6R1K
| |
6R1W
| |
6R1X
| |
4CFU
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | 分子名称: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | 著者 | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | 登録日 | 2013-11-19 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
|
|
6R1C
| |
4XHK
| PIM1 kinase in complex with Compound 1s | 分子名称: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | 著者 | Marcotte, D.J, Silvian, L.F. | 登録日 | 2015-01-05 | 公開日 | 2015-02-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-based design of low-nanomolar PIM kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
|
|
7JQD
| Crystal Structure of PAC1r in complex with peptide antagonist | 分子名称: | Peptide-43, Pituitary adenylate cyclase-activating polypeptide type I receptor | 著者 | Piper, D.E, Hu, E, Fang-Tsao, H. | 登録日 | 2020-08-10 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model. J.Med.Chem., 64, 2021
|
|
7KCO
| ROR gamma in complex with SCR2 and compound 3 | 分子名称: | 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | 著者 | Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. | 登録日 | 2020-10-06 | 公開日 | 2021-04-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t). J.Med.Chem., 64, 2021
|
|
4MH7
| Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896 | 分子名称: | CHLORIDE ION, MAGNESIUM ION, N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide, ... | 著者 | Zhang, W, McIver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, M.J, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, DiPaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | 登録日 | 2013-08-29 | 公開日 | 2014-05-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis. J.Med.Chem., 56, 2013
|
|
7JXX
| Structure of TTBK1 kinase domain in complex with Compound 3 | 分子名称: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1 | 著者 | Chodaprambil, J.V. | 登録日 | 2020-08-28 | 公開日 | 2021-05-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo. J.Med.Chem., 64, 2021
|
|
7JXY
| Structure of TTBK1 kinase domain in complex with Compound 18 | 分子名称: | (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1 | 著者 | Chodaprambil, J.V. | 登録日 | 2020-08-28 | 公開日 | 2021-05-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo. J.Med.Chem., 64, 2021
|
|
7K0D
| |
7K0U
| |
7K03
| |
7K1P
| |
7K27
| Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ATR inhibitor AZ20 | 分子名称: | 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole, DIMETHYL SULFOXIDE, ... | 著者 | Karim, M.R, Schonbrunn, E. | 登録日 | 2020-09-08 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
|
|
7K3O
| |
7K6F
| Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 in complex with MES (2-(N-morpholino)ethanesulfonic acid) | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | 著者 | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | 登録日 | 2020-09-20 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
|
|
7K42
| Crystal structure of the second bromodomain (BD2) of human TAF1 bound to dioxane | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, SULFATE ION, ... | 著者 | Karim, M.R, Schonbrunn, E. | 登録日 | 2020-09-14 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
|
|
6S57
| |
6RX0
| Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013) | 分子名称: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Landi, G, Pozzi, C, Mangani, S. | 登録日 | 2019-06-07 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
6RX6
| Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | 分子名称: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | 著者 | Landi, G, Pozzi, C, Mangani, S. | 登録日 | 2019-06-07 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
6S55
| |
6S56
| Crystal structure of human ATAD2 bromodomain in complex with N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)-2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetamide | 分子名称: | 1,2-ETHANEDIOL, 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide, ATPase family AAA domain-containing protein 2, ... | 著者 | Chung, C. | 登録日 | 2019-06-30 | 公開日 | 2019-08-21 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | A Qualified Success: Discovery of a New Series of ATAD2 Bromodomain Inhibitors with a Novel Binding Mode Using High-Throughput Screening and Hit Qualification. J.Med.Chem., 62, 2019
|
|
4MHA
| Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817 | 分子名称: | 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Zhang, W, Mciver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, D.B.M, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, Dipaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | 登録日 | 2013-08-29 | 公開日 | 2014-05-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis. J.Med.Chem., 56, 2013
|
|