6VN6
| USP7 IN COMPLEX WITH LIGAND COMPOUND 14 | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION, [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | Deposit date: | 2020-01-29 | Release date: | 2020-04-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J.Med.Chem., 63, 2020
|
|
6VN5
| USP7 IN COMPLEX WITH LIGAND COMPOUND 7 | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | Deposit date: | 2020-01-29 | Release date: | 2020-04-29 | Last modified: | 2020-06-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J.Med.Chem., 63, 2020
|
|
4F4P
| SYK in COMPLEX WITH LIGAND LASW836 | Descriptor: | N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION, Tyrosine-protein kinase SYK | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | Deposit date: | 2012-05-11 | Release date: | 2012-12-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Highly potent aminopyridines as Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
3ZIM
| Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Kalpha | Descriptor: | 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT ALPHA ISOFORM | Authors: | Nacht, M, Qiao, L, Sheets, M.P, Martin, T.S, Labenski, M, Mazdiyasni, H, Karp, R, Zhu, Z, Chaturvedi, P, Bhavsar, D, Niu, D, Westlin, W, Petter, R.C, Medikonda, A.P, Jestel, A, Blaesse, M, Singh, J. | Deposit date: | 2013-01-09 | Release date: | 2013-02-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of a Potent and Isoform-Selective Targeted Covalent Inhibitor of the Lipid Kinase Pi3Kalpha J.Med.Chem., 56, 2013
|
|
4DFL
| Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, SULFATE ION, ... | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | Deposit date: | 2012-01-24 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Pyrazine-based Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4DFN
| Crystal structure of spleen tyrosine kinase complexed with an adamantylpyrazine inhibitor | Descriptor: | 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide, Tyrosine-protein kinase SYK | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | Deposit date: | 2012-01-24 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Pyrazine-based Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
7L5P
| Crystal structure of the covalently bonded complex of rilzabrutinib with BTK | Descriptor: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, SULFATE ION, ... | Authors: | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | Deposit date: | 2020-12-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases To Be Published
|
|
7L5O
| Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK | Descriptor: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | Deposit date: | 2020-12-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases To Be Published
|
|
4G6L
| Crystal structure of human CDK8/CYCC in the DMG-in conformation | Descriptor: | Cyclin-C, Cyclin-dependent kinase 8, FORMIC ACID | Authors: | Schneider, E.V, Blaesse, M, Huber, R, Maskos, K. | Deposit date: | 2012-07-19 | Release date: | 2013-05-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-kinetic relationship study of CDK8/CycC specific compounds. Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
3ZC6
| Crystal structure of JAK3 kinase domain in complex with an indazole substituted pyrrolopyrazine inhibitor | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, ... | Authors: | Kuglstatter, A, Jestel, A, Nagel, S, Boettcher, J, Blaesse, M. | Deposit date: | 2012-11-16 | Release date: | 2013-09-25 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Strategic Use of Conformational Bias and Structure Based Design to Identify Potent Jak3 Inhibitors with Improved Selectivity Against the Jak Family and the Kinome. Bioorg.Med.Chem.Lett., 23, 2013
|
|
3ZEP
| Crystal Structure of JAK3 Kinase Domain in Complex with a Pyrrolopyrazine-2-phenyl Ether Inhibitor | Descriptor: | 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK3 | Authors: | Kuglstatter, A, Jestel, A, Nagel, S, Boettcher, J, Blaesse, M. | Deposit date: | 2012-12-06 | Release date: | 2013-12-11 | Last modified: | 2016-09-14 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of a Series of Novel 5H-Pyrrolo[2,3-B]Pyrazine-2-Phenyl Ethers, as Potent Jak3 Kinase Inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
5LLS
| Porcine dipeptidyl peptidase IV in complex with 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione, ... | Authors: | Nar, H, Blaesse, M. | Deposit date: | 2016-07-28 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Comparative Analysis of Binding Kinetics and Thermodynamics of Dipeptidyl Peptidase-4 Inhibitors and Their Relationship to Structure. J.Med.Chem., 59, 2016
|
|
6HZV
| HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND | Descriptor: | 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile, Tyrosine-protein kinase JAK3 | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | Deposit date: | 2018-10-24 | Release date: | 2019-10-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
|
|
6HZU
| HUMAN JAK1 IN COMPLEX WITH LASW1393 | Descriptor: | 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | Deposit date: | 2018-10-24 | Release date: | 2019-10-23 | Last modified: | 2019-11-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
|
|
6I6P
| SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 3 | Descriptor: | 1,2-ETHANEDIOL, 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-15 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
|
|
6I6T
| SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 5 | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-15 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
|
|
6I79
| SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 4 | Descriptor: | 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Sepiapterin reductase | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-16 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
|
|
6I6C
| SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 2 | Descriptor: | (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide, 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-15 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
|
|
6I6F
| SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 1 | Descriptor: | 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Sepiapterin reductase, ... | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-15 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
|
|
6I6V
| SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 6 | Descriptor: | 1,2-ETHANEDIOL, 2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-15 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
|
|