4YP8
 
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-03-12 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.641 Å) | | Cite: | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Acs Med.Chem.Lett., 6, 2015
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7UYD
 | | Inhibitor bound VIM1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7SSB
 | | Co-structure of PKG1 regulatory domain with compound 33 | | Descriptor: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2021-11-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha.
J.Med.Chem., 65, 2022
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7UYA
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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4NJ3
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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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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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4JIK
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3EQC
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3EQG
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3PA4
 | | X-ray crystal structure of compound 2a bound to human CHK1 kinase domain | | Descriptor: | 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide, GLYCEROL, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2010-10-18 | | Release date: | 2010-12-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3PA5
 | | X-ray crystal structure of compound 1 bound to human CHK1 kinase domain | | Descriptor: | 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide, GLYCEROL, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2010-10-18 | | Release date: | 2010-12-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3PA3
 | | X-ray crystal structure of compound 70 bound to human CHK1 kinase domain | | Descriptor: | 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2010-10-18 | | Release date: | 2010-12-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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4NOS
 | | HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE WITH INHIBITOR | | Descriptor: | 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE, 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYLISOTHIOUREA, ... | | Authors: | Fischmann, T.O, Weber, P.C. | | Deposit date: | 1999-02-03 | | Release date: | 2000-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation.
Nat.Struct.Biol., 6, 1999
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3EQD
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3EQI
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3EQF
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3EQH
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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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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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3NOS
 | | HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE WITH ARGININE SUBSTRATE | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ENDOTHELIAL NITRIC-OXIDE SYNTHASE, N-OMEGA-HYDROXY-L-ARGININE, ... | | Authors: | Fischmann, T.O, Weber, P.C. | | Deposit date: | 1999-02-03 | | Release date: | 2000-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation.
Nat.Struct.Biol., 6, 1999
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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
 | | 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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2O8M
 | | Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease | | Descriptor: | Protease, SODIUM ION, ZINC ION | | Authors: | Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N. | | Deposit date: | 2006-12-12 | | Release date: | 2007-10-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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
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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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