PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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4AJK	rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide 分子名称: GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION, ... 著者 Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Greenwood, R. 登録日 2012-02-16 公開日 2012-03-21 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.03 Å) 主引用文献 The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
4B7T	Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Leucettine L4 分子名称: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one, AXIN-1, GLYCOGEN SYNTHASE KINASE-3 BETA 著者 Oberholzer, A.E, Pearl, L.H. 登録日 2012-08-22 公開日 2013-01-30 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (2.772 Å) 主引用文献 Selectivity, Cocrystal Structures, and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B. J.Med.Chem., 55, 2012
6LJN	Crystal structure of human Sirt5 in complex with the fluorogenic tetrapeptide substrate P15 分子名称: 7-AMINO-4-METHYL-CHROMEN-2-ONE, ACE-HIS-PHE-SER-SLL, NAD-dependent protein deacylase sirtuin-5, ... 著者 Chen, Q, Yu, Y. 登録日 2019-12-17 公開日 2020-10-28 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Sensitive fluorogenic substrates for sirtuin deacylase inhibitor discovery. Eur.J.Med.Chem., 192, 2020
4ORM	Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine) 分子名称: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... 著者 Deng, X, Phillips, M.A. 登録日 2014-02-11 公開日 2014-06-04 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.07 Å) 主引用文献 Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors. J.Med.Chem., 57, 2014
4OG6	Human menin with bound inhibitor MIV-4 分子名称: 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... 著者 He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. 登録日 2014-01-15 公開日 2014-03-05 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.49 Å) 主引用文献 High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
4OVZ	X-Ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases 分子名称: DIMETHYL SULFOXIDE, N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like proteinase, ... 著者 Baez-Santos, Y.M, Mesecar, A. 登録日 2014-01-28 公開日 2014-04-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 X-ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-like Proteases. J.Med.Chem., 57, 2014
4OG7	Human menin with bound inhibitor MIV-7 分子名称: 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... 著者 He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. 登録日 2014-01-15 公開日 2014-03-05 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.08 Å) 主引用文献 High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
5H21	Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 分子名称: 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 著者 Zhang, H, Luo, C. 登録日 2016-10-13 公開日 2017-07-05 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.591 Å) 主引用文献 Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay. Medchemcomm, 8, 2017
6LJK	Crystal structure of human Sirt5 in complex with an internally quenched fluorescent substrate GluIQF 分子名称: BE2-SER-ALA-ILE-LYS-SER-NIY-GLY-SET, GLUTARIC ACID, NAD-dependent protein deacylase sirtuin-5, ... 著者 Chen, Q, Yu, Y. 登録日 2019-12-17 公開日 2020-12-23 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.394 Å) 主引用文献 Sensitive fluorogenic substrates for sirtuin deacylase inhibitor discovery. Eur.J.Med.Chem., 192, 2020
4P4C	Human EphA3 Kinase domain in complex with quinoxaline derivatives 分子名称: 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 著者 Dong, J, Caflisch, A. 登録日 2014-03-12 公開日 2014-08-13 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.599 Å) 主引用文献 Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation. J.Med.Chem., 57, 2014
4P7E	Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 分子名称: N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide, Tyrosine-protein kinase JAK2 著者 Menet, C.C.J, Fletcher, S, Van Lommen, G, Geney, R, Blanc, J, Smits, K, Jouannigot, N, van der Aar, E.M, Clement-Lacroix, P, Lepescheux, L, Galien, R, Vayssiere, B, Nelles, L, Christophe, T, Brys, R, Uhring, M, Ciesielski, F, Van Rompaey, L. 登録日 2014-03-27 公開日 2014-11-19 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Triazolopyridines as Selective JAK1 Inhibitors: From Hit Identification to GLPG0634. J.Med.Chem., 57, 2014
