and Psoriatic Arthritis J Psoriasis Psoriatic Arthritis, 8, 2023
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5TSL
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5TZZ
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![BU of 5tzz by Molmil](/molmil-images/mine/5tzz) | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | Descriptor: | (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | Authors: | Xu, R, Aertgeerts, K. | Deposit date: | 2016-11-22 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5TSK
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5TQU
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![BU of 5tqu by Molmil](/molmil-images/mine/5tqu) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor | Descriptor: | 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol, GLYCEROL, METHIONINE, ... | Authors: | Barros-Alvarez, X, Hol, W.G.J. | Deposit date: | 2016-10-24 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | From Cells to Mice to Target: Characterization of NEU-1053 (SB-443342) and Its Analogues for Treatment of Human African Trypanosomiasis. ACS Infect Dis, 3, 2017
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5FEE
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![BU of 5fee by Molmil](/molmil-images/mine/5fee) | EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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5TZA
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![BU of 5tza by Molmil](/molmil-images/mine/5tza) | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH 3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl-1-[(naphthalene-2-yl)carbonyl]piperidine | Descriptor: | MAGNESIUM ION, ZINC ION, [(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone, ... | Authors: | Xu, R, Aertgeerts, K. | Deposit date: | 2016-11-21 | Release date: | 2017-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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4NWK
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![BU of 4nwk by Molmil](/molmil-images/mine/4nwk) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | Descriptor: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | Authors: | Muckelbauer, J.K, Klei, H.E. | Deposit date: | 2013-12-06 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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8HF8
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![BU of 8hf8 by Molmil](/molmil-images/mine/8hf8) | Human PPAR delta ligand binding domain in complex with a synthetic agonist V1 | Descriptor: | 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside | Authors: | Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q. | Deposit date: | 2022-11-09 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of the First Subnanomolar PPAR alpha / delta Dual Agonist for the Treatment of Cholestatic Liver Diseases. J.Med.Chem., 66, 2023
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5FED
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![BU of 5fed by Molmil](/molmil-images/mine/5fed) | EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.651 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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