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4UWL
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BU of 4uwl by Molmil
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
分子名称: (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION
著者Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
登録日2014-08-12
公開日2014-11-26
最終更新日2015-01-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
4UWK
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Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
分子名称: (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ...
著者Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
登録日2014-08-12
公開日2014-11-26
最終更新日2015-01-21
実験手法X-RAY DIFFRACTION (2.83 Å)
主引用文献Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
4UWH
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Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
分子名称: (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION
著者Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
登録日2014-08-12
公開日2014-11-26
最終更新日2015-01-21
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
4UWF
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Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
分子名称: (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3
著者Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
登録日2014-08-12
公開日2014-11-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
4UWG
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Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
分子名称: (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION
著者Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
登録日2014-08-12
公開日2014-11-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
1YBG
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MurA inhibited by a derivative of 5-sulfonoxy-anthranilic acid
分子名称: N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID, UDP-N-acetylglucosamine 1-carboxyvinyltransferase
著者Eschenburg, S, Priestman, M.A, Abdul-Latif, F.A, Delachaume, C, Fassy, F, Schonbrunn, E.
登録日2004-12-20
公開日2005-02-15
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献A Novel Inhibitor That Suspends the Induced Fit Mechanism of UDP-N-acetylglucosamine Enolpyruvyl Transferase (MurA).
J.Biol.Chem., 280, 2005
1HM8
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CRYSTAL STRUCTURE OF S.PNEUMONIAE N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE, GLMU, BOUND TO ACETYL COENZYME A
分子名称: ACETYL COENZYME *A, CALCIUM ION, UDP-N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE
著者Sulzenbacher, G, Gal, L, Peneff, C, Fassy, F, Bourne, Y.
登録日2000-12-05
公開日2001-11-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structure of Streptococcus pneumoniae N-acetylglucosamine-1-phosphate uridyltransferase bound to acetyl-coenzyme A reveals a novel active site architecture.
J.Biol.Chem., 276, 2001
1HM0
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BU of 1hm0 by Molmil
CRYSTAL STRUCTURE OF S.PNEUMONIAE N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE, GLMU
分子名称: CALCIUM ION, N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE
著者Sulzenbacher, G, Gal, L, Peneff, C, Fassy, F, Bourne, Y.
登録日2000-12-04
公開日2001-11-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of Streptococcus pneumoniae N-acetylglucosamine-1-phosphate uridyltransferase bound to acetyl-coenzyme A reveals a novel active site architecture.
J.Biol.Chem., 276, 2001
1HM9
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CRYSTAL STRUCTURE OF S.PNEUMONIAE N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE, GLMU, BOUND TO ACETYL COENZYME A AND UDP-N-ACETYLGLUCOSAMINE
分子名称: ACETYL COENZYME *A, CALCIUM ION, UDP-N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE, ...
著者Sulzenbacher, G, Gal, L, Peneff, C, Fassy, F, Bourne, Y.
登録日2000-12-05
公開日2001-11-30
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of Streptococcus pneumoniae N-acetylglucosamine-1-phosphate uridyltransferase bound to acetyl-coenzyme A reveals a novel active site architecture.
J.Biol.Chem., 276, 2001
4OYS
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CRYSTAL STRUCTURE OF VPS34 IN COMPLEX WITH SAR405.
分子名称: (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one, Phosphatidylinositol 3-kinase catalytic subunit type 3, SULFATE ION
著者Mathieu, M, Marquette, J.p.
登録日2014-02-13
公開日2014-10-22
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献A highly potent and selective Vps34 inhibitor alters vesicle trafficking and autophagy.
Nat.Chem.Biol., 10, 2014
7A1Y
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KRASG12C GDP form in complex with Cpd2
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Mathieu, M, Steier, V.
登録日2020-08-14
公開日2021-10-13
最終更新日2022-01-12
実験手法X-RAY DIFFRACTION (2.004 Å)
主引用文献KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
7A1X
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KRASG12C GDP form in complex with Cpd1
分子名称: 3-(imidazol-1-ylmethyl)-1~{H}-indole, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Mathieu, M, Steier, V.
登録日2020-08-14
公開日2021-10-13
最終更新日2022-01-12
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
7A1W
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KRASG12C GDP form in complex with Cpd3
分子名称: GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ...
著者Mathieu, M, Steier, V.
登録日2020-08-14
公開日2021-10-13
最終更新日2022-01-12
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
7A47
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KRASG12C GDP form in complex with Cpd4
分子名称: GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
著者Bertrand, T, Steier, V.
登録日2020-08-19
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
2YKI
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Tricyclic series of Hsp90 inhibitors
分子名称: 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Dupuy, A, Vallee, F.
登録日2011-05-27
公開日2011-10-19
最終更新日2018-06-13
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YJX
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Tricyclic series of Hsp90 inhibitors
分子名称: 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Dupuy, A, Vallee, F.
登録日2011-05-24
公開日2011-10-19
最終更新日2011-11-02
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YK2
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Tricyclic series of Hsp90 inhibitors
分子名称: 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one, 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Dupuy, A, Vallee, F.
登録日2011-05-25
公開日2011-10-19
最終更新日2011-11-02
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YK9
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Tricyclic series of Hsp90 inhibitors
分子名称: 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Dupuy, A, Vallee, F.
登録日2011-05-26
公開日2011-10-26
最終更新日2011-11-02
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YKB
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Tricyclic series of Hsp90 inhibitors
分子名称: HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE
著者Dupuy, A, Vallee, F.
登録日2011-05-26
公開日2011-10-19
最終更新日2011-11-02
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YKC
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Tricyclic series of Hsp90 inhibitors
分子名称: HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE
著者Dupuy, A, Vallee, F.
登録日2011-05-26
公開日2011-10-19
最終更新日2011-11-02
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YJW
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Tricyclic series of Hsp90 inhibitors
分子名称: 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Dupuy, A, Vallee, F.
登録日2011-05-24
公開日2011-10-19
最終更新日2011-11-02
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YKJ
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Tricyclic series of Hsp90 inhibitors
分子名称: 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Dupuy, A, Vallee, F.
登録日2011-05-27
公開日2011-10-19
最終更新日2018-06-13
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
2YKE
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Tricyclic series of Hsp90 inhibitors
分子名称: HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide
著者Dupuy, A, Vallee, F.
登録日2011-05-26
公開日2011-10-19
最終更新日2017-04-19
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
1JVG
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CRYSTAL STRUCTURE OF HUMAN AGX2 COMPLEXED WITH UDPGALNAC
分子名称: GLCNAC1P URIDYLTRANSFERASE, URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE
著者Peneff, C, Bourne, Y.
登録日2001-08-30
公開日2002-08-30
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structures of two human pyrophosphorylase isoforms in complexes with UDPGlc(Gal)NAc: role of the alternatively spliced insert in the enzyme oligomeric assembly and active site architecture.
EMBO J., 20, 2001
1JV1
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CRYSTAL STRUCTURE OF HUMAN AGX1 COMPLEXED WITH UDPGLCNAC
分子名称: GlcNAc1P uridyltransferase isoform 1: AGX1, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
著者Peneff, C, Bourne, Y.
登録日2001-08-28
公開日2002-08-28
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structures of two human pyrophosphorylase isoforms in complexes with UDPGlc(Gal)NAc: role of the alternatively spliced insert in the enzyme oligomeric assembly and active site architecture.
EMBO J., 20, 2001

 

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