4PS3	Structure of PI3K gamma in complex with 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea 分子名称: 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 著者 Griffith, J.P. 登録日 2014-03-06 公開日 2014-05-14 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Structural Basis for Isoform Selectivity in a Class of Benzothiazole Inhibitors of Phosphoinositide 3-Kinase gamma. J.Med.Chem., 58, 2015
5KX8	Irak4-inhibitor co-structure 分子名称: Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide 著者 Fischmann, T.O. 登録日 2016-07-20 公開日 2016-08-17 最終更新日 2016-08-24 実験手法 X-RAY DIFFRACTION (2.671 Å) 主引用文献 Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
4WQ6	The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21) 分子名称: 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... 著者 Li, D, Wang, W. 登録日 2014-10-21 公開日 2015-02-11 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.72 Å) 主引用文献 Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility. Bioorg.Med.Chem.Lett., 25, 2015
4WSY	Crystal structure of human Pim-1 kinase in complex with a thiazolamine-indazole inhibitor. 分子名称: 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine, GLYCEROL, Serine/threonine-protein kinase pim-1 著者 Mohr, C. 登録日 2014-10-28 公開日 2015-02-11 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Discovery of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amines as potent PIM inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
4WT6	Crystal structure of human Pim-1 kinase in complex with a thiadiazolamine-indole inhibitor. 分子名称: 6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine, GLYCEROL, Serine/threonine-protein kinase pim-1 著者 Mohr, C. 登録日 2014-10-29 公開日 2015-02-11 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Discovery of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amines as potent PIM inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
4WRS	Crystal structure of human Pim-1 kinase in complex with an azaspiro pyrazinyl-indazole inhibitor. 分子名称: 3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole, GLYCEROL, Serine/threonine-protein kinase pim-1 著者 Mohr, C. 登録日 2014-10-25 公開日 2015-02-04 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
3VW9	Human Glyoxalase I with an N-hydroxypyridone inhibitor 分子名称: 1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lactoylglutathione lyase, ... 著者 Fukami, T.A, Irie, M, Matsuura, T. 登録日 2012-08-10 公開日 2012-12-12 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors Bioorg.Med.Chem.Lett., 22, 2012
5KX7	Irak4-inhibitor co-structure 分子名称: Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide 著者 Fischmann, T.O. 登録日 2016-07-20 公開日 2016-08-17 最終更新日 2016-08-24 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
4RIU	A Carbonic Anhydrase IX Mimic in Complex with a Saccharin-Based Inhibitor 分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... 著者 Mahon, B.P, McKenna, R. 登録日 2014-10-07 公開日 2015-02-04 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.651 Å) 主引用文献 Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors. Bioorg.Med.Chem., 23, 2015
4RIV	A Carbonic Anhydrase IX Mimic in Complex with Saccharin 分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... 著者 Mahon, B.P, McKenna, R. 登録日 2014-10-07 公開日 2015-02-04 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.631 Å) 主引用文献 Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors. Bioorg.Med.Chem., 23, 2015
8TAD	RTA in complex with inhibitor RUNT-206 分子名称: (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid, CHLORIDE ION, NONAETHYLENE GLYCOL, ... 著者 Rudolph, M.J, Tumer, N. 登録日 2023-06-27 公開日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.76 Å) 主引用文献 Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
8T9V	RTA-RUNT-59 complex structure 分子名称: (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid, NONAETHYLENE GLYCOL, Ricin 著者 Rudolph, M.J, Tumer, N. 登録日 2023-06-26 公開日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.945 Å) 主引用文献 Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
8TAB	RTA-PD00589 分子名称: 1,2-ETHANEDIOL, 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid, CHLORIDE ION, ... 著者 Rudolph, M.J, Tumer, N. 登録日 2023-06-27 公開日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.26 Å) 主引用文献 Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
4XUA	Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue 分子名称: 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B 著者 Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2015-01-25 公開日 2015-03-11 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B. J.Med.Chem., 58, 2015

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