6T9D
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![BU of 6t9d by Molmil](/molmil-images/mine/6t9d) | Crystal structure of a bispecific DutaFab in complex with human VEGF121 | 分子名称: | VP mat DutaFab VH chain, VP mat DutaFab VL chain, Vascular endothelial growth factor A | 著者 | Kimbung, R, Logan, D.T, Beckmann, R, Jensen, K, Speck, J, Fenn, S, Kettenberger, H. | 登録日 | 2019-10-28 | 公開日 | 2020-12-16 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.905 Å) | 主引用文献 | DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously. Nat Commun, 12, 2021
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6N3N
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![BU of 6n3n by Molmil](/molmil-images/mine/6n3n) | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | 分子名称: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | 著者 | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | 登録日 | 2018-11-15 | 公開日 | 2019-10-09 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | 主引用文献 | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett., 10, 2019
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6NUC
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![BU of 6nuc by Molmil](/molmil-images/mine/6nuc) | Structure of Calcineurin in complex with NHE1 peptide | 分子名称: | CALCIUM ION, Calcineurin subunit B type 1, DI(HYDROXYETHYL)ETHER, ... | 著者 | Wang, X, Page, R, Peti, W. | 登録日 | 2019-01-31 | 公開日 | 2019-07-03 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Molecular basis for the binding and selective dephosphorylation of Na+/H+exchanger 1 by calcineurin. Nat Commun, 10, 2019
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5NQS
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![BU of 5nqs by Molmil](/molmil-images/mine/5nqs) | Structure of the Arabidopsis Thaliana TOPLESS N-terminal domain | 分子名称: | Protein TOPLESS | 著者 | Nanao, M.H, Arevalillo, M.R, Vinos-Poyo, T, Parcy, F, Dumas, R. | 登録日 | 2017-04-21 | 公開日 | 2017-07-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Structure of the Arabidopsis TOPLESS corepressor provides insight into the evolution of transcriptional repression. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6TEF
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![BU of 6tef by Molmil](/molmil-images/mine/6tef) | Crystal structure of monooxygenase RutA complexed with dioxygen under 0.5 MPa / 5 bars of oxygen pressure. | 分子名称: | FLAVIN MONONUCLEOTIDE, GLYCEROL, OXYGEN MOLECULE, ... | 著者 | Saleem-Batcha, R, Matthews, A, Teufel, R. | 登録日 | 2019-11-11 | 公開日 | 2020-02-05 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases. Nat.Chem.Biol., 16, 2020
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6BTL
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![BU of 6btl by Molmil](/molmil-images/mine/6btl) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD117 1-[2-(Piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole | 分子名称: | 1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Bryson, S, De Gasparo, R, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | 登録日 | 2017-12-06 | 公開日 | 2018-06-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.797 Å) | 主引用文献 | Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma. ChemMedChem, 13, 2018
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5MKK
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![BU of 5mkk by Molmil](/molmil-images/mine/5mkk) | Crystal structure of the heterodimeric ABC transporter TmrAB, a homolog of the antigen translocation complex TAP | 分子名称: | Multidrug resistance ABC transporter ATP-binding and permease protein, SULFATE ION | 著者 | Noell, A, Thomas, C, Tomasiak, T.M, Olieric, V, Wang, M, Diederichs, K, Stroud, R.M, Pos, K.M, Tampe, R. | 登録日 | 2016-12-05 | 公開日 | 2017-01-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Crystal structure and mechanistic basis of a functional homolog of the antigen transporter TAP. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6NBE
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![BU of 6nbe by Molmil](/molmil-images/mine/6nbe) | Ternary Complex of Ac-Alpha-Actin with Profilin and CoA-NAA80 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | 著者 | Rebowski, G, Boczkowska, M, Dominguez, R. | 登録日 | 2018-12-07 | 公開日 | 2020-04-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Mechanism of actin N-terminal acetylation. Sci Adv, 6, 2020
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7AKW
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![BU of 7akw by Molmil](/molmil-images/mine/7akw) | Crystal structure of the viral rhodopsins chimera O1O2 | 分子名称: | EICOSANE, RETINAL, chimera of viral rhodopsins OLPVR1 and OLPVRII | 著者 | Kovalev, K, Zabelskii, D, Alekseev, A, Astashkin, R, Gordeliy, V. | 登録日 | 2020-10-02 | 公開日 | 2020-11-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Viral rhodopsins 1 are an unique family of light-gated cation channels. Nat Commun, 11, 2020
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7AKY
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![BU of 7aky by Molmil](/molmil-images/mine/7aky) | Crystal structure of the viral rhodopsin OLPVR1 in P21212 space group | 分子名称: | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, EICOSANE, viral rhodopsin OLPVR1 | 著者 | Kovalev, K, Zabelskii, D, Alekseev, A, Astashkin, R, Gordeliy, V. | 登録日 | 2020-10-02 | 公開日 | 2020-11-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Viral rhodopsins 1 are an unique family of light-gated cation channels. Nat Commun, 11, 2020
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5EI6
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![BU of 5ei6 by Molmil](/molmil-images/mine/5ei6) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | 分子名称: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine | 著者 | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | 登録日 | 2015-10-29 | 公開日 | 2016-04-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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6TDP
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![BU of 6tdp by Molmil](/molmil-images/mine/6tdp) | Crystal structure of the disulfide engineered HLA-A0201 molecule in complex with one GL dipeptide in the A pocket. | 分子名称: | Beta-2-microglobulin, GLYCEROL, GLYCINE, ... | 著者 | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | 登録日 | 2019-11-10 | 公開日 | 2020-03-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection. Nat Commun, 11, 2020
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5EHL
