Author results

6CPW
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DISCOVERY OF 3(S)-THIOMETHYL PYRROLIDINE ERK INHIBITORS FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
Authors:Hruza, A., Hruza, A.
Deposit date:2018-03-14
Release date:2018-05-23
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
4YZU
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RAPID DEVELOPMENT OF TWO FACTOR IXA INHIBITORS FROM HIT TO LEAD
Descriptor:Coagulation factor IX, N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide, SODIUM ION, ...
Authors:Hruza, A., Reichert, P.
Deposit date:2015-03-25
Release date:2015-05-20
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Rapid development of two factor IXa inhibitors from hit to lead.
Bioorg.Med.Chem.Lett., 25, 2015
4Z0K
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RAPID DEVELOPMENT OF TWO FACTOR IXA INHIBITORS FROM HIT TO LEAD
Descriptor:Coagulation factor IX, N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide, SODIUM ION, ...
Authors:Hruza, A., Reichert, P.
Deposit date:2015-03-26
Release date:2015-05-20
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Rapid development of two factor IXa inhibitors from hit to lead.
Bioorg.Med.Chem.Lett., 25, 2015
5KE0
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DISCOVERY OF 1-1H-PYRAZOLO 4,3-C PYRIDINE-6-YL UREA INHIBITORS OF EXTRACELLULAR SIGNAL REGULATED KINASE ERK FOR THE TREATMENT OF CANCERS
Descriptor:Mitogen-activated protein kinase 1, 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, SULFATE ION
Authors:Hruza, A., Lim, J.
Deposit date:2016-06-09
Release date:2016-07-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.
J.Med.Chem., 59, 2016
3MYG
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AURORA A KINASE COMPLEXED WITH SCH 1473759
Descriptor:Serine/threonine-protein kinase 6, TETRAETHYLENE GLYCOL, 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol
Authors:Hruza, A., Prosis, W., Ramanathan, L.
Deposit date:2010-05-10
Release date:2010-07-21
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core.
ACS Med Chem Lett, 1, 2010
3NRM
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IMIDAZO[1,2-A]PYRAZINE-BASED AURORA KINASE INHIBITORS
Descriptor:Serine/threonine-protein kinase 6, N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
Authors:Hruza, A.
Deposit date:2010-06-30
Release date:2010-08-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Discovery of imidazo[1,2-a]pyrazine-based Aurora kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
4ZAE
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DEVELOPMENT OF A NOVEL CLASS OF POTENT AND SELECTIVE FIXA INHIBITORS
Descriptor:Coagulation factor IX, 2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide, SODIUM ION, ...
Authors:Hruza, A., Reichert, P.
Deposit date:2015-04-13
Release date:2015-06-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Development of a novel class of potent and selective FIXa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5HD4
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DISSECTING THERAPEUTIC RESISTANCE TO ERK INHIBITION RAT WILD TYPE SCH772984 IN COMPLEX WITH (3R)-1-(2-OXO-2-{4-[4-(PYRIMIDIN-2-YL)PHENYL]PIPERAZIN-1-YL}ETHYL)-N-[3-(PYRIDIN-4-YL)-2H-INDAZOL-5-YL]PYRROLIDINE-3-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 1, (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, SULFATE ION, ...
Authors:Jha, S., Morris, E.J., Hruza, A., Mansueto, M.S., Schroeder, G., Arbanas, J., McMasters, D., Restaino, C.R., Dayananth, R., Black, S., Elsen, N.L., Mannarino, A., Cooper, A., Fawell, S., Zawel, L., Jayaraman, L., Samatar, A.A.
Deposit date:2016-01-04
Release date:2016-02-24
Last modified:2016-06-01
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
5HD7
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DISSECTING THERAPEUTIC RESISTANCE TO ERK INHIBITION RAT MUTANT SCH772984 IN COMPLEX WITH (3R)-1-(2-OXO-2-{4-[4-(PYRIMIDIN-2-YL)PHENYL]PIPERAZIN-1-YL}ETHYL)-N-[3-(PYRIDIN-4-YL)-2H-INDAZOL-5-YL]PYRROLIDINE-3-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 1, (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, SULFATE ION
Authors:Jha, S., Morris, E.J., Hruza, A., Mansueto, M.S., Schroeder, G., Arbanas, J., McMasters, D., Restaino, C.R., Dayananth, R., Black, S., Elsen, N.L., Mannarino, A., Cooper, A., Fawell, S., Zawel, L., Jayaraman, L., Samatar, A.A.
