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PDB: 58 件
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: 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
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2024-02-28
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
4MZ4
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Discovery of an Irreversible HCV NS5B Polymerase Inhibitor
分子名称: 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, RNA-directed RNA polymerase
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
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: N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase
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2024-03-06
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
5NPH
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Structure of the Hepatitis C virus strain J4 glycoprotein E2 antigenic region 532-540 bound to the Fab fragment of the non-neutralizing antibody DAO5
分子名称: Genome polyprotein, Heavy chain of Fab fragment derived from non-neutralizing antibody DAO5, Light chain of Fab fragment derived from non-neutralizing antibody DAO5
著者Vasiliauskaite, I, Rey, F.A, Krey, T.
登録日2017-04-16
公開日2017-05-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Conformational Flexibility in the Immunoglobulin-Like Domain of the Hepatitis C Virus Glycoprotein E2.
MBio, 8, 2017
3SKA
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I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
分子名称: 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid, HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION
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
2YOJ
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HCV NS5B polymerase complexed with pyridonylindole compound
分子名称: 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid, PHOSPHATE ION, RNA-DIRECTED RNA POLYMERASE
著者Chen, K.X, Venkatraman, S, Anilkumar, G.N, Zeng, Q, Lesburg, C.A, Vibulbhan, B, Yang, W, Velazquez, F, Chan, T.-Y, Bennett, F, Sannigrahi, M, Jiang, Y, Duca, J.S, Pinto, P, Gavalas, S, Huang, Y, Wu, W, Selyutin, O, Agrawal, S, Feld, B, Huang, H.-C, Li, C, Cheng, K.-C, Shih, N.-Y, Kozlowski, J.A, Rosenblum, S.B, Njoroge, F.G.
登録日2012-10-24
公開日2013-10-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Discovery of Sch 900188: A Potent Hepatitis C Virus Ns5B Polymerase Inhibitor Prodrug as a Development Candidate
Acs Med.Chem.Lett., 5, 2014
3U4O
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Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
分子名称: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
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2024-03-06
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
2XHV
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HCV-J4 NS5B Polymerase Point Mutant Orthorhombic Crystal Form
分子名称: MAGNESIUM ION, RNA-directed RNA polymerase, SULFATE ION
著者Harrus, D, Ahmed-El-Sayed, N, Simister, P.C, Miller, S, Triconnet, M, Hagedorn, C.H, Mahias, K, Rey, F.A, Astier-Gin, T, Bressanelli, S.
登録日2010-06-21
公開日2010-08-04
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Further Insights Into the Roles of GTP and the C- Terminus of the Hepatitis C Virus Polymerase in the Initiation of RNA Synthesis
J.Biol.Chem., 285, 2010
3HKY
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HCV NS5B polymerase genotype 1b in complex with 1,5 benzodiazepine 6
分子名称: (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase, ...
著者Nyanguile, O, De Bondt, H.L.
登録日2009-05-26
公開日2010-05-26
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus
J.Virol., 84, 2010
4JJU
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Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29
分子名称: 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
著者Coulombe, R.
登録日2013-03-08
公開日2013-06-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype.
Bioorg.Med.Chem.Lett., 23, 2013
5CZB
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HCV NS5B IN COMPLEX WITH LIGAND IDX17119-5
分子名称: 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Pierra, C, Dousson, C, Augustin, M.
登録日2015-07-31
公開日2016-06-15
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Synthesis of potent and broad genotypically active NS5B HCV non-nucleoside inhibitors binding to the thumb domain allosteric site 2 of the viral polymerase.
Bioorg.Med.Chem.Lett., 26, 2016
3SKE
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I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
分子名称: 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, HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION
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
1NB4
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HC-J4 RNA polymerase apo-form
分子名称: polyprotein
著者Jaeger, J, O'Farrell, D.J, Trowbridge, R, Rowlands, D.J.
登録日2002-12-02
公開日2003-03-25
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Substrate complexes of hepatitis C virus RNA polymerase (HC-J4): structural evidence for nucleotide import and de-novo initiation.
