3BFJ
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![BU of 3bfj by Molmil](/molmil-images/mine/3bfj) | Crystal structure analysis of 1,3-propanediol oxidoreductase | 分子名称: | 1,3-propanediol oxidoreductase, FE (II) ION | 著者 | Marcal, D, Enguita, F.J, Carrondo, M.A, Structural Proteomics in Europe (SPINE) | 登録日 | 2007-11-21 | 公開日 | 2008-11-25 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | 1,3-propanediol dehydrogenase from Klebsiella pneumoniae: decameric quaternary structure and possible subunit cooperativity J.Bacteriol., 191, 2009
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4IN4
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![BU of 4in4 by Molmil](/molmil-images/mine/4in4) | Crystal structure of cpd 15 bound to Keap1 Kelch domain | 分子名称: | 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide, Kelch-like ECH-associated protein 1, PHOSPHATE ION | 著者 | Silvian, L, Marcotte, D. | 登録日 | 2013-01-03 | 公開日 | 2013-05-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg.Med.Chem., 21, 2013
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4IQK
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![BU of 4iqk by Molmil](/molmil-images/mine/4iqk) | Crystal structure of cpd 16 bound to Keap1 Kelch domain | 分子名称: | Kelch-like ECH-associated protein 1, N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide) | 著者 | Silvian, L, Marcotte, D. | 登録日 | 2013-01-11 | 公開日 | 2013-05-15 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg.Med.Chem., 21, 2013
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5J5T
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![BU of 5j5t by Molmil](/molmil-images/mine/5j5t) | GLK co-crystal structure with aminopyrrolopyrimidine inhibitor | 分子名称: | 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine, Mitogen-activated protein kinase kinase kinase kinase 3 | 著者 | Silvian, L.F, Marcotte, D. | 登録日 | 2016-04-03 | 公開日 | 2016-10-26 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Germinal-center kinase-like kinase co-crystal structure reveals a swapped activation loop and C-terminal extension. Protein Sci., 26, 2017
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6ZLC
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![BU of 6zlc by Molmil](/molmil-images/mine/6zlc) | Non-specific dsRNA recognition by wildtype H7N1 RNA-binding domain | 分子名称: | NITRATE ION, Non-structural protein 1, RNA (5'-R(*AP*GP*AP*CP*AP*GP*CP*AP*UP*UP*AP*UP*GP*CP*UP*GP*UP*CP*U)-3'), ... | 著者 | Coste, F, Wacquiez, A, Marc, D, Castaing, B. | 登録日 | 2020-06-30 | 公開日 | 2020-10-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure and Sequence Determinants Governing the Interactions of RNAs with Influenza A Virus Non-Structural Protein NS1. Viruses, 12, 2020
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6SX2
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![BU of 6sx2 by Molmil](/molmil-images/mine/6sx2) | dsRNA recognition by R38AK41A mutant of H7N1 NS1 RNA Binding Domain | 分子名称: | 1,2-ETHANEDIOL, Non-structural protein 1, RNA (5'-R(*GP*GP*UP*AP*AP*CP*UP*GP*UP*UP*AP*CP*AP*GP*UP*UP*AP*CP*C)-3') | 著者 | Coste, F, Wacquiez, A, Marc, D, Castaing, B. | 登録日 | 2019-09-24 | 公開日 | 2020-10-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure and Sequence Determinants Governing the Interactions of RNAs with Influenza A Virus Non-Structural Protein NS1. Viruses, 12, 2020
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6SX0
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![BU of 6sx0 by Molmil](/molmil-images/mine/6sx0) | Specific dsRNA recognition by wild type H7N1 NS1 RNA-binding domain | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Non-structural protein 1, ... | 著者 | Coste, F, Wacquiez, A, Marc, D, Castaing, B. | 登録日 | 2019-09-24 | 公開日 | 2020-10-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structure and Sequence Determinants Governing the Interactions of RNAs with Influenza A Virus Non-Structural Protein NS1. Viruses, 12, 2020
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6SW8
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![BU of 6sw8 by Molmil](/molmil-images/mine/6sw8) | Crystal structure of the NS1 (H7N1) RNA-binding domain | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Non-structural protein 1 | 著者 | Coste, F, Wacquiez, A, Marc, D, Castaing, B. | 登録日 | 2019-09-20 | 公開日 | 2020-10-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.933 Å) | 主引用文献 | Structure and Sequence Determinants Governing the Interactions of RNAs with Influenza A Virus Non-Structural Protein NS1. Viruses, 12, 2020
