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4MZ4
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BU of 4mz4 by Molmil
Discovery of an Irreversible HCV NS5B Polymerase Inhibitor
Descriptor: 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
Authors: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.
Deposit date:2013-09-29
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery of an irreversible HCV NS5B polymerase inhibitor.
Bioorg.Med.Chem.Lett., 23, 2013
2R3R
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BU of 2r3r by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
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:2021-07-28
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3Q
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BU of 2r3q by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide, Cell division protein kinase 2
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
2R3K
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BU of 2r3k by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine, Cell division protein kinase 2
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 (1.7 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3P
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BU of 2r3p by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
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 (1.66 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3G
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BU of 2r3g by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine, Cell division protein kinase 2
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
2R3N
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BU of 2r3n by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
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 (1.63 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3J
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BU of 2r3j by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
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
2R3L
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BU of 2r3l by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine, Cell division protein kinase 2
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
2R3H
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BU of 2r3h by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine, Cell division protein kinase 2
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
2R3O
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BU of 2r3o by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol, Cell division protein kinase 2
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 (1.8 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3M
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BU of 2r3m by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: Cell division protein kinase 2, N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[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 (1.7 Å)
Cite:Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
2R3F
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BU of 2r3f by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
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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BU of 2r3i by Molmil
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor
Descriptor: 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2
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
4HYI
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BU of 4hyi by Molmil
X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain
Descriptor: 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, GLYCEROL, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2012-11-13
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.399 Å)
Cite:Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4HYH
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BU of 4hyh by Molmil
X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain
Descriptor: 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2012-11-13
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4NJ3
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BU of 4nj3 by Molmil
Modulating the interaction between CDK2 and Cyclin A with a Quinoline-based inhibitor
Descriptor: 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid, Cyclin-dependent kinase 2
Authors:Fischmann, T.O, Hruza, A.W.
Deposit date:2013-11-08
Release date:2013-11-27
Last modified:2014-01-08
Method:X-RAY DIFFRACTION (1.848 Å)
Cite:Modulating the interaction between CDK2 and cyclin A with a quinoline-based inhibitor.
Bioorg.Med.Chem.Lett., 24, 2014
2YOJ
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BU of 2yoj by Molmil
HCV NS5B polymerase complexed with pyridonylindole compound
Descriptor: 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
Authors: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.
Deposit date:2012-10-24
Release date:2013-10-09
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Discovery of Sch 900188: A Potent Hepatitis C Virus Ns5B Polymerase Inhibitor Prodrug as a Development Candidate
Acs Med.Chem.Lett., 5, 2014
3LKH
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BU of 3lkh by Molmil
Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides
Descriptor: 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide, RNA-directed RNA polymerase
Authors:Lesburg, C.A.
Deposit date:2010-01-27
Release date:2010-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite: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
3OT3
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BU of 3ot3 by Molmil
X-ray crystal structure of compound 22k bound to human Chk1 kinase domain
Descriptor: 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2010-09-10
Release date:2010-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 2.
Bioorg.Med.Chem.Lett., 21, 2011
3OT8
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BU of 3ot8 by Molmil
X-ray crystal structure of compound 17r bound to human Chk1 kinase domain
Descriptor: GLYCEROL, N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine, Serine/threonine-protein kinase Chk1
Authors:Fischmann, T.O.
Deposit date:2010-09-10
Release date:2010-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6455 Å)
Cite:Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 1.
Bioorg.Med.Chem.Lett., 21, 2011
3U4R
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BU of 3u4r by Molmil
Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
Descriptor: 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
Authors: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.
Deposit date:2011-10-10
Release date:2011-12-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
3U4O
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BU of 3u4o by Molmil
Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
Descriptor: 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
Authors: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.
Deposit date:2011-10-10
Release date:2011-12-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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
Descriptor: (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
Authors:Velazquez, F, Venkataraman, S, Lesburg, C.A, Duca, J.S, Rosenblum, S.B, Kozlowski, J.A, Njoroge, F.G.
Deposit date:2011-11-18
Release date:2012-01-25
Last modified:2012-02-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation as HCV NS5B Polymerase Inhibitors.
Org.Lett., 14, 2012
3UPH
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BU of 3uph by Molmil
Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors
Descriptor: 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
Authors:Velazquez, F, Venkataraman, S, Lesburg, C.A, Duca, J.S, Rosenblum, S.B, Kozlowski, J.A, Njoroge, F.G.
Deposit date:2011-11-18
Release date:2012-01-25
Last modified:2012-02-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation as HCV NS5B Polymerase Inhibitors.
Org.Lett., 14, 2012

 

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