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

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4UVT	Crystal structure of human tankyrase 2 in complex with 5-amino-4- methyl-1,2-dihydroisoquinolin-1-one 分子名称: 5-amino-4-methylisoquinolin-1(2H)-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... 著者 Narwal, M, Haikarainen, T, Lehtio, L. 登録日 2014-08-08 公開日 2015-07-29 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem., 23, 2015
6LH9	Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH 分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-12-07 公開日 2020-12-09 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.644 Å) 主引用文献 Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
4UVV	Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-methyl-1,2-dihydroisoquinolin-1-one 分子名称: 3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... 著者 Haikarainen, T, Narwal, M, Lehtio, L. 登録日 2014-08-08 公開日 2015-07-29 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem., 23, 2015
6LEZ	Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH 分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-11-27 公開日 2020-12-02 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.644 Å) 主引用文献 Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
6L2Q	Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor 分子名称: (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... 著者 Guo, J, Chen, B, Zhou, H. 登録日 2019-10-05 公開日 2020-01-15 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping. Eur.J.Med.Chem., 187, 2019
6LHI	Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH 分子名称: 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-12-09 公開日 2020-12-09 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.59 Å) 主引用文献 Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
6L23	Crystal structure of CK2a1 V116I with hematein 分子名称: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, 1,2-ETHANEDIOL, Casein kinase II subunit alpha 著者 Tsuyuguchi, M, Kinoshita, T. 登録日 2019-10-02 公開日 2021-03-31 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.97449422 Å) 主引用文献 Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
1S5Z	NDP kinase in complex with adenosine phosphonoacetic acid 分子名称: ADENOSINE PHOSPHONOACETIC ACID, Nucleoside diphosphate kinase, cytosolic, ... 著者 Chen, Y, Morera, S, Pasti, C, Angusti, A, Solaroli, N, Veron, M, Janin, J, Manfredini, S, Deville-Bonne, D. 登録日 2004-01-22 公開日 2005-02-01 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Adenosine phosphonoacetic acid is slowly metabolized by NDP kinase. Med.Chem., 1, 2005
6LMQ	Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid 分子名称: (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase catalytic, SULFATE ION, ... 著者 Sugiyama, S, Iwaki, T, Tamura, Y, Tomita, K, Matsuoka, E, Arita, S, Seki, T, Yoshinaga, T, Kawasuji, T. 登録日 2019-12-26 公開日 2020-09-23 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold. Bioorg.Med.Chem., 28, 2020
6LMI	Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid 分子名称: (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, Integrase catalytic, ... 著者 Sugiyama, S, Iwaki, T, Tamura, Y, Tomita, K, Matsuoka, E, Arita, S, Seki, T, Yoshinaga, T, Kawasuji, T. 登録日 2019-12-25 公開日 2020-09-23 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold. Bioorg.Med.Chem., 28, 2020
3S0N	Crystal Structure of Human Chymase with Benzimidazolone Inhibitor 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid, Chymase, ... 著者 Qian, K.C, Farrow, N.A, Padyana, A.K. 登録日 2011-05-13 公開日 2011-07-20 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Benzimidazolone as potent chymase inhibitor: Modulation of reactive metabolite formation in the hydrophobic (P(1)) region. Bioorg.Med.Chem.Lett., 21, 2011
5KKT	ROCK 1 bound to azaindole thiazole piperazine inhibitor 分子名称: 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide, Rho-associated protein kinase 1 著者 Jacobs, M.D. 登録日 2016-06-22 公開日 2017-06-28 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors Bioorg.Med.Chem.Lett., 2018
6LKA	Crystal Structure of EV71-3C protease with a Novel Macrocyclic Compounds 分子名称: 3C proteinase, ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide 著者 Li, P, Wu, S.Q, Xiao, T.Y.C, Li, Y.L, Su, Z.M, Hao, F, Hu, G.P, Hu, J, Lin, F.S, Chen, X.S, Gu, Z.X, He, H.Y, Li, J, Chen, S.H. 登録日 2019-12-18 公開日 2020-06-17 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.033 Å) 主引用文献 Design, synthesis, and evaluation of a novel macrocyclic anti-EV71 agent. Bioorg.Med.Chem., 28, 2020
