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6DF6
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BU of 6df6 by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab
分子名称: (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL
著者Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C.
登録日2018-05-14
公開日2019-02-20
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
6E4F
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BU of 6e4f by Molmil
Crystal structure of ARQ 531 in complex with the kinase domain of BTK
分子名称: 1,2-ETHANEDIOL, 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol, IMIDAZOLE, ...
著者Eathiraj, S.
登録日2018-07-17
公開日2018-09-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation.
Cancer Discov, 8, 2018
6DFN
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BU of 6dfn by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa
分子名称: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ...
著者Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C.
登録日2018-05-15
公開日2019-02-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
3L13
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BU of 3l13 by Molmil
Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors
分子名称: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
著者Murray, J.M, Wiesmann, C.
登録日2009-12-10
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
3L17
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Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
分子名称: 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2009-12-10
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
3L16
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BU of 3l16 by Molmil
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
分子名称: 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2009-12-10
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
8EXL
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BU of 8exl by Molmil
Crystal structure of PI3K-alpha in complex with taselisib
分子名称: 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
登録日2022-10-25
公開日2022-11-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.989 Å)
主引用文献Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXO
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BU of 8exo by Molmil
Crystal structure of PI3K-alpha in complex with compound 19
分子名称: 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
登録日2022-10-25
公開日2022-11-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXU
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BU of 8exu by Molmil
Crystal structure of PI3K-alpha in complex with compound 30
分子名称: (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
登録日2022-10-25
公開日2022-11-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXV
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BU of 8exv by Molmil
Crystal structure of PI3K-alpha in complex with compound 32
分子名称: N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
登録日2022-10-25
公開日2022-11-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
3NZU
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BU of 3nzu by Molmil
Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase
分子名称: 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2010-07-16
公開日2010-12-29
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 20, 2010
3NZS
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BU of 3nzs by Molmil
Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase
分子名称: 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2010-07-16
公開日2010-12-29
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 20, 2010
3R7Q
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BU of 3r7q by Molmil
Structure-based design of thienobenzoxepin inhibitors of PI3- kinase
分子名称: N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2011-03-22
公開日2011-08-03
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21, 2011
3R7R
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BU of 3r7r by Molmil
Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase
分子名称: 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2011-03-22
公開日2011-08-03
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21, 2011
4J6I
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BU of 4j6i by Molmil
Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform
分子名称: 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Rouge, L, Wu, P.
登録日2013-02-11
公開日2013-08-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform.
Bioorg.Med.Chem.Lett., 23, 2013
4O19
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BU of 4o19 by Molmil
The crystal structure of a mutant NAMPT (G217V)
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O1C
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BU of 4o1c by Molmil
The crystal structures of a mutant NAMPT H191R
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.092 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O14
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Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.871 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O15
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BU of 4o15 by Molmil
The crystal structure of a mutant NAMPT (S165F) in complex with GNE-618
分子名称: 1,2-ETHANEDIOL, N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, ...
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O16
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Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors
分子名称: 1,2-ETHANEDIOL, 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium, Nicotinamide phosphoribosyltransferase, ...
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.783 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O17
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BU of 4o17 by Molmil
Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O1A
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BU of 4o1a by Molmil
The crystal structure of the mutant NAMPT G217R
分子名称: 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4O28
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BU of 4o28 by Molmil
Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors
分子名称: 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide, Nicotinamide phosphoribosyltransferase, ...
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-17
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
4JIA
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JAK2 kinase (JH1 domain) in complex with compound 9
分子名称: 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine, GLYCEROL, Tyrosine-protein kinase JAK2
著者Eigenbrot, C, Ultsch, M.
登録日2013-03-05
公開日2013-08-07
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4O1B
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BU of 4o1b by Molmil
The crystal structure of a mutant NAMPT (G217R) in complex with an inhibitor APO866
分子名称: (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ...
著者Oh, A, Coons, M, Brillantes, B, Wang, W.
登録日2013-12-15
公開日2014-10-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014

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