3THB
 
 | | Structure of PLK1 kinase domain in complex with a benzolactam-derived inhibitor | | 分子名称: | 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thi one, Serine/threonine-protein kinase PLK1, ZINC ION | | 著者 | Sintchak, M.D. | | 登録日 | 2011-08-18 | | 公開日 | 2011-11-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of a Potent and Orally Bioavailable Benzolactam-Derived Inhibitor of Polo-Like Kinase 1 (MLN0905).
J.Med.Chem., 55, 2012
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3TH9
 | | Crystal Structure of HIV-1 Protease Mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor | | 分子名称: | Gag-Pol polyprotein, tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate | | 著者 | Orth, P. | | 登録日 | 2011-08-18 | | 公開日 | 2011-09-28 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Design, Synthesis, and X-ray Crystallographic Analysis of a Novel Class of HIV-1 Protease Inhibitors.
J.Med.Chem., 54, 2011
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3SRR
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3SQY
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3SR5
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3SRW
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3SVP
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-chloro-5-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2011-07-12 | | 公開日 | 2011-09-28 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
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3T9T
 | | Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline | | 分子名称: | (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL, Tyrosine-protein kinase ITK/TSK | | 著者 | Han, S, Caspers, N. | | 登録日 | 2011-08-03 | | 公開日 | 2011-10-12 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21, 2011
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3SX4
 | | Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one, ... | | 著者 | Klei, H.E. | | 登録日 | 2011-07-14 | | 公開日 | 2011-10-26 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Bioorg.Med.Chem.Lett., 21, 2011
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3T4V
 | | Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(2-napthalenemethyl)-L-cysteine | | 分子名称: | Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, GLYCEROL, ... | | 著者 | Aik, W.S, McDonough, M.A, Schofield, C.J. | | 登録日 | 2011-07-26 | | 公開日 | 2012-03-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.732 Å) | | 主引用文献 | Dynamic combinatorial mass spectrometry leads to inhibitors of a 2-oxoglutarate-dependent nucleic Acid demethylase.
J.Med.Chem., 55, 2012
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3TDC
 | | Crystal Structure of Human Acetyl-CoA carboxylase 2 | | 分子名称: | 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea, Acetyl-CoA carboxylase 2 variant | | 著者 | Dougan, D.R, Mol, C.D. | | 登録日 | 2011-08-10 | | 公開日 | 2011-10-12 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3TEM
 | | Quinone Oxidoreductase (NQ02) bound to the imidazoacridin-6-one 6a1 | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | 著者 | Dunstan, M.S, Leys, D. | | 登録日 | 2011-08-15 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Novel Inhibitors of NRH:Quinone Oxidoreductase 2 (NQO2): Crystal Structures, Biochemical Activity, and Intracellular Effects of Imidazoacridin-6-ones.
J.Med.Chem., 54, 2011
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3TE7
 | | Quinone Oxidoreductase (NQ02) bound to the imidazoacridin-6-one 5a1 | | 分子名称: | 5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[4,5,1-de]acridin-6-one, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | 著者 | Dunstan, M.S. | | 登録日 | 2011-08-12 | | 公開日 | 2011-09-21 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Novel Inhibitors of NRH:Quinone Oxidoreductase 2 (NQO2): Crystal Structures, Biochemical Activity, and Intracellular Effects of Imidazoacridin-6-ones.
J.Med.Chem., 54, 2011
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3TH8
 | | Structure of E. coli undecaprenyl diphosphate synthase complexed with BPH-1063 | | 分子名称: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid, Undecaprenyl pyrophosphate synthase | | 著者 | Cao, R, Zhu, W, Zhang, Y, Oldfield, E. | | 登録日 | 2011-08-18 | | 公開日 | 2012-07-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.114 Å) | | 主引用文献 | HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.
ACS Med Chem Lett, 3, 2012
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3TAM
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3TGE
 | | A novel series of potent and selective PDE5 inhibitor1 | | 分子名称: | 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Han, S. | | 登録日 | 2011-08-17 | | 公開日 | 2011-11-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Investigation of the pyrazinones as PDE5 inhibitors: Evaluation of regioisomeric projections into the solvent region.
Bioorg.Med.Chem.Lett., 21, 2011
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3TCP
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC569 | | 分子名称: | 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Liu, J, Yang, C, Simpson, C, DeRyckere, D, Van Deusen, A, Miley, M, Kireev, D.B, Norris-Drouin, J, Sather, S, Hunter, D, Patel, H.S, Janzen, W.P, Machius, M, Johnson, G, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | | 登録日 | 2011-08-09 | | 公開日 | 2012-06-20 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Discovery of Novel Small Molecule Mer Kinase Inhibitors for the Treatment of Pediatric Acute Lymphoblastic Leukemia.
ACS Med Chem Lett, 3, 2012
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3TGG
 | | A novel series of potent and selective PDE5 inhibitor2 | | 分子名称: | 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Han, S. | | 登録日 | 2011-08-17 | | 公開日 | 2012-01-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Investigation of the pyrazinones as PDE5 inhibitors: evaluation of regioisomeric projections into the solvent region.
Bioorg.Med.Chem.Lett., 21, 2011
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3U6J
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyrazolone inhibitor | | 分子名称: | N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide, Vascular endothelial growth factor receptor 2 | | 著者 | Whittington, D.A, Long, A, Rose, P, Gu, Y, Zhao, H. | | 登録日 | 2011-10-12 | | 公開日 | 2012-02-22 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives.
J.Med.Chem., 55, 2012
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3UA8
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5QAI
 | | OXA-48 IN COMPLEX WITH COMPOUND 12a | | 分子名称: | 1,2-ETHANEDIOL, 3-(3-methylsulfonylphenyl)benzoic acid, Beta-lactamase, ... | | 著者 | Lund, B.A, Leiros, H.K.S. | | 登録日 | 2017-07-11 | | 公開日 | 2018-01-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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5QAX
 | | OXA-48 IN COMPLEX WITH COMPOUND 28 | | 分子名称: | 1,2-ETHANEDIOL, 3-quinolin-6-ylbenzoic acid, Beta-lactamase, ... | | 著者 | Lund, B.A, Leiros, H.K.S. | | 登録日 | 2017-07-11 | | 公開日 | 2018-01-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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5QAG
 | | OXA-48 IN COMPLEX WITH COMPOUND 9a | | 分子名称: | 1,2-ETHANEDIOL, 3-(2-methoxycarbonylphenyl)benzoic acid, Beta-lactamase, ... | | 著者 | Lund, B.A, Leiros, H.K.S. | | 登録日 | 2017-07-11 | | 公開日 | 2018-01-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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5QAW
 | | OXA-48 IN COMPLEX WITH COMPOUND 27 | | 分子名称: | 3-naphthalen-2-ylbenzoic acid, Beta-lactamase, CHLORIDE ION | | 著者 | Lund, B.A, Leiros, H.K.S. | | 登録日 | 2017-07-11 | | 公開日 | 2018-01-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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5QAC
 | | OXA-48 IN COMPLEX WITH COMPOUND 6c | | 分子名称: | 1,2-ETHANEDIOL, 3-(4-methoxyphenyl)benzoic acid, Beta-lactamase, ... | | 著者 | Lund, B.A, Leiros, H.K.S. | | 登録日 | 2017-07-11 | | 公開日 | 2018-01-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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