4UVT
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![BU of 4uvt by Molmil](/molmil-images/mine/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
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6LH9
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![BU of 6lh9 by Molmil](/molmil-images/mine/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
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4UVV
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![BU of 4uvv by Molmil](/molmil-images/mine/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
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6LEZ
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![BU of 6lez by Molmil](/molmil-images/mine/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
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6L2Q
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![BU of 6l2q by Molmil](/molmil-images/mine/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
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6LHI
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![BU of 6lhi by Molmil](/molmil-images/mine/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
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6L23
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![BU of 6l23 by Molmil](/molmil-images/mine/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
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1S5Z
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![BU of 1s5z by Molmil](/molmil-images/mine/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
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6LMQ
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![BU of 6lmq by Molmil](/molmil-images/mine/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
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6LMI
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![BU of 6lmi by Molmil](/molmil-images/mine/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
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3S0N
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![BU of 3s0n by Molmil](/molmil-images/mine/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
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5KKT
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![BU of 5kkt by Molmil](/molmil-images/mine/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
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6LKA
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![BU of 6lka by Molmil](/molmil-images/mine/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
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4DEM
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![BU of 4dem by Molmil](/molmil-images/mine/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
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3A0I
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![BU of 3a0i by Molmil](/molmil-images/mine/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
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5KKS
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![BU of 5kks by Molmil](/molmil-images/mine/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
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7EIL
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![BU of 7eil by Molmil](/molmil-images/mine/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
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4L6S
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![BU of 4l6s by Molmil](/molmil-images/mine/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
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3FPM
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![BU of 3fpm by Molmil](/molmil-images/mine/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
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7F3B
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![BU of 7f3b by Molmil](/molmil-images/mine/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
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4XMB
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![BU of 4xmb by Molmil](/molmil-images/mine/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
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3RCD
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![BU of 3rcd by Molmil](/molmil-images/mine/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
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2I0G
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![BU of 2i0g by Molmil](/molmil-images/mine/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
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5C25
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![BU of 5c25 by Molmil](/molmil-images/mine/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
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4CRP
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![BU of 4crp by Molmil](/molmil-images/mine/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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