2REW
| Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | Descriptor: | (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha | Authors: | Muckelbauer, J. | Deposit date: | 2007-09-27 | Release date: | 2007-11-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators To be Published
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3SXS
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3SXR
| Crystal structure of BMX non-receptor tyrosine kinase complex with dasatinib | Descriptor: | Cytoplasmic tyrosine-protein kinase BMX, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, SULFATE ION | Authors: | Sack, J, Muckelbauer, J. | Deposit date: | 2011-07-15 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase. Chem.Biol.Drug Des., 78, 2011
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7RJ7
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7RJ6
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.132 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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2B53
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2B52
| Human cyclin dependent kinase 2 (CDK2) complexed with DPH-042562 | Descriptor: | 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA, Cell division protein kinase 2 | Authors: | Muckelbauer, J. | Deposit date: | 2005-09-27 | Release date: | 2005-10-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. Part 4: Heterocycles at C3 Bioorg.Med.Chem.Lett., 14, 2004
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2B55
| Human cyclin dependent kinase 2 (cdk2) complexed with indenopyraxole DIN-101312 | Descriptor: | 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE, Cell division protein kinase 2 | Authors: | Muckelbauer, J. | Deposit date: | 2005-09-27 | Release date: | 2005-10-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. 3. Structure Activity Relationships at C3 J.Med.Chem., 45, 2002
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3BC5
| X-ray crystal structure of human ppar gamma with 2-(5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid | Descriptor: | (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Muckelbauer, J.K. | Deposit date: | 2007-11-12 | Release date: | 2008-11-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists. Bioorg.Med.Chem.Lett., 19, 2009
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4WOV
| CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE | Descriptor: | 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2014-10-16 | Release date: | 2015-03-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Tyrosine Kinase 2-mediated Signal Transduction in T Lymphocytes Is Blocked by Pharmacological Stabilization of Its Pseudokinase Domain. J.Biol.Chem., 290, 2015
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6NSL
| CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE | Descriptor: | 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Muckelbauer, J.M, Khan, J.A. | Deposit date: | 2019-01-25 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of Imidazo[1,2-b]pyridazine Derivatives as Potent, Selective, and Orally Active Tyk2 JH2 Inhibitors. Acs Med.Chem.Lett., 10, 2019
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7RJ8
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Pokross, M, Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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5TOL
| CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-10-18 | Release date: | 2016-11-23 | Last modified: | 2016-12-07 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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5KQF
| (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-06 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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5KR8
| (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-07 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | X-RAY DIFFRACTION (2.118 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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