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6CKX
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STRUCTURE OF CDK12/CYCK IN COMPLEX WITH A SMALL MOLECULE INHIBITOR N-(4-(1-METHYL-1H-PYRAZOL-4-YL)PHENYL)-N-((1R,4R)-4-(QUINAZOLIN-2-YLAMINO)CYCLOHEXYL)ACETAMIDE
分子名称:Cyclin-dependent kinase 12, Cyclin-K, MAGNESIUM ION, ...
著者Klein, M.G.
登録日2018-03-01
公開日2018-08-29
最終更新日2018-09-26
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors.
J. Med. Chem., 61, 2018
6C4D
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STRUCTURE BASED DESIGN OF RIP1 KINASE INHIBITORS
分子名称:Receptor-interacting serine/threonine-protein kinase 1, (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
著者Saikatendu, K.S., Yoshikawa, M.
登録日2018-01-11
公開日2018-03-21
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships.
J. Med. Chem., 61, 2018
6C3E
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CRYSTAL STRUCTURE OF RIP1 KINASE BOUND TO INHIBITOR
分子名称:Receptor-interacting serine/threonine-protein kinase 1, 2-benzyl-5-nitro-1H-benzimidazole
著者Saikatendu, K.S., Yoshikawa, M.
登録日2018-01-09
公開日2018-03-21
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships.
J. Med. Chem., 61, 2018
5VP0
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DISCOVERY OF CLINICAL CANDIDATE N-{(1S)-1-[3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL]-2-METHOXYETHYL}-7-METHOXY-2-OXO-2,3-DIHYDROPYRIDO[2,3-B]PYRAZINE-4(1H)-CARBOXAMIDE (TAK-915), A HIGHLY POTENT, SELECTIVE, AND BRAIN-PENETRATING PHOSPHODIESTERASE 2A INHIBITOR FOR THE TREATMENT OF COGNITIVE DISORDERS
分子名称:cGMP-dependent 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ...
著者Hoffman, I.D.
登録日2017-05-03
公開日2017-08-23
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
5VP1
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DISCOVERY OF CLINICAL CANDIDATE N-{(1S)-1-[3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL]-2-METHOXYETHYL}-7-METHOXY-2-OXO-2,3-DIHYDROPYRIDO[2,3-B]PYRAZINE-4(1H)-CARBOXAMIDE (TAK-915), A HIGHLY POTENT, SELECTIVE, AND BRAIN-PENETRATING PHOSPHODIESTERASE 2A INHIBITOR FOR THE TREATMENT OF COGNITIVE DISORDERS
分子名称:cGMP-dependent 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ...
著者Hoffman, I.D.
登録日2017-05-03
公開日2017-12-27
最終更新日2018-05-23
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.
Chem. Pharm. Bull., 65, 2017
5UVC
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DESIGN, SYNTHESIS, AND EVALUATION OF THE FIRST SELECTIVE AND POTENT G-PROTEIN-COUPLED RECEPTOR KINASE 2 (GRK2) INHIBITOR FOR THE POTENTIAL TREATMENT OF HEART FAILURE
分子名称:Beta-adrenergic receptor kinase 1, N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide, SULFATE ION
著者Hoffman, I.D., Lawson, J.D.
登録日2017-02-20
公開日2017-07-26
最終更新日2017-09-06
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.
J. Med. Chem., 60, 2017
5UUU
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DESIGN, SYNTHESIS, AND EVALUATION OF THE FIRST SELECTIVE AND POTENT G-PROTEIN-COUPLED RECEPTOR KINASE 2 (GRK2) INHIBITOR FOR THE POTENTIAL TREATMENT OF HEART FAILURE
分子名称:Beta-adrenergic receptor kinase 1, 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide, SULFATE ION, ...
著者Hoffman, I.D., Lawson, J.D.
登録日2017-02-17
公開日2017-07-26
最終更新日2017-09-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.
J. Med. Chem., 60, 2017
5TA6
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CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A NOVEL 5,6-DIHYDROIMIDAZOLO[1,5-F]PTERIDINE INHIBITOR.
分子名称:Serine/threonine-protein kinase PLK1, 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ZINC ION
著者Skene, R.J., Hosfield, D.J.