4DEM	Crystal structure of human FPPS in complex with YS_04_70 分子名称: Farnesyl pyrophosphate synthase, MAGNESIUM ION, [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid) 著者 Park, J, Lin, Y.-S, Tsantrizos, Y.S, Berghuis, A.M. 登録日 2012-01-20 公開日 2012-03-21 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Design and Synthesis of Active Site Inhibitors of the Human Farnesyl Pyrophosphate Synthase: Apoptosis and Inhibition of ERK Phosphorylation in Multiple Myeloma Cells. J.Med.Chem., 55, 2012
3A0I	Human glucokinase in complex with a synthetic activator 分子名称: 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide, Glucokinase, SODIUM ION, ... 著者 Kamata, K, Mitsuya, M. 登録日 2009-03-19 公開日 2009-04-28 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators Bioorg.Med.Chem.Lett., 19, 2009
5KKS	ROCK 1 bound to azaindole thiazole inhibitor 分子名称: 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide, Rho-associated protein kinase 1 著者 Jacobs, M.D. 登録日 2016-06-22 公開日 2017-06-28 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (3.3 Å) 主引用文献 ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors Bioorg.Med.Chem.Lett., 2018
7EIL	BRD4-BD1 in complex with LT-909-110 分子名称: Bromodomain-containing protein 4, N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide 著者 Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y. 登録日 2021-03-31 公開日 2022-04-06 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Discovery of 1-(5-(1H-benzo[d]imidazole-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one derivatives as novel and potent bromodomain and extra-terminal (BET) inhibitors with anticancer efficacy Eur.J.Med.Chem., 227, 2022
4L6S	PARP complexed with benzo[1,4]oxazin-3-one inhibitor 分子名称: (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one, Poly [ADP-ribose] polymerase 1 著者 Dougan, D.R, Mol, C.D, Lawson, J.D. 登録日 2013-06-12 公開日 2013-08-07 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors Bioorg.Med.Chem.Lett., 23, 2013
3FPM	Crystal Structure of a Squarate Inhibitor bound to MAPKAP Kinase-2 分子名称: 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione, MAP kinase-activated protein kinase 2 著者 Parris, K.D. 登録日 2009-01-05 公開日 2009-04-07 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (3.3 Å) 主引用文献 Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2) Bioorg.Med.Chem., 17, 2009
7F3B	cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor. 分子名称: 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, GLYCEROL 著者 Wang, H, You, X.F, Yang, X.Y, Li, Y, Hong, W. 登録日 2021-06-16 公開日 2022-04-27 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.81 Å) 主引用文献 The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates. Eur.J.Med.Chem., 228, 2022
4XMB	Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain 分子名称: 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide, Kelch-like ECH-associated protein 1 著者 Luciano, J.P, Ryuzoji, A.F, Mesecar, A.D. 登録日 2015-01-14 公開日 2015-09-30 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.428 Å) 主引用文献 Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators. Eur.J.Med.Chem., 103, 2015
3RCD	HER2 Kinase Domain Complexed with TAK-285 分子名称: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide, Receptor tyrosine-protein kinase erbB-2 著者 Aertgeerts, K, Skene, R, Sogabe, S. 登録日 2011-03-30 公開日 2011-11-23 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (3.21 Å) 主引用文献 Design and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (EGFR) Dual Inhibitors Bearing a Pyrrolo[3,2-d]pyrimidine Scaffold. J.Med.Chem., 54, 2011
2I0G	Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia 分子名称: (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta 著者 Wang, Y. 登録日 2006-08-10 公開日 2006-10-24 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia. J.Med.Chem., 49, 2006
5C25	Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), a Non-nucleoside Inhibitor 分子名称: 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... 著者 Chan, A.H, Frey, K.M, Anderson, K.S. 登録日 2015-06-15 公開日 2015-07-29 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.841 Å) 主引用文献 Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 25, 2015
4CRP	Solution structure of a TrkAIg2 domain construct for use in drug discovery 分子名称: HIGH AFFINITY NERVE GROWTH FACTOR RECEPTOR 著者 Shoemark, D.K, Fahey, M, Williams, C, Sessions, R.B, Crump, M.P, Allen-Birt, S.J. 登録日 2014-02-28 公開日 2015-01-14 最終更新日 2023-06-14 実験手法 SOLUTION NMR 主引用文献 Design and Nuclear Magnetic Resonance (NMR) Structure Determination of the Second Extracellular Immunoglobulin Tyrosine Kinase a (Trkaig2) Domain Construct for Binding Site Elucidation in Drug Discovery J.Med.Chem., 58, 2015

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