Author results

4EHR
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CRYSTAL STRUCTURE OF BCL-XL COMPLEX WITH 4-(5-BUTYL-3-(HYDROXYMETHYL)-1-PHENYL-1H-PYRAZOL-4-YL)-3-(3,4-DIHYDRO-2(1H)-ISOQUINOLINYLCARBONYL)-N-((2-(TRIMETHYLSILYL)ETHYL)SULFONYL)BENZAMIDE
分子名称:Bcl-2-like protein 1, 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide, IMIDAZOLE
著者Schroeder, G.M., Wei, D., Banfi, P., Cai, Z., Lippy, J., Menichincheri, M., Modugno, M., Naglich, J., Penhallow, B., Perez, H.L., Sack, J., Schmidt, R.J., Tebben, A., Yan, C., Zhang, L., Galvani, A., Lombardo, L.J., Borzilleri, R.M.
登録日2012-04-03
公開日2012-06-06
最終更新日2012-06-13
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
3CE3
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH A PYRROLOPYRIDINEPYRIDONE BASED INHIBITOR
分子名称:Hepatocyte growth factor receptor, 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
著者Sack, J.
登録日2008-02-28
公開日2008-08-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of pyrrolopyridine-pyridone based inhibitors of Met kinase: synthesis, X-ray crystallographic analysis, and biological activities.
J.Med.Chem., 51, 2008
3F82
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CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH N-(4-(2-AMINO-3-CHLOROPYRIDIN-4-YLOXY)-3-FLUOROPHENYL)-4-ETHOXY-1-(4-FLUOROPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
分子名称:hepatocyte growth factor receptor, N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
著者Sack, J.
登録日2008-11-11
公開日2009-03-31
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily
J.Med.Chem., 52, 2009
5CF4
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF5
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2015-09-02
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF6
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5VLR
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CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
分子名称:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
著者Sack, J.S.
登録日2017-04-26
公開日2017-06-07
最終更新日2017-07-05
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
2REW
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CRYSTAL STRUCTURE OF PPARALPHA LIGAND BINDING DOMAIN WITH BMS-631707
分子名称:Peroxisome proliferator-activated receptor alpha, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID
著者Muckelbauer, J.
登録日2007-09-27
公開日2007-11-27
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators
To be Published
5CF8
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
分子名称:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
著者Sack, J.S.
登録日2015-07-08
公開日2015-08-26
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015
5QIK
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TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-FLUOROPYRIDIN-3-YL)-4-OXO-4,5,6,7-TETRAHYDRO-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE
分子名称:TGF-beta receptor type-1, N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide, GLYCEROL
著者Sheriff, S.
登録日2018-08-05
公開日2018-10-31
最終更新日2018-12-26
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
5QIL
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TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE
分子名称:TGF-beta receptor type-1, N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
著者Sheriff, S.
登録日2018-08-05
公開日2018-10-31
最終更新日2018-12-26
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
5QIM
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TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(5-METHOXYPYRIDIN-2-YL)-1H-PYRROLO[3,2-B] PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE
分子名称:TGF-beta receptor type-1, N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide, GLYCEROL
著者Sheriff, S.
登録日2018-08-05
公開日2018-10-31
最終更新日2018-12-26
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
5QIN
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TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN IN COMPLEX WITH N- {4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2- YL]PYRIDIN-2-YL}ACETAMIDE
分子名称:TGF-beta receptor type-2, N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide, MAGNESIUM ION, ...
著者Sheriff, S.
登録日2018-08-05
公開日2018-10-31
最終更新日2018-12-26
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
6B8Y
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TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-(3-FLUOROPYRIDIN-4-YL)-2-[6-(TRIFLUOROMETHYL)PYRIDIN-2-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
分子名称:TGF-beta receptor type-1, N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
著者Sheriff, S.
登録日2017-10-09
公開日2018-02-07
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Heterobicyclic inhibitors of transforming growth factor beta receptor I (TGF beta RI).
Bioorg. Med. Chem., 26, 2018
3BC5
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X-RAY CRYSTAL STRUCTURE OF HUMAN PPAR GAMMA WITH 2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID
分子名称:Peroxisome proliferator-activated receptor gamma, (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
著者Muckelbauer, J.K.
登録日2007-11-12
公開日2008-11-18
最終更新日2017-08-23
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists.
Bioorg.Med.Chem.Lett., 19, 2009
3Q32
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STRUCTURE OF JANUS KINASE 2 WITH A PYRROLOTRIAZINE INHIBITOR
分子名称:Tyrosine-protein kinase JAK2, 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
著者Sack, J.S.
登録日2010-12-21
公開日2011-02-16
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Pyrrolo[1,2-f]triazines as JAK2 inhibitors: Achieving potency and selectivity for JAK2 over JAK3.
Bioorg.Med.Chem.Lett., 21, 2011
4AQ3
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HUMAN BCL-2 WITH PHENYLACYLSULFONAMIDE INHIBITOR
分子名称:APOPTOSIS REGULATOR BCL-2, BCL-2-LIKE PROTEIN 1, N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
著者Bertrand, J.A., Fasolini, M., Modugno, M.
登録日2012-04-12
公開日2012-06-06
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of a Phenylacylsulfonamide Series of Dual Bcl-2/Bcl-Xl Antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
4ZIM
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR
分子名称:Tyrosine-protein kinase JAK2, 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
著者Sack, J.S.
登録日2015-04-28
公開日2015-06-03
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5F94
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CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH COMPOUND 15: 2-[(CYCLOPROPYLCARBONYL)AMINO]-N-(4-METHOXYPYRIDIN-3-YL)PYRIDINE-4-CARBOXAMIDE
分子名称:Glycogen synthase kinase-3 beta, 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
著者Lewis, H.A., Kish, K., Luo, G., Dubowchick, G.M.
登録日2015-12-09
公開日2016-02-03
最終更新日2016-02-24
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
5F95
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CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH COMPOUND 18: 2-[(CYCLOPROPYLCARBONYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIDINE-4-CARBOXAMIDE
分子名称:Glycogen synthase kinase-3 beta, 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
著者Lewis, H.A., Kish, K., Luo, G., Dubowchick, G.M.
登録日2015-12-09
公開日2016-02-03
最終更新日2016-02-24
実験手法X-RAY DIFFRACTION (2.525 Å)
主引用文献Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
J.Med.Chem., 59, 2016
3KDT
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CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATEDECEPTOR ALPHA (PPARALPHA) COMPLEX WITH N-3-((2-(4-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL)METHOXY)BENZYL)-N-(METHOXYCARBONYL)GLYCINE
分子名称:Peroxisome proliferator-activated receptor alpha, N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine
著者Muckelbauer, J.K.
登録日2009-10-23
公開日2010-04-28
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of an oxybenzylglycine based peroxisome proliferator activated receptor alpha selective agonist 2-((3-((2-(4-chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid (BMS-687453).
J.Med.Chem., 53, 2010
3KDU
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CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATEDECEPTOR ALPHA (PPARALPHA) COMPLEX WITH N-3-((2-(4-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL)METHOXY)BENZYL)-N-((4-METHYLPHENOXY)CARBONYL)GLYCINE
分子名称:Peroxisome proliferator-activated receptor alpha, N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
著者Muckelbauer, J.K.
登録日2009-10-23
公開日2010-04-28
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Discovery of an oxybenzylglycine based peroxisome proliferator activated receptor alpha selective agonist 2-((3-((2-(4-chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid (BMS-687453).
J.Med.Chem., 53, 2010