登録日2016-09-09
公開日2017-02-22
最終更新日2017-03-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5TA8
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CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A NOVEL 5,6-DIHYDROIMIDAZOLO[1,5-F]PTERIDINE INHIBITOR
分子名称:Serine/threonine-protein kinase PLK1, ZINC ION, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
著者Skene, R.J., Hosfield, D.J.
登録日2016-09-09
公開日2017-02-22
最終更新日2017-03-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5IZR
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2 IN COMPLEX WITH METHYL GAMMA-LINOLENYL FLUOROPHOSPHONATE INHIBITOR AND TERBIUM CHLORIDE
分子名称:Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate, TERBIUM(III) ION
著者Wang, H., Klein, M.G.
登録日2016-03-25
公開日2016-06-08
最終更新日2016-06-22
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5IZ5
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2
分子名称:Cytosolic phospholipase A2 delta, SULFATE ION
著者Wang, H., Klein, M.G.
登録日2016-03-24
公開日2016-06-08
最終更新日2016-06-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5IXC
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2 IN COMPLEX WITH METHYL GAMMA-LINOLENYL FLUOROPHOSPHONATE
分子名称:Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate, BARIUM ION
著者Wang, H., Klein, M.G.
登録日2016-03-23
公開日2016-06-08
最終更新日2016-06-22
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5F9E
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STRUCTURE OF PROTEIN KINASE C THETA WITH COMPOUND 10: 2,2-DIMETHYL-7-(2-OXIDANYLIDENE-3~{H}-IMIDAZO[4,5-B]PYRIDIN-1-YL)-1-(PHENYLMETHYL)-3~{H}-QUINAZOLIN-4-ONE
分子名称:Protein kinase C theta type, 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
著者Klein, M.
登録日2015-12-09
公開日2016-05-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKC theta inhibitors.
Bioorg.Med.Chem., 24, 2016
4ZYO
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CRYSTAL STRUCTURE OF HUMAN INTEGRAL MEMBRANE STEAROYL-COA DESATURASE WITH SUBSTRATE
分子名称:Acyl-CoA desaturase, ZINC ION, STEAROYL-COENZYME A, ...
著者Wang, H., Klein, M.G., Lane, W., Snell, G., Levin, I., Li, K., Zou, H., Sang, B.-C.
登録日2015-05-21
公開日2015-06-17
最終更新日2015-07-29
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Crystal structure of human stearoyl-coenzyme A desaturase in complex with substrate.
Nat.Struct.Mol.Biol., 22, 2015
4YUU
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CRYSTAL STRUCTURE OF OXYGEN-EVOLVING PHOTOSYSTEM II FROM A RED ALGA
分子名称:Photosystem II protein D1, Photosystem II CP47 reaction center protein, Photosystem II CP43 reaction center protein, ...
著者Ago, H., Shen, J.-R.
登録日2015-03-19
公開日2016-01-20
最終更新日2016-03-23
実験手法X-RAY DIFFRACTION (2.770004 Å)
主引用文献Novel Features of Eukaryotic Photosystem II Revealed by Its Crystal Structure Analysis from a Red Alga
J.Biol.Chem., 291, 2016
4J52
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CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A PYRIMIDODIAZEPINONE INHIBITOR
分子名称:Serine/threonine-protein kinase PLK1, 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ZINC ION, ...
著者Hosfield, D.J., Skene, R.J.
登録日2013-02-07
公開日2013-05-29
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
4J53
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CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH TAK-960
分子名称:Serine/threonine-protein kinase PLK1, ZINC ION, ACETATE ION, ...
著者Hosfield, D.J., Skene, R.J.
登録日2013-02-07
公開日2013-05-29
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
3ZCL
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X-RAY STRUCTURE OF C-MET KINASE IN COMPLEX WITH INHIBITOR (S)-3-(1-(1H-PYRROLO(2,3-B)PYRIDIN-3-YL)ETHYL)-N-ISOPROPYL-(1,2,4)TRIAZOLO(4,3- B)PYRIDAZIN-6-AMINE
分子名称:HEPATOCYTE GROWTH FACTOR RECEPTOR, (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
著者McTigue, M., Grodsky, N., Ryan, K.
