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

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6L20	Crystal structure of CK2a2 with hematein 分子名称: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, CHLORIDE ION, Casein kinase II subunit alpha' 著者 Tsuyuguchi, M, Kinoshita, T. 登録日 2019-10-02 公開日 2020-02-26 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (3.08735132 Å) 主引用文献 Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
4OBP	MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... 著者 Harris, S.F, Wu, P. 登録日 2014-01-07 公開日 2014-04-23 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.27 Å) 主引用文献 Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem., 57, 2014
4OBO	MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... 著者 Harris, S.F, Wu, P, Coons, M. 登録日 2014-01-07 公開日 2014-04-23 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem., 57, 2014
3UXE	Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors for Quinone Reductase 2 分子名称: 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... 著者 Reddy, N.P, Jensen, K.C, Mesecar, A.D, Fanwick, P.E, Cushman, M. 登録日 2011-12-05 公開日 2012-01-18 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2. J.Med.Chem., 55, 2012
3LC3	Benzothiophene Inhibitors of Factor IXa 分子名称: 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine, CALCIUM ION, Coagulation factor IX 著者 Wang, S, Beck, R. 登録日 2010-01-09 公開日 2010-02-23 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Studies of Benzothiophene Template as Potent Factor IXa (FIXa) Inhibitors in Thrombosis. J.Med.Chem., 53, 2010
3UZA	Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine 分子名称: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a 著者 Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. 登録日 2011-12-07 公開日 2012-03-21 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (3.273 Å) 主引用文献 Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design J.Med.Chem., 55, 2012
3UXH	Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors of Quinone Reductase 2 分子名称: 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... 著者 Cushman, M, Mesecar, A.D, Fanwick, P.E, Narasimha, R, Jensen, K.C. 登録日 2011-12-05 公開日 2012-01-18 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (1.53 Å) 主引用文献 Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2. J.Med.Chem., 55, 2012
3L3M	PARP complexed with A927929 分子名称: 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide, Poly [ADP-ribose] polymerase 1 著者 Park, C.H. 登録日 2009-12-17 公開日 2010-06-23 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Optimization of phenyl-substituted benzimidazole carboxamide poly(ADP-ribose) polymerase inhibitors: identification of (S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (A-966492), a highly potent and efficacious inhibitor. J.Med.Chem., 53, 2010
8OKM	Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... 著者 Costanzi, E, Demitri, N, Storici, P. 登録日 2023-03-28 公開日 2023-05-03 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.66 Å) 主引用文献 Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
8OKL	Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... 著者 Costanzi, E, Demitri, N, Storici, P. 登録日 2023-03-28 公開日 2023-05-03 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
8OKK	Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... 著者 Costanzi, E, Demitri, N, Storici, P. 登録日 2023-03-28 公開日 2023-05-03 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.63 Å) 主引用文献 Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
8OKN	Crystal structure of F2F-2020198-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... 著者 Costanzi, E, Demitri, N, Storici, P. 登録日 2023-03-28 公開日 2023-05-03 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.35 Å) 主引用文献 Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
7CBQ	Crystal structure of PDE4D catalytic domain in complex with Apremilast 分子名称: 1,2-ETHANEDIOL, MAGNESIUM ION, N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide, ... 著者 Zhang, X.L, Xu, Y.C. 登録日 2020-06-13 公開日 2021-01-27 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment. Eur.J.Med.Chem., 211, 2021
3CGO	IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding 分子名称: 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide, Mitogen-activated protein kinase 10 著者 Ceska, T.A, Platt, A, Fortunato, M, Dickson, K.M, Beevers, R. 登録日 2008-03-06 公開日 2008-06-03 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 IRAK-4 inhibitors. Part II: A structure-based assessment of imidazo[1,2-a]pyridine binding Bioorg.Med.Chem.Lett., 18, 2008
4OSF	4-(2-isothiocyanatoethyl)phenol inhibitor complexed with Macrophage Migration Inhibitory Factor 分子名称: CHLORIDE ION, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ... 著者 Spencer, E.S, Dale, E.J, Gommans, A.L, Vo, C.T, Rutledge, M.T, Nakatani, Y, Gamble, A.B, Smith, R.A.J, Wilbanks, S.M, Hampton, M.B, Tyndall, J.D.A. 登録日 2014-02-12 公開日 2014-03-12 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor Eur.J.Med.Chem., 93, 2015
3CGF	IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding 分子名称: Mitogen-activated protein kinase 10, N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine 著者 Ceska, T.A, Platt, A, Fortunato, M, Dickson, K.M, Buckley, G. 登録日 2008-03-05 公開日 2008-06-03 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 IRAK-4 inhibitors. Part II: A structure-based assessment of imidazo[1,2-a]pyridine binding Bioorg.Med.Chem.Lett., 18, 2008
7CBJ	Crystal structure of PDE4D catalytic domain in complex with compound 36 分子名称: (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... 著者 Zhang, X.L, Xu, Y.C. 登録日 2020-06-12 公開日 2021-06-16 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment. Eur.J.Med.Chem., 211, 2021
6L8L	C-Src in complex with ibrutinib 分子名称: 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, Proto-oncogene tyrosine-protein kinase Src 著者 Guo, M, Dai, S, Chen, L, Chen, Y. 登録日 2019-11-06 公開日 2020-11-11 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.888 Å) 主引用文献 Characterization of ibrutinib as a non-covalent inhibitor of SRC-family kinases. Bioorg.Med.Chem.Lett., 34, 2020
4OEW	Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors 分子名称: 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... 著者 Chen, T.T, Ren, J, Xu, Y.C. 登録日 2014-01-14 公開日 2015-04-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.44 Å) 主引用文献 Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57, 2014
3KRX	Human GRK2 in complex with Gbetgamma subunits and balanol (co-crystal) 分子名称: BALANOL, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... 著者 Tesmer, J.J.G, Tesmer, V.M. 登録日 2009-11-19 公開日 2010-02-16 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (3.1 Å) 主引用文献 Structure of human g protein-coupled receptor kinase 2 in complex with the kinase inhibitor balanol. J.Med.Chem., 53, 2010
4OEX	Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors 分子名称: 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... 著者 Chen, T.T, Ren, J, Xu, Y.C. 登録日 2014-01-14 公開日 2015-04-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.14 Å) 主引用文献 Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57, 2014
4OBQ	MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 4, ... 著者 Harris, S.F, Wu, P, Coons, M. 登録日 2014-01-07 公開日 2014-04-23 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.19 Å) 主引用文献 Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem., 57, 2014
6X4L	PANK3 complex structure with compound PZ-3565 分子名称: 1,2-ETHANEDIOL, 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one, CHLORIDE ION, ... 著者 White, S.W, Yun, M. 登録日 2020-05-22 公開日 2021-11-24 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
6X4K	PANK3 complex structure with compound PZ-2890 分子名称: 1,2-ETHANEDIOL, 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide, CHLORIDE ION, ... 著者 White, S.W, Yun, M. 登録日 2020-05-22 公開日 2021-11-24 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
6X4J	PANK3 complex structure with compound PZ-2863 分子名称: 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile, MAGNESIUM ION, ... 著者 White, S.W, Yun, M. 登録日 2020-05-22 公開日 2021-11-24 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021

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