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5VIL
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 6)
分子名称:Mitogen-activated protein kinase kinase kinase 5, 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide, DIMETHYL SULFOXIDE
著者Jasti, J., Chang, J., Kurumbail, R.
登録日2017-04-17
公開日2018-01-17
最終更新日2018-01-31
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
5VIO
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 13)
分子名称:Mitogen-activated protein kinase kinase kinase 5, 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
著者Jasti, J., Chang, J., Kurumbail, R.
登録日2017-04-17
公開日2018-01-17
最終更新日2018-01-31
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
3TUC
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH 1-BENZYL-N-(5-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PYRIDIN-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
分子名称:Tyrosine-protein kinase SYK, 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
著者Lovering, F., McDonald, J., Whitlock, G., Glossop, P., Phillips, C., Sabnis, Y., Ryan, M., Fitz, L., Lee, J., Chang, J.S., Han, S., Kurumbail, R., Thorarenson, A.
登録日2011-09-16
公開日2012-08-29
最終更新日2012-10-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
3TUD
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH N-(4-METHYL-3-(8-METHYL-7-OXO-2-(PHENYLAMINO)-7,8-DIHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL)PHENYL)-3-(TRIFLUOROMETHYL)BENZAMIDE
分子名称:Tyrosine-protein kinase SYK, N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
著者Lovering, F., McDonald, J., Whitlock, G., Glossop, P., Phillips, C., Sabnis, Y., Ryan, M., Fitz, L., Lee, J., Chang, J.S., Han, S., Kurumbail, R., Thorarenson, A.
登録日2011-09-16
公開日2012-08-29
最終更新日2012-10-17
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
4HCT
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 52
分子名称:Tyrosine-protein kinase ITK/TSK, 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
著者Zapf, C.W., Gerstenberger, B.S., Xing, L., Limburg, D.C., Anderson, D.R., Caspers, N., Han, S., Aulabaugh, A., Kurumbail, R., Shakya, S., Li, X., Spaulding, V., Czerwinski, R.M., Seth, N., Medley, Q.G.
登録日2012-10-01
公開日2012-11-14
最終更新日2013-01-02
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
1CX2
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558
分子名称:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Kurumbail, R., Stallings, W.
登録日1996-12-17
公開日1997-12-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3PGH
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN
分子名称:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Kurumbail, R., Stallings, W.
登録日1996-12-18
公開日1997-12-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
4COX
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN
分子名称:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Kurumbail, R., Stallings, W.
登録日1996-12-18
公開日1997-12-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
5COX
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UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2)
分子名称:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE
著者Kurumbail, R., Stallings, W.
登録日1996-12-18
公開日1997-12-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
6COX
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP
分子名称:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Kurumbail, R., Stallings, W.
登録日1996-12-18
公開日1997-12-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3HP2
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIDINONE COMPOUND
分子名称:Mitogen-activated protein kinase 14, 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
著者Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
登録日2009-06-03
公開日2009-09-29
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3HP5
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIMIDOPYRIDAZINONE COMPOUND
分子名称:Mitogen-activated protein kinase 14, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
著者Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
登録日2009-06-03
公開日2009-09-29
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
5JFS
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-00593174
分子名称:High affinity nerve growth factor receptor, N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
著者Jayasankar, J., Brown, D., Skerratt, S., Kurumbail, R.
登録日2016-04-19
公開日2017-03-01
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
5JFV
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-05206283
分子名称:High affinity nerve growth factor receptor, N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
著者Jayasankar, J., Kurumbail, R., Brown, D., Skerratt, S.
登録日2016-04-19
公開日2017-03-01
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
5JFW
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-05247452
分子名称:High affinity nerve growth factor receptor, 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
著者Jayasankar, J., Kurumbail, R., Skerratt, S., Brown, D.
登録日2016-04-19
公開日2017-03-01
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
5JFX
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-06273340
分子名称:High affinity nerve growth factor receptor, N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
著者Jayasankar, J., Kurumbail, R., Skerratt, S., Brown, D.
登録日2016-04-19
公開日2017-03-01
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
3T9T
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CRYSTAL STRUCTURE OF BTK MUTANT (F435T,K596R) COMPLEXED WITH IMIDAZO[1,5-A]QUINOXALINE
分子名称:Tyrosine-protein kinase ITK/TSK, (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL
著者Han, S., Caspers, N.
登録日2011-08-03
公開日2011-10-12
最終更新日2011-10-26
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21, 2011
3TUB
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH 1-(5-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PYRIDIN-2-YL)-3-((1R,2S)-2-PHENYLCYCLOPROPYL)UREA
分子名称:Tyrosine-protein kinase SYK, 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
著者Han, S.
登録日2011-09-16
公開日2012-08-29
最終更新日2012-10-17
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
4HCU
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CRYSTAL STRUCTURE OF ITK IN COMPLEXT WITH COMPOUND 40
分子名称:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
著者Han, S., Caspers, N.
登録日2012-10-01
公開日2012-11-14
最終更新日2013-01-02
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCV
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 53
分子名称:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
著者Han, S., Caspers, N.
登録日2012-10-01
公開日2012-11-14
最終更新日2013-01-02
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012