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3NPC
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BU of 3npc by Molmil
Crystal structure of JNK2 complexed with BIRB796
Descriptor: 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 9
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2010-06-28
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:X-ray crystal structure of JNK2 complexed with the p38alpha inhibitor BIRB796: Insights into the rational design of DFG-out binding MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3H59
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BU of 3h59 by Molmil
Hepatitis C virus polymerase NS5B with thiazine inhibitor 2
Descriptor: N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2009-04-21
Release date:2009-09-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids
Bioorg.Med.Chem.Lett., 19, 2009
3G86
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BU of 3g86 by Molmil
Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor
Descriptor: N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, NICKEL (II) ION, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2009-02-11
Release date:2009-09-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure-activity relationships of benzothiazine-substituted quinolinediones
Bioorg.Med.Chem.Lett., 19, 2009
4IH5
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BU of 4ih5 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
1P57
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BU of 1p57 by Molmil
Extracellular domain of human hepsin
Descriptor: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE, Serine protease hepsin
Authors:Somoza, J.R, Ho, J.D, Luong, C, Sprengeler, P.A, Mortara, K, Shrader, W.D, Sperandio, D, Chan, H, McGrath, M.E, Katz, B.A.
Deposit date:2003-04-25
Release date:2004-01-20
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The Structure of the Extracellular Region of Human Hepsin Reveals a Serine Protease Domain and a Novel Scavenger Receptor Cysteine-Rich (SRCR) Domain
Structure, 11, 2003
4HYU
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BU of 4hyu by Molmil
Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(3-Methanesulfonyl-propoxy)-indazol-1-yl]-pyrimidin-2-ylamino}-cyclohexan
Descriptor: C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2012-11-14
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.152 Å)
Cite:Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.
Bioorg.Med.Chem.Lett., 23, 2013
4IH6
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BU of 4ih6 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH7
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BU of 4ih7 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 3-(3-tert-butylphenyl)pyridin-2(1H)-one, RNA-directed RNA polymerase, ZINC ION
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
3MF5
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BU of 3mf5 by Molmil
Hepatitis C virus polymerase NS5B (BK) with amide bioisostere thumb site inhibitor
Descriptor: 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid, GLYCEROL, RNA-directed RNA polymerase
Authors:Harris, S.F, Tavares, G, Ghate, M.
Deposit date:2010-04-01
Release date:2010-07-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cyclic amide bioisosterism: Strategic application to the design and synthesis of HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3H5U
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BU of 3h5u by Molmil
Hepatitis C virus polymerase NS5B with saccharin inhibitor 1
Descriptor: N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2009-04-22
Release date:2009-09-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
3FMH
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BU of 3fmh by Molmil
P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((R)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FLY
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BU of 3fly by Molmil
P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-isopropylamino-8-methyl-8h-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-19
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FMM
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BU of 3fmm by Molmil
P38 kinase crystal structure in complex with RO6226
Descriptor: 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:P38 kinase crystal structure in complex with RO6226
To be Published
3FMN
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BU of 3fmn by Molmil
P38 kinase crystal structure in complex with RO2530
Descriptor: 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:P38 kinase crystal structure in complex with RO2530
To be Published
3FMK
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BU of 3fmk by Molmil
P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((S)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FLW
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BU of 3flw by Molmil
P38 kinase crystal structure in complex with pamapimod
Descriptor: 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl)propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-19
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FMJ
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BU of 3fmj by Molmil
P38 kinase crystal structure in complex with 4-(5-Methyl-3-phenyl-isoxazol-4-yl)-pyrimidin-2-ylamine
Descriptor: 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FML
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BU of 3fml by Molmil
P38 kinase crystal structure in complex with RO6224
Descriptor: 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-22
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:P38 kinase crystal structure in complex with RO6224
To be Published
3FLS
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BU of 3fls by Molmil
P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-2-((R)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-19
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FLZ
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BU of 3flz by Molmil
P38 kinase crystal structure in complex WITH 8-Methyl-6-phenoxy-2-(tetrahydro-pyran-4-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-19
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
3FKN
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BU of 3fkn by Molmil
P38 kinase crystal structure in complex with RO7125
Descriptor: 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-17
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
3FKL
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BU of 3fkl by Molmil
P38 kinase crystal structure in complex with RO9552
Descriptor: Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2008-12-17
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published

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数据于2024-10-30公开中

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