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![BU of 5ehl by Molmil](/molmil-images/mine/5ehl) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | 分子名称: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | 著者 | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | 登録日 | 2015-10-28 | 公開日 | 2016-11-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach To Be Published
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6TDR
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![BU of 6tdr by Molmil](/molmil-images/mine/6tdr) | Crystal structure of the disulfide engineered HLA-A0201 molecule devoid of peptide (annealed) | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, MHC class I antigen, ... | 著者 | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | 登録日 | 2019-11-10 | 公開日 | 2020-03-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection. Nat Commun, 11, 2020
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5MV4
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![BU of 5mv4 by Molmil](/molmil-images/mine/5mv4) | ACC1 Fab fragment in complex with citrullinated CII616-639 epitope of collagen type II (ptm23) | 分子名称: | ACC1 antibody Fab fragment, heavy chain, light chain, ... | 著者 | Dobritzsch, D, Holmdahl, R, Ge, C. | 登録日 | 2017-01-15 | 公開日 | 2017-07-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage. JCI Insight, 2, 2017
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6N3L
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![BU of 6n3l by Molmil](/molmil-images/mine/6n3l) | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | 分子名称: | N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | 著者 | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | 登録日 | 2018-11-15 | 公開日 | 2019-10-09 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett., 10, 2019
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7BFL
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![BU of 7bfl by Molmil](/molmil-images/mine/7bfl) | |
7BFK
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![BU of 7bfk by Molmil](/molmil-images/mine/7bfk) | X-ray structure of SS-RNase-2 | 分子名称: | Angiogenin-1 | 著者 | Sica, F, Russo Krauss, I, Troisi, R. | 登録日 | 2021-01-04 | 公開日 | 2021-04-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | The structural features of an ancient ribonuclease from Salmo salar reveal an intriguing case of auto-inhibition. Int.J.Biol.Macromol., 182, 2021
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4P7E
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![BU of 4p7e by Molmil](/molmil-images/mine/4p7e) | Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 | 分子名称: | N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide, Tyrosine-protein kinase JAK2 | 著者 | Menet, C.C.J, Fletcher, S, Van Lommen, G, Geney, R, Blanc, J, Smits, K, Jouannigot, N, van der Aar, E.M, Clement-Lacroix, P, Lepescheux, L, Galien, R, Vayssiere, B, Nelles, L, Christophe, T, Brys, R, Uhring, M, Ciesielski, F, Van Rompaey, L. | 登録日 | 2014-03-27 | 公開日 | 2014-11-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Triazolopyridines as Selective JAK1 Inhibitors: From Hit Identification to GLPG0634. J.Med.Chem., 57, 2014
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4E3E
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![BU of 4e3e by Molmil](/molmil-images/mine/4e3e) | CRYSTAL STRUCTURE OF putative MaoC domain protein dehydratase from Chloroflexus aurantiacus J-10-fl | 分子名称: | MaoC domain protein dehydratase, SULFATE ION | 著者 | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Zenchek, W, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | 登録日 | 2012-03-09 | 公開日 | 2012-03-21 | 最終更新日 | 2012-05-02 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | CRYSTAL STRUCTURE OF putative MaoC domain protein dehydratase from Chloroflexus aurantiacus J-10-fl To be Published
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4DAL
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![BU of 4dal by Molmil](/molmil-images/mine/4dal) | Crystal structure of Putative aldehyde dehydrogenase from Sinorhizobium meliloti 1021 | 分子名称: | GLYCEROL, Putative aldehyde dehydrogenase | 著者 | Malashkevich, V.N, Bhosle, R, Toro, R, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | 登録日 | 2012-01-12 | 公開日 | 2012-03-14 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystal structure of Putative aldehyde dehydrogenase from Sinorhizobium meliloti 1021 To be Published
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7AQT
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![BU of 7aqt by Molmil](/molmil-images/mine/7aqt) | NMR2 structure of BRD4-BD2 in complex with iBET-762 | 分子名称: | 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, Bromodomain-containing protein 4 | 著者 | Orts, J, Torres, F, Milbradt, A.G, Walser, R. | 登録日 | 2020-10-23 | 公開日 | 2022-03-02 | 最終更新日 | 2024-06-19 | 実験手法 | SOLUTION NMR | 主引用文献 | NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24. J.Med.Chem., 65, 2022
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1Z4U
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![BU of 1z4u by Molmil](/molmil-images/mine/1z4u) | hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00799585 | 分子名称: | (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID, CHLORIDE ION, GLYCEROL, ... | 著者 | Pfefferkorn, J.A, Greene, M, Nugent, R, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R. | 登録日 | 2005-03-16 | 公開日 | 2005-06-07 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Inhibitors of HCV NS5B polymerase. Part 2: Evaluation of the northern region of (2Z)-2-benzoylamino-3-(4-phenoxy-phenyl)-acrylic acid Bioorg.Med.Chem.Lett., 15, 2005
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5EHY
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![BU of 5ehy by Molmil](/molmil-images/mine/5ehy) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | 分子名称: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine, ... | 著者 | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | 登録日 | 2015-10-29 | 公開日 | 2016-04-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EI8
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![BU of 5ei8 by Molmil](/molmil-images/mine/5ei8) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | 分子名称: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | 著者 | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | 登録日 | 2015-10-29 | 公開日 | 2016-04-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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