Deposit date:2016-01-04
Release date:2016-02-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
3UUO
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THE DISCOVERY OF POTENT, SELECTIVITY, AND ORALLY BIOAVAILABLE PYROZOLOQUINOLINES AS PDE10 INHIBITORS FOR THE TREATMENT OF SCHIZOPHRENIA
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, ...
Authors:Ho, G.D., Yang, S., Smotryski, J., Bercovici, A., Nechuta, T., Smith, E.M., McElroy, W., Tan, Z., Tulshian, D., Mckittrick, B., Greenlee, W.J., Hruza, A., Xiao, L., Rindgen, D., Guzzi, M., Zhang, X., Bleickardt, C., Mullins, D., Hodgson, R.
Deposit date:2011-11-28
Release date:2012-01-25
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
4DFF
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THE SAR DEVELOPMENT OF DIHYDROIMIDAZOISOQUINOLINE DERIVATIVES AS PHOSPHODIESTERASE 10A INHIBITORS FOR THE TREATMENT OF SCHIZOPHRENIA
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, MAGNESIUM ION, ZINC ION, ...
Authors:Ho, G.D., Seganish, W.M., Bercovici, A., Tulshian, D., Greenlee, W.J., Van Rijn, R., Hruza, A., Xiao, L., Rindgen, D., Mullins, D., Guzzi, M., Zhang, X., Bleichardt, C., Hodgson, R.
Deposit date:2012-01-23
Release date:2012-03-14
Last modified:2012-04-04
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
5TNT
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DISCOVERY OF NOVEL AMINOBENZISOXAZOLE DERIVATIVES AS ORALLY AVAILABLE FACTOR IXA INHIBITORS
Descriptor:Coagulation factor IX, N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide, SODIUM ION, ...
Authors:Sakurada, I., Endo, T., Hikita, K., Hirabayashi, T., Hosaka, Y., Kato, Y., Maeda, Y., Matsumoto, S., Mizuno, T., Nagasue, A., Nishimura, T., Shimada, S., Shinozaki, M., Taguchi, K., Takeuchi, K., Yokoyama, T., Hruza, A., Reichert, P., Zhang, T., Wood, H.B., Nakao, K., Furusako, S.
Deposit date:2016-10-14
Release date:2017-04-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
3KSQ
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DISCOVERY OF C-IMIDAZOLE AZAHEPTAPYRIDINE FPT INHIBITORS
Descriptor:Farnesyltransferase, CAAX box, alpha, ...
Authors:Zhu, H.Y., Cooper, A.B., Njoroge, G., Kirschmeier, P., Strickland, C., Hruza, A., Girijavallabhan, V.M.
Deposit date:2009-11-23
Release date:2010-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of C-imidazole azaheptapyridine FPT inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3UI7
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DISCOVERY OF ORALLY ACTIVE PYRAZOLOQUINOLINE AS A POTENT PDE10 INHIBITOR FOR THE MANAGEMENT OF SCHIZOPHRENIA
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, ...
Authors:Yang, S., Smotryski, J., Mcelroy, W., Ho, G., Tulshian, D., Greenlee, W.J., Hodgson, R., Xiao, L., Hruza, A.
Deposit date:2011-11-04
Release date:2011-12-21
Last modified:2012-01-11
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
3VAP
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SYNTHESIS AND SAR STUDIES OF IMIDAZO-[1,2-A]-PYRAZINE AURORA KINASE INHIBITORS WITH IMPROVED OFF TARGET KINASE SELECTIVITY
Descriptor:Aurora kinase A, 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
Authors:Voss, M.E., Rainka, M.P., Fleming, M., Peterson, L.H., Belanger, D.B., Siddiqui, M.A., Hruza, A., Voigt, J., Basso, A.D., Gray, K.
