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BU of 2y5k by Molmil

Orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase
分子名称:	1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA, FRUCTOSE-1,6-BISPHOSPHATASE 1
著者	Ruf, A, Hebeisen, P, Haap, W, Kuhn, B, Mohr, P, Wessel, H.P, Zutter, U, Kirchner, S, Benz, J, Joseph, C, Alvarez-Sanchez, R, Gubler, M, Schott, B, Benardeau, A, Tozzo, E, Kitas, E.
登録日	2011-01-14
公開日	2011-05-18
最終更新日	2023-12-20
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett., 21, 2011

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BU of 2y5l by Molmil

orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase
分子名称:	FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
著者	ruf, a, hebeisen, p, haap, w, kuhn, b, mohr, p, wessel, h.p, zutter, u, kirchner, s, benz, j, joseph, c, alvarez-sanchez, r, gubler, m, schott, b, benardeau, a, tozzo, e, kitas, e.
登録日	2011-01-14
公開日	2011-05-18
最終更新日	2023-12-20
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett., 21, 2011

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BU of 2wbb by Molmil

FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR
分子名称:	FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE
著者	Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E.
登録日	2009-02-26
公開日	2009-12-22
最終更新日	2023-12-13
実験手法	X-RAY DIFFRACTION (2.22 Å)
主引用文献	Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes. Bioorg.Med.Chem.Lett., 20, 2010

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BU of 2wbd by Molmil

FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR
分子名称:	FRUCTOSE-1,6-BISPHOSPHATASE 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
著者	Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E.
登録日	2009-02-26
公開日	2009-12-22
最終更新日	2023-12-13
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes. Bioorg.Med.Chem.Lett., 20, 2010

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BU of 2gtk by Molmil

Structure-based Design of Indole Propionic Acids as Novel PPARag CO-Agonists
分子名称:	(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID, Decamer from Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
著者	Kuhn, B, Hilpert, H, Benz, J, Binggeli, A, Grether, U, Humm, R, Maerki, H.-P, Meyer, M, Mohr, P.
登録日	2006-04-28
公開日	2006-09-26
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Structure-based design of indole propionic acids as novel PPARalpha/gamma co-agonists Bioorg.Med.Chem.Lett., 16, 2006

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BU of 3fei by Molmil

Design and biological evaluation of novel, balanced dual PPARa/g agonists
分子名称:	(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peptide motif 5 of Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha
著者	Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M, Schlatter, D.
登録日	2008-11-30
公開日	2009-10-20
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists Chemmedchem, 4, 2009

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BU of 3fej by Molmil

Design and biological evaluation of novel, balanced dual PPARa/g agonists
分子名称:	(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peroxisome proliferator-activated receptor gamma, peptide motif 3 of Nuclear receptor coactivator 1
著者	Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Kuhn, B, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M.
登録日	2008-11-30
公開日	2009-10-20
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.01 Å)
主引用文献	Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists Chemmedchem, 4, 2009

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BU of 3g8i by Molmil

Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes
分子名称:	(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha
著者	Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P.
登録日	2009-02-12
公開日	2009-06-02
最終更新日	2023-11-01
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg.Med.Chem.Lett., 19, 2009

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BU of 3g9e by Molmil

Aleglitaar. a new. potent, and balanced dual ppara/g agonist for the treatment of type II diabetes
分子名称:	(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
著者	Ruf, A, Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puenterner, K, Raab, S, Schlatter, D, Gsell, B, Stihle, M, Mohr, P.
登録日	2009-02-13
公開日	2009-06-02
最終更新日	2023-11-01
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg.Med.Chem.Lett., 19, 2009

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BU of 4o6e by Molmil

Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2
分子名称:	Mitogen-activated protein kinase 1, N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
著者	Yin, J, Wang, W.
登録日	2013-12-20
公開日	2014-05-21
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (1.95 Å)
主引用文献	Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2. Bioorg.Med.Chem.Lett., 24, 2014

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BU of 3h5u by Molmil

Hepatitis C virus polymerase NS5B with saccharin inhibitor 1
分子名称:	N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase
著者	Harris, S.F, Ghate, M.
登録日	2009-04-22
公開日	2009-09-08
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (1.95 Å)
主引用文献	Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides Bioorg.Med.Chem.Lett., 19, 2009

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BU of 3h59 by Molmil

Hepatitis C virus polymerase NS5B with thiazine inhibitor 2
分子名称:	N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
著者	Harris, S.F, Ghate, M.
登録日	2009-04-21
公開日	2009-09-08
最終更新日	2011-07-13
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids Bioorg.Med.Chem.Lett., 19, 2009

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BU of 3g86 by Molmil

Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor
分子名称:	N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, NICKEL (II) ION, RNA-directed RNA polymerase
著者	Harris, S.F, Ghate, M.
登録日	2009-02-11
公開日	2009-09-08
最終更新日	2023-09-06
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure-activity relationships of benzothiazine-substituted quinolinediones Bioorg.Med.Chem.Lett., 19, 2009

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BU of 3h5s by Molmil

Hepatitis C virus polymerase NS5B with saccharin inhibitor
分子名称:	(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase
著者	Harris, S.F, Wong, A.
登録日	2009-04-22
公開日	2009-09-08
最終更新日	2011-07-13
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides Bioorg.Med.Chem.Lett., 19, 2009

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BU of 7p2g by Molmil

Identification of low micromolar SARS-CoV-2 Mpro inhibitors from hits identified by in silico screens
分子名称:	(4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide, 3C-like proteinase
著者	Rempel, S, Halazonetis, T.D.
登録日	2021-07-05
公開日	2022-05-04
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2.5 Å)
主引用文献	Non-covalent SARS-CoV-2 M pro inhibitors developed from in silico screen hits. Sci Rep, 12, 2022

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BU of 7fym by Molmil

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
分子名称:	5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者	Ehler, A, Benz, J, Obst, U, Mohr, P, Rudolph, M.G.
登録日	2023-04-27
公開日	2023-06-14
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.21 Å)
主引用文献	Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published

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BU of 7fy5 by Molmil

Crystal Structure of human FABP4 in complex with 2,5,5-trimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
分子名称:	3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid, FORMIC ACID, Fatty acid-binding protein, ...
著者	Ehler, A, Benz, J, Obst, U, Mohr, P, Rudolph, M.G.
登録日	2023-04-27
公開日	2023-06-14
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.12 Å)
主引用文献	Crystal Structure of a human FABP4 complex To be published

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BU of 7g0g by Molmil

Crystal Structure of human FABP4 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
分子名称:	5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid, FORMIC ACID, Fatty acid-binding protein, ...
著者	Ehler, A, Benz, J, Obst, U, Mohr, P, Rudolph, M.G.
登録日	2023-04-27
公開日	2023-06-14
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.12 Å)
主引用文献	Crystal Structure of a human FABP4 complex To be published

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