Author results

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
3U4O
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NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE C2 ACYL SULFONAMIDES
分子名称:RNA-directed RNA polymerase, 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION
著者Anilkumar, G.N., Selyutin, O., Rosenblum, S.B., Zeng, Q., Jiang, Y., Chan, T.-Y., Pu, H., Wang, L., Bennett, F., Chen, K.X., Lesburg, C.A., Duca, J.S., Gavalas, S., Huang, Y., Pinto, P., Sannigrahi, M., Velazquez, F., Venkataraman, S., Vilbubhan, B., Agrawal, S., Ferrari, E., Jiang, C.-K., Huang, H.-C., Shih, N.-Y., Njoroge, F.G., Kozlowski, J.A.
登録日2011-10-10
公開日2011-12-07
最終更新日2012-01-11
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
3U4R
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NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE C2 ACYL SULFONAMIDES
分子名称:RNA-directed RNA polymerase, 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
著者Anilkumar, G.N., Selyutin, O., Rosenblum, S.B., Zeng, Q., Jiang, Y., Chan, T.-Y., Pu, H., Wang, L., Bennett, F., Chen, K.X., Lesburg, C.A., Duca, J.S., Gavalas, S., Huang, Y., Pinto, P., Sannagrahi, M., Velazquez, F., Venkataraman, S., Vilbubhan, B., Agrawal, S., Ferrari, E., Jiang, C.-K., Huang, H.-C., Shih, N.-Y., Njoroge, F.G., Kozlowski, J.A.
登録日2011-10-10
公開日2011-12-07
最終更新日2012-01-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
4MZ4
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DISCOVERY OF AN IRREVERSIBLE HCV NS5B POLYMERASE INHIBITOR
分子名称:RNA-directed RNA polymerase, 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION
著者Zeng, Q., Anilkumar, G.N., Rosenblum, S.B., Huang, H.-C., Lesburg, C.A., Jiang, Y., Selyutin, O., Chan, T.-Y., Bennett, F., Chen, K.X., Venkatraman, S., Sannigrahi, M., Velazquez, F., Duca, J.S., Gavalas, S., Huang, Y., Pu, H., Wang, L., Pinto, P., Vibulbhan, B., Agrawal, S., Ferrari, E., Jiang, C.-K., Li, C., Hesk, D., Gesell, J., Sorota, S., Shih, N.-Y., Njoroge, F.G., Kozlowski, J.A.
登録日2013-09-29
公開日2013-12-11
最終更新日2013-12-18
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Discovery of an irreversible HCV NS5B polymerase inhibitor.
Bioorg.Med.Chem.Lett., 23, 2013
3KMC
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CRYSTAL STRUCTURE OF CATALYTIC DOMAIN OF TACE WITH TARTRATE-BASED INHIBITOR
分子名称:TNF-alpha-converting enzyme, ZINC ION, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
著者Orth, P.
登録日2009-11-10
公開日2009-12-22
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
3KME
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CRYSTAL STRUCTURE OF CATALYTIC DOMAIN OF TACE WITH PHENYL-PYRROLIDINYL-TARTRATE INHIBITOR
分子名称:TNF-alpha-converting enzyme, ZINC ION, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
著者Orth, P.
登録日2009-11-10
公開日2009-12-22
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
3SKA
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I. NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE 2- CARBOXYLIC ACIDS WITH C3-HETEROCYCLES
分子名称:HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION, 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
著者Lesburg, C.A., Anilkumar, G.N.
登録日2011-06-22
公開日2011-08-31
最終更新日2012-09-26
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3SKE
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I. NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE 2- CARBOXYLIC ACIDS WITH C3-HETEROCYCLES
分子名称:HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION, 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
著者Lesburg, C.A., Anilkumar, G.N.
登録日2011-06-22
公開日2011-08-31
最終更新日2012-09-26
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3SKH
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I. NOVEL HCV NS5B POLYMERASE INHIBITORS: DISCOVERY OF INDOLE 2- CARBOXYLIC ACIDS WITH C3-HETEROCYCLES
分子名称:HCV NS5B RNA_DEPENDENT RNA POLYMERASE, 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
著者Lesburg, C.A., Anilkumar, G.N.
登録日2011-06-22
公開日2011-08-31
最終更新日2012-09-26
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3TYQ
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SAR DEVELOPMENT AND DISCOVERY OF POTENT INDOLE-BASED INHIBITORS OF THE HEPATITIS C VIRUS NS5B POLYMERASE
分子名称:RNA-directed RNA polymerase, 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION
著者Lesburg, C.A., Chen, K.X.
登録日2011-09-26
公開日2012-02-01
最終更新日2012-03-21
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors.
J.Med.Chem., 55, 2012
3TYV
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SAR DEVELOPMENT AND DISCOVERY OF POTENT INDOLE-BASED INHIBITORS OF THE HEPATITIS C VIRUS NS5B POLYMERASE
分子名称:RNA-directed RNA polymerase, PHOSPHATE ION, N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
著者Lesburg, C.A., Chen, K.X.
登録日2011-09-26
公開日2012-02-01
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structure-Activity Relationship (SAR) Development and Discovery of Potent Indole-Based Inhibitors of the Hepatitis C Virus (HCV) NS5B Polymerase.
J.Med.Chem., 55, 2012
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
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
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
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