4MZ4
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![BU of 4mz4 by Molmil](/molmil-images/mine/4mz4) | 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
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2R3R
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![BU of 2r3r by Molmil](/molmil-images/mine/2r3r) | 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
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2R3Q
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![BU of 2r3q by Molmil](/molmil-images/mine/2r3q) | 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
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2R3P
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![BU of 2r3p by Molmil](/molmil-images/mine/2r3p) | 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
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2R3K
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![BU of 2r3k by Molmil](/molmil-images/mine/2r3k) | 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
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2R3N
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![BU of 2r3n by Molmil](/molmil-images/mine/2r3n) | 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
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2R3G
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![BU of 2r3g by Molmil](/molmil-images/mine/2r3g) | 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
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2R3H
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![BU of 2r3h by Molmil](/molmil-images/mine/2r3h) | 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
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2R3J
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![BU of 2r3j by Molmil](/molmil-images/mine/2r3j) | 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
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2R3L
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![BU of 2r3l by Molmil](/molmil-images/mine/2r3l) | 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
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2R3O
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![BU of 2r3o by Molmil](/molmil-images/mine/2r3o) | 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
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2R3I
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![BU of 2r3i by Molmil](/molmil-images/mine/2r3i) | 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
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2R3M
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![BU of 2r3m by Molmil](/molmil-images/mine/2r3m) | 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers, 89, 2008
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2R3F
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![BU of 2r3f by Molmil](/molmil-images/mine/2r3f) | 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
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3LKH
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![BU of 3lkh by Molmil](/molmil-images/mine/3lkh) | |
4HYI
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![BU of 4hyi by Molmil](/molmil-images/mine/4hyi) | 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
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3OT8
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![BU of 3ot8 by Molmil](/molmil-images/mine/3ot8) | 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
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4HYH
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![BU of 4hyh by Molmil](/molmil-images/mine/4hyh) | 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
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3OT3
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![BU of 3ot3 by Molmil](/molmil-images/mine/3ot3) | 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
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3U4R
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![BU of 3u4r by Molmil](/molmil-images/mine/3u4r) | 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
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3U4O
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![BU of 3u4o by Molmil](/molmil-images/mine/3u4o) | 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
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3UPI
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![BU of 3upi by Molmil](/molmil-images/mine/3upi) | 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
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3UPH
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![BU of 3uph by Molmil](/molmil-images/mine/3uph) | 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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3U9N
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![BU of 3u9n by Molmil](/molmil-images/mine/3u9n) | X-ray crystal structure of compound 1 bound to human CHK1 kinase domain | Descriptor: | 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Fischmann, T.O. | Deposit date: | 2011-10-19 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of a Novel Series of CHK1 Kinase Inhibitors with Distinctive Hinge Binding Mode ACS MED.CHEM.LETT., 2012
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4NJ3
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![BU of 4nj3 by Molmil](/molmil-images/mine/4nj3) | |