J.Mol.Biol., 326, 2003
3UPI
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BU of 3upi by Molmil
Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors
分子名称: (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase
著者Velazquez, F, Venkataraman, S, Lesburg, C.A, Duca, J.S, Rosenblum, S.B, Kozlowski, J.A, Njoroge, F.G.
登録日2011-11-18
公開日2012-01-25
最終更新日2012-02-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation as HCV NS5B Polymerase Inhibitors.
Org.Lett., 14, 2012
5NPI
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Structure of the Hepatitis C virus strain J4 glycoprotein E2 antigenic region 532-540 bound to the single chain variable fragment of the non-neutralizing antibody DAO5
分子名称: Epitope peptide, Single chain variable fragment of the non-neutralizing antibody DAO5
著者Vasiliauskaite, I, Rey, F.A, Krey, T.
登録日2017-04-16
公開日2017-05-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Conformational Flexibility in the Immunoglobulin-Like Domain of the Hepatitis C Virus Glycoprotein E2.
MBio, 8, 2017
4JU3
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Crystal structure of hcv ns5b polymerase in complex with compound 8
分子名称: 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid, Genome polyprotein, MAGNESIUM ION
著者Coulombe, R.
登録日2013-03-24
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay.
Bioorg.Med.Chem.Lett., 23, 2013
4EAW
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HCV NS5B in complex with IDX375
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide, ...
著者Dousson, C.B, Paparin, J.-L, Surleraux, D, Augustin, M, Blaesse, M, Hoeppner, S, Krapp, S, Wenzkowski, C.
登録日2012-03-22
公開日2013-03-27
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HCV NS5B in complex with IDX375
To be Published
4J02
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Crystal structure of hcv ns5b polymerase in complex with [(1R)-5,8-DICHLORO-1-PROPYL-1,3,4,9-TETRAHYDROPYRANO[3,4-B]INDOL-1-YL]ACETIC ACID
分子名称: Genome polyprotein, SODIUM ION, SULFATE ION, ...
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2013-05-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4J06
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Crystal structure of hcv ns5b polymerase in complex with 2-{[(5-BROMOTHIOPHEN-2-YL)SULFONYL]AMINO}-4-CHLOROBENZOIC ACID
分子名称: 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid, Genome polyprotein
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4J04
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Crystal structure of hcv ns5b polymerase in complex with 4-CHLORO-2-{[(2,4,5-TRICHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
分子名称: 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid, Genome polyprotein, MANGANESE (II) ION
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
3UPH
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Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors
分子名称: 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase
著者Velazquez, F, Venkataraman, S, Lesburg, C.A, Duca, J.S, Rosenblum, S.B, Kozlowski, J.A, Njoroge, F.G.
登録日2011-11-18
公開日2012-01-25
最終更新日2012-02-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation as HCV NS5B Polymerase Inhibitors.
Org.Lett., 14, 2012
3U4R
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Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
分子名称: 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, RNA-directed RNA polymerase
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2024-02-28
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
3LKH
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Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides
分子名称: 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide, RNA-directed RNA polymerase
著者Lesburg, C.A.
登録日2010-01-27
公開日2010-03-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Inhibitors of hepatitis C virus polymerase: synthesis and characterization of novel 2-oxy-6-fluoro-N-((S)-1-hydroxy-3-phenylpropan-2-yl)-benzamides.
Bioorg.Med.Chem.Lett., 20, 2010
4DRU
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HCV NS5B in complex with macrocyclic INDOLE INHIBITOR
分子名称: 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide, GLYCEROL, RNA-directed RNA polymerase, ...
著者Cummings, M.D, Vendeville, S.
登録日2012-02-17
公開日2012-04-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based macrocyclization yields hepatitis C virus NS5B inhibitors with improved binding affinities and pharmacokinetic properties.
Angew.Chem.Int.Ed.Engl., 51, 2012
4J08
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Crystal structure of hcv ns5b polymerase in complex with 2-{[(4-METHYLPHENYL)SULFONYL]AMINO}-5-PHENOXYBENZOIC ACID
分子名称: 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid, Genome polyprotein
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013

 

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