1COV
| COXSACKIEVIRUS B3 COAT PROTEIN | Descriptor: | COXSACKIEVIRUS COAT PROTEIN, MYRISTIC ACID, PALMITIC ACID | Authors: | Muckelbauer, J.K, Rossmann, M.G. | Deposit date: | 1994-10-19 | Release date: | 1996-03-08 | Last modified: | 2023-04-19 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structure determination of coxsackievirus B3 to 3.5 A resolution. Acta Crystallogr.,Sect.D, 51, 1995
|
|
3KDU
| |
3KDT
| |
1FT4
| |
7LVI
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-4- (1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide, 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.K. | Deposit date: | 2021-02-25 | Release date: | 2021-07-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain. J.Med.Chem., 64, 2021
|
|
7LVH
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE | Descriptor: | 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, N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2021-02-25 | Release date: | 2021-07-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain. J.Med.Chem., 64, 2021
|
|
5BPY
| |
5BQ0
| |
5JRS
| |
8GDS
| |
8GMC
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 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 | Descriptor: | 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, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2023-03-24 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain. Med.Chem.Res., 2023
|
|
8GMD
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol | Descriptor: | (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol, AP2-associated protein kinase 1, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2023-03-24 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain. Med.Chem.Res., 2023
|
|
4NWM
| |
7T79
| |
7T78
| |
3SKG
| Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide | Descriptor: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | Authors: | Muckelbauer, J.K. | Deposit date: | 2011-06-22 | Release date: | 2011-09-07 | Last modified: | 2012-12-05 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3SKF
| |
7JNT
| |
5TKD
| CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE | Descriptor: | 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-10-06 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling. Medchemcomm, 8, 2017
|
|
4FSE
| |
4FSL
| |
3OHH
| Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2010-08-17 | Release date: | 2011-04-06 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3OHF
| Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2010-08-17 | Release date: | 2011-04-06 | Last modified: | 2017-03-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg.Med.Chem.Lett., 21, 2011
|
|
5T18
| Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide | Descriptor: | 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-08-18 | Release date: | 2017-03-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers. J. Med. Chem., 59, 2016
|
|
3R2F
| Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | Descriptor: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | Authors: | Muckelbauer, J.K. | Deposit date: | 2011-03-14 | Release date: | 2011-08-31 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE). Bioorg.Med.Chem.Lett., 21, 2011
|
|