Deposit date:2011-12-29
Release date:2012-05-02
Last modified:2012-05-23
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity.
Bioorg.Med.Chem.Lett., 22, 2012
5EGM
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DEVELOPMENT OF A NOVEL TRICYCLIC CLASS OF POTENT AND SELECTIVE FIXA INHIBITORS
Descriptor:Coagulation factor IX, SODIUM ION, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
Authors:Meng, D., Andre, P., Bateman, T.J., Berger, R., Chen, Y., Desai, K., Dewnani, S., Ellsworth, K., Feng, D., Geissler, W.M., Guo, L., Hruza, A., Jian, T., Li, H., Parker, D.L., Reichert, P., Sherer, E.C., Smith, C.J., Sonatore, L.M., Tschirret-Guth, R., Wu, J., Xu, J., Zhang, T., Campeau, L., Orr, R., Poirier, M., McCabe-Dunn, j., Araki, K., Nishimura, T., Sakurada, I., Hirabayashi, T., Wood, H.B.
Deposit date:2015-10-27
Release date:2015-11-18
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.841 Å)
Cite:Development of a novel tricyclic class of potent and selective FIXa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5TNO
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DISCOVERY OF NOVEL AMINOBENZISOXAZOLE DERIVATIVES AS ORALLY AVAILABLE FACTOR IXA INHIBITORS
Descriptor:Coagulation factor IX, UNKNOWN LIGAND, SODIUM ION, ...
Authors:Sakurada, I., Endo, T., Hikita, K., Hirabayashi, T., Hosaka, Y., Kato, Y., Maeda, Y., Matsumoto, S., Mizuno, T., Nagasue, H., Nishimura, T., Shimada, S., Shinozaki, M., Taguchi, K., Takeuchi, K., Yokoyama, T., Hruza, A., Reichert, P., Zhang, T., Wood, H.B., Nakao, K., Furusako, S.
Deposit date:2016-10-14
Release date:2017-04-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5U6I
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DISCOVERY OF MLI-2, AN ORALLY AVAILABLE AND SELECTIVE LRRK2 INHIBITOR THAT REDUCES BRAIN KINASE ACTIVITY
Descriptor:Mitogen-activated protein kinase 1, 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, SULFATE ION
Authors:Scott, J.D., DeMong, D.E., Fell, M.J., Mirescu, C., Basu, K., Greshock, T.J., Morrow, J.A., Xiao, L., Hruza, A., Harris, J., Tiscia, H.E., Chang, R.K., Embrey, M.W., McCauley, J.A., Li, W., Lin, S., Liu, H., Dai, X., Baptista, M., Agnihotri, G., Columbus, J., Mei, H., Poirier, M., Zhou, X., Lin, Y., Yin, Z., Sanders, J.M., Drolet, R.E., Kern, J.T., Kennedy, M.E., Parker, E.M., Stamford, A.W., Nargund, R., Miller, M.W.
Deposit date:2016-12-08
Release date:2017-03-15
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
2R3Q
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR
Descriptor:Cell division protein kinase 2, 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
Authors:Fischmann, T.O., Hruza, A.W., Madison, V.M., Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3R
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR
Descriptor:Cell division protein kinase 2, 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Authors:Fischmann, T.O., Hruza, A.W., Madison, V.M., Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3F
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR
Descriptor:Cell division protein kinase 2, 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Authors:Fischmann, T.O., Hruza, A.W., Madison, V.M., Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3G
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR
Descriptor:Cell division protein kinase 2, 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
Authors:Fischmann, T.O., Hruza, A.W., Madison, V.M., Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3H
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR
Descriptor:Cell division protein kinase 2, 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
Authors:Fischmann, T.O., Hruza, A.W., Madison, V.M., Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3I
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR
Descriptor:Cell division protein kinase 2, 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Authors:Fischmann, T.O., Hruza, A.W., Madison, V.M., Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3J
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CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR
Descriptor:Cell division protein kinase 2, 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Authors:Fischmann, T.O., Hruza, A.W., Madison, V.M., Duca, J.S.
Deposit date:2007-08-29
Release date:2008-01-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
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