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3NEW
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![BU of 3new by Molmil](/molmil-images/mine/3new) | p38-alpha complexed with Compound 10 | 分子名称: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | 著者 | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | 登録日 | 2010-06-09 | 公開日 | 2010-12-01 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases. Acs Chem.Biol., 6, 2011
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3R22
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![BU of 3r22 by Molmil](/molmil-images/mine/3r22) | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | 分子名称: | N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | 著者 | Zhang, L, Fan, J, Chong, J.-H, Cesana, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | 登録日 | 2011-03-11 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
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3R21
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![BU of 3r21 by Molmil](/molmil-images/mine/3r21) | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | 分子名称: | MAGNESIUM ION, N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | 著者 | Zhang, L, Fan, J, Chong, J.-H, Cesena, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | 登録日 | 2011-03-11 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
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6XLQ
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![BU of 6xlq by Molmil](/molmil-images/mine/6xlq) | Crystal Structure of the Human BTN3A1 Ectodomain in Complex with the CTX-2026 Fab | 分子名称: | Butyrophilin subfamily 3 member A1, CTX-2026 Heavy Chain, CTX-2026 Light Chain | 著者 | Payne, K.K, Mine, J.A, Biswas, S, Chaurio, R.A, Perales-Puchalt, A, Anadon, C.M, Costich, T.L, Harro, C.M, Walrath, J, Ming, Q, Tcyganov, E, Buras, A.L, Rigolizzo, K.E, Mandal, G, Lajoie, J, Ophir, M, Tchou, J, Marchion, D, Luca, V.C, Bobrowicz, P, McLaughlin, B, Eskiocak, U, Schmidt, M, Cubillos-Ruiz, J.R, Rodriguez, P.C, Gabrilovich, D.I, Conejo-Garcia, J.R. | 登録日 | 2020-06-29 | 公開日 | 2020-09-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | BTN3A1 governs antitumor responses by coordinating alpha beta and gamma delta T cells. Science, 369, 2020
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4AE8
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![BU of 4ae8 by Molmil](/molmil-images/mine/4ae8) | Crystal structure of human THEM4 | 分子名称: | THIOESTERASE SUPERFAMILY MEMBER 4 | 著者 | Zhuravleva, E, Gut, H, Hynx, D, Marcellin, D, Bleck, C.K.E, Genoud, C, Cron, P, Keusch, J.J, Dummler, B, Degli Esposti, M, Hemmings, B.A. | 登録日 | 2012-01-09 | 公開日 | 2012-07-11 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.594 Å) | 主引用文献 | Acyl Coenzyme a Thioesterase Them5/Acot15 is Involved in Cardiolipin Remodeling and Fatty Liver Development. Mol.Cell.Biol., 32, 2012
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4AE7
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![BU of 4ae7 by Molmil](/molmil-images/mine/4ae7) | Crystal structure of human THEM5 | 分子名称: | THIOESTERASE SUPERFAMILY MEMBER 5 | 著者 | Zhuravleva, E, Gut, H, Hynx, D, Marcellin, D, Bleck, C.K.E, Genoud, C, Cron, P, Keusch, J.J, Dummler, B, Degli Esposti, M, Hemmings, B.A. | 登録日 | 2012-01-09 | 公開日 | 2012-07-11 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Acyl Coenzyme a Thioesterase Them5/Acot15 is Involved in Cardiolipin Remodeling and Fatty Liver Development. Mol.Cell.Biol., 32, 2012
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5FQL
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![BU of 5fql by Molmil](/molmil-images/mine/5fql) | Insights into Hunter syndrome from the structure of iduronate-2- sulfatase | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Demydchuk, M, Hill, C.H, Zhou, A, Bunkoczi, G, Stein, P.E, Marchesan, D, Deane, J.E, Read, R.J. | 登録日 | 2015-12-11 | 公開日 | 2017-01-18 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Insights into Hunter syndrome from the structure of iduronate-2-sulfatase. Nat Commun, 8, 2017
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1OF0