登録日2012-11-20
公開日2013-11-27
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
3ZC5
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X-RAY STRUCTURE OF C-MET KINASE IN COMPLEX WITH INHIBITOR (S)-6-(1-(6- (1-METHYL-1H-PYRAZOL-4-YL)-(1,2,4)TRIAZOLO(4,3-B)PYRIDAZIN-3-YL)ETHYL) QUINOLINE.
分子名称:HEPATOCYTE GROWTH FACTOR RECEPTOR, 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
著者McTigue, M., Grodsky, N., Ryan, K.
登録日2012-11-15
公開日2013-11-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
3ZBX
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X-RAY STRUCTURE OF C-MET KINASE IN COMPLEX WITH INHIBITOR 6-((6-(4- FLUOROPHENYL)-(1,2,4)TRIAZOLO(4,3-B)(1,2,4)TRIAZIN-3-YL)METHYL) QUINOLINE.
分子名称:HEPATOCYTE GROWTH FACTOR RECEPTOR, 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
著者McTigue, M., Wickersham, J., Ryan, K.
登録日2012-11-13
公開日2013-11-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
4AP7
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CRYSTAL STRUCTURE OF C-MET KINASE DOMAIN IN COMPLEX WITH 4-((6-(4- FLUOROPHENYL)-(1,2,4)TRIAZOLO(4,3-B)(1,2,4)TRIAZIN-3-YL)METHYL)PHENOL
分子名称:HEPATOCYTE GROWTH FACTOR RECEPTOR, 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
著者McTigue, M., Wickersham, J.
登録日2012-03-30
公開日2012-09-26
最終更新日2012-10-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AOI
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CRYSTAL STRUCTURE OF C-MET KINASE DOMAIN IN COMPLEX WITH 4-(3-((1H- PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-(1,2,4)TRIAZOLO(4,3-B)(1,2,4) TRIAZIN-6-YL)BENZONITRILE
分子名称:HEPATOCYTE GROWTH FACTOR RECEPTOR, 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
著者McTigue, M., Grodsky, N., Ryan, K., Cui, J.J.
登録日2012-03-27
公開日2012-09-26
最終更新日2012-10-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
3V1S
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SCAFFOLD TAILORING BY A NEWLY DETECTED PICTET-SPENGLERASE AC-TIVITY OF STRICTOSIDINE SYNTHASE (STR1): FROM THE COMMON TRYP-TOLINE SKELETON TO THE RARE PIPERAZINO-INDOLE FRAMEWORK
分子名称:Strictosidine synthase, 2-(1H-indol-1-yl)ethanamine
著者Wu, F., Zhu, H., Sun, L., Rajendran, C., Wang, M., Ren, X., Panjikar, S., Cherkasov, A., Zou, H., Stoeckigt, J.
登録日2011-12-10
公開日2012-02-29
実験手法X-RAY DIFFRACTION (2.328 Å)
主引用文献Scaffold Tailoring by a Newly Detected Pictet-Spenglerase Activity of Strictosidine Synthase: From the Common Tryptoline Skeleton to the Rare Piperazino-indole Framework
J.Am.Chem.Soc., 134, 2012
3ZZE
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CRYSTAL STRUCTURE OF C-MET KINASE DOMAIN IN COMPLEX WITH N'-((3Z)-4- CHLORO-7-METHYL-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-2-(4- HYDROXYPHENYL)PROPANOHYDRAZIDE
分子名称:HEPATOCYTE GROWTH FACTOR RECEPTOR, (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
著者McTigue, M., Deng, Y., Ryan, K., Cui, J.J.
登録日2011-08-31
公開日2011-09-14
最終更新日2012-10-10
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
3ZXZ
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X-RAY STRUCTURE OF PF-04217903 BOUND TO THE KINASE DOMAIN OF C-MET
分子名称:HEPATOCYTE GROWTH FACTOR RECEPTOR, 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
著者McTigue, M., Grodsky, N., Ryan, K., Cui, J.J.
登録日2011-08-16
公開日2011-08-31
最終更新日2012-10-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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