Author results

2F9V
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HCV NS3 PROTEASE DOMAIN WITH NS4A PEPTIDE AND A KETOAMIDE INHIBITOR WITH P1 AND P2 CYCLOPROPYLALANNINES
分子名称:NS3 protease/helicase, polyprotein, ZINC ION, ...
著者Bogen, S.L., Ruan, S., Liu, R., Agrawal, S., Pichardo, J., Prongay, A., Baroudy, B., Saksena, A., Girijavallabhan, V., Njoroge, F.G.
登録日2005-12-06
公開日2007-01-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Bioorg.Med.Chem.Lett., 16, 2006
2OC8
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH503034
分子名称:Hepatitis C virus, ZINC ION, BETA-MERCAPTOETHANOL, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers, J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R.S., Arasappan, A., Bennett, F., Bogen, S.L., Chen, K., Jao, E., Liu, Y.T., Lovey, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2A4G
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HEPATITIS C PROTEASE NS3-4A SERINE PROTEASE WITH KETOAMIDE INHIBITOR SCH225724 BOUND
分子名称:NS3 protease/helicase, NS4a peptide, ZINC ION, ...
著者Arasappan, A., Njoroge, F.G., Chan, T.Y., Bennett, F., Bogen, S.L., Chen, K., Gu, H., Hong, L., Jao, E., Liu, Y.T., Lovey, R.G., Parekh, T., Pike, R.E., Pinto, P., Santhanam, B., Venkatraman, S., Vaccaro, H., Wang, H., Yang, X., Zhu, Z., Mckittrick, B., Saksena, A.K., Girijavallabhan, V., Pichardo, J., Butkiewicz, N., Ingram, R., Malcolm, B., Prongay, A.J., Yao, N., Marten, B., Madison, V., Kemp, S., Levy, O., Lim-Wilby, M., Tamura, S., Ganguly, A.K.
登録日2005-06-28
公開日2006-07-04
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2FM2
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HCV NS3-4A PROTEASE DOMAIN COMPLEXED WITH A KETOAMIDE INHIBITOR, SCH446211
分子名称:NS3 protease/helicase, NS4a protein, ZINC ION, ...
著者Yi, M., Tong, X., Skelton, A., Chase, R., Chen, T., Prongay, A., Bogen, S.L., Saksena, A.K., Njoroge, F.G., Veselenak, R.L., Pyles, R.B., Bourne, N., Malcolm, B.A., Lemon, S.M.
登録日2006-01-06
公開日2006-02-07
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Mutations conferring resistance to SCH6, a novel hepatitis C virus NS3/4A protease inhibitor. Reduced RNA replication fitness and partial rescue by second-site mutations
J.Biol.Chem., 281, 2006
5HMH
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HDM2 IN COMPLEX WITH A 3,3-DISUBSTITUTED PIPERIDINE
分子名称:E3 ubiquitin-protein ligase Mdm2, 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, SULFATE ION
著者Scapin, G.
登録日2016-01-16
公開日2016-04-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HMI
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HDM2 IN COMPLEX WITH A 3,3-DISUBSTITUTED PIPERIDINE
分子名称:E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone, SULFATE ION
著者Scapin, G.
登録日2016-01-16
公開日2016-04-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HMK
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HDM2 IN COMPLEX WITH A 3,3-DISUBSTITUTED PIPERIDINE
分子名称:E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
著者Scapin, G.
登録日2016-01-16
公開日2016-04-06
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
2OBO
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH476776
分子名称:HCV NS3 protease, HCV NS4A peptide, ZINC ION, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-19
公開日2007-07-31
最終更新日2012-12-26
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
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DISCOVERY OF THE HCV NS3/4A PROTEASE INHIBITOR SCH503034. KEY STEPS IN STRUCTURE-BASED OPTIMIZATION
分子名称:Hepatitis C virus, ZINC ION
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-19
公開日2007-07-31
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
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STRUCTURE OF NS3 COMPLEXED WITH A KETOAMIDE INHIBITOR SCH491762
分子名称:Hepatitis C Virus, Hepatitis C virus, ZINC ION, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2012-02-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC1
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STRUCTURE OF THE HCV NS3/4A PROTEASE INHIBITOR CVS4819
分子名称:Hepatitis C virus, ZINC ION, (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC7
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH571696
分子名称:Hepatitis C Virus, ZINC ION, BETA-MERCAPTOETHANOL, ...
著者Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
登録日2006-12-20
公開日2007-07-31
最終更新日2012-02-22
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2A4R
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HCV NS3 PROTEASE DOMAIN WITH A KETOAMIDE INHIBITOR COVALENTLY BOUND.
分子名称:NS3 protease/helicase, Ns4a peptide, ZINC ION, ...
著者Bogen, S., Saksena, A.K., Arasappan, A., Gu, H., Njoroge, F.G., Girijavallabhan, V., Pichardo, J., Butkiewicz, N., Prongay, A., Madison, V.
登録日2005-06-29
公開日2006-07-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2GVF
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HCV NS3-4A PROTEASE DOMAIN COMPLEXED WITH A MACROCYCLIC KETOAMIDE INHIBITOR, SCH419021
分子名称:polyprotein, Polyprotein, ZINC ION, ...
著者Arasappan, A., Njoroge, F.G., Chen, K.X., Venkatraman, S., Parekh, T.N., Gu, H., Pichardo, J., Butkiewicz, N., Prongay, A., Madison, V., Girijavallabhan, V.
登録日2006-05-02
公開日2007-01-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
2O8M
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CRYSTAL STRUCTURE OF THE S139A MUTANT OF HEPATITIS C VIRUS NS3/4A PROTEASE
分子名称:Protease, ZINC ION, SODIUM ION
著者Fischmann, T.O., Prongay, A.J., Madison, V.M., Yao, N.
登録日2006-12-12
公開日2007-10-09
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization
J.Med.Chem., 50, 2007
3LON
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HCV NS3-4A PROTEASE DOMAIN WITH KETOAMIDE INHIBITOR NARLAPREVIR
分子名称:Genome polyprotein, KK-NS4a(21-39)-KK, ZINC ION, ...
著者Prongay, A.J.
登録日2010-02-04
公開日2011-01-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor
To be Published
3LOX
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HCV NS3-4A PROTEASE DOMAIN WITH A KETOAMIDE INHIBITOR DERIVATIVE OF BOCEPREVIR BOUND
分子名称:HCV NS3 Protease, HCV NS4a(21-39) peptide, ZINC ION, ...
著者Prongay, A.J.
登録日2010-02-04
公開日2011-02-23
最終更新日2012-12-12
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor.
Bioorg.Med.Chem.Lett., 20, 2010
2A4Q
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HCV NS3 PROTEASE WITH NS4A PEPTIDE AND A COVALENTLY BOUND MACROCYCLIC KETOAMIDE COMPOUND.
分子名称:NS3 protease/helicase', NS4a peptide, ZINC ION, ...
著者Chen, K.X., Njoroge, F.G., Prongay, A., Pichardo, J., Madison, V., Girijavallabhan, V.
登録日2005-06-29
公開日2006-07-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005