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![BU of 1of0 by Molmil](/molmil-images/mine/1of0) | CRYSTAL STRUCTURE OF BACILLUS SUBTILIS COTA AFTER 1H SOAKING WITH ABTS | 分子名称: | 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM, COPPER (I) ION, CU-O LINKAGE, ... | 著者 | Enguita, F.J, Marcal, D, Grenha, R, Martins, L.O, Henriques, A.O, Carrondo, M.A. | 登録日 | 2003-04-03 | 公開日 | 2004-05-21 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structural Characterization of a Bacterial Laccase Reaction Cycle To be Published
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3ZDW
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![BU of 3zdw by Molmil](/molmil-images/mine/3zdw) | Substrate and dioxygen binding to the endospore coat laccase CotA from Bacillus subtilis | 分子名称: | 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM, COPPER (I) ION, COTA LACCASE, ... | 著者 | Enguita, F.J, Marcal, D, Grenha, R, Lindley, P.F, Carrondo, M.A. | 登録日 | 2012-12-01 | 公開日 | 2012-12-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Substrate and Dioxygen Binding to the Endospore Coat Laccase from Bacillus Subtilis. J.Biol.Chem., 279, 2004
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6AR4
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![BU of 6ar4 by Molmil](/molmil-images/mine/6ar4) | |
6U25
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![BU of 6u25 by Molmil](/molmil-images/mine/6u25) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | 分子名称: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | 著者 | Sack, J. | 登録日 | 2019-08-19 | 公開日 | 2019-11-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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3BY7
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![BU of 3by7 by Molmil](/molmil-images/mine/3by7) | |
6W07
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![BU of 6w07 by Molmil](/molmil-images/mine/6w07) | Bruton's tyrosine kinase in complex with compound 1 | 分子名称: | DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK, ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2020-02-29 | 公開日 | 2020-12-16 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J.Med.Chem., 63, 2020
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1D4L
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![BU of 1d4l by Molmil](/molmil-images/mine/1d4l) | HIV-1 PROTEASE COMPLEXED WITH A MACROCYCLIC PEPTIDOMIMETIC INHIBITOR | 分子名称: | (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFONYL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPROPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18-TRIENE, HIV-1 PROTEASE, SULFATE ION | 著者 | Tyndall, J.D, Reid, R.C, Tyssen, D.P, Jardine, D.K, Todd, B, Passmore, M, March, D.R, Pattenden, L.K, Alewood, D, Hu, S.H, Alewood, P.F, Birch, C.J, Martin, J.L, Fairlie, D.P. | 登録日 | 1999-10-04 | 公開日 | 2000-10-11 | 最終更新日 | 2021-11-03 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J.Med.Chem., 43, 2000
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1D4K
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![BU of 1d4k by Molmil](/molmil-images/mine/1d4k) | HIV-1 PROTEASE COMPLEXED WITH A MACROCYCLIC PEPTIDOMIMETIC INHIBITOR | 分子名称: | HIV-1 PROTEASE, N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE, SULFATE ION | 著者 | Tyndall, J.D, Reid, R.C, Tyssen, D.P, Jardine, D.K, Todd, B, Passmore, M, March, D.R, Pattenden, L.K, Alewood, D, Hu, S.H, Alewood, P.F, Birch, C.J, Martin, J.L, Fairlie, D.P. | 登録日 | 1999-10-04 | 公開日 | 2000-10-11 | 最終更新日 | 2021-11-03 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J.Med.Chem., 43, 2000
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6NZM
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![BU of 6nzm by Molmil](/molmil-images/mine/6nzm) | Brutons tyrosine kinase in complex with compound 50. | 分子名称: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | 著者 | Marcotte, D.J. | 登録日 | 2019-02-14 | 公開日 | 2019-06-12 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens. Bioorg.Med.Chem., 27, 2019
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6VXQ
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![BU of 6vxq by Molmil](/molmil-images/mine/6vxq) | Bruton's tyrosine kinase in complex with compound 5 | 分子名称: | DIMETHYL SULFOXIDE, N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2020-02-23 | 公開日 | 2020-12-16 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J.Med.Chem., 63, 2020
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