5TTF
 
 | | Crystal structure of catalytic domain of G9a with MS012 | | 分子名称: | CHLORIDE ION, Histone-lysine N-methyltransferase EHMT2, N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine, ... | | 著者 | DONG, A, ZENG, H, LIU, J, XIONG, Y, BABAULT, N, JIN, J, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, WU, H, BROWN, P.J, Structural Genomics Consortium (SGC) | | 登録日 | 2016-11-03 | | 公開日 | 2016-12-21 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
J. Med. Chem., 60, 2017
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3BS3
 | | Crystal structure of a putative DNA-binding protein from Bacteroides fragilis | | 分子名称: | 1,2-ETHANEDIOL, Putative DNA-binding protein, SULFATE ION | | 著者 | Cuff, M.E, Bigelow, L, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2007-12-21 | | 公開日 | 2008-01-15 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | The structure of a putative DNA-binding protein from Bacteroides fragilis.
TO BE PUBLISHED
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5PB8
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B in complex with N09522a | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, P-HYDROXYACETOPHENONE | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-03 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.649 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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1GLL
 | | ESCHERICHIA COLI GLYCEROL KINASE MUTANT WITH BOUND ATP ANALOG SHOWING SUBSTANTIAL DOMAIN MOTION | | 分子名称: | GLYCEROL, GLYCEROL KINASE, MAGNESIUM ION, ... | | 著者 | Bystrom, C.E, Pettigrew, D.W, Branchaud, B.P, Remington, S.J. | | 登録日 | 1998-09-24 | | 公開日 | 1999-05-18 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Crystal structures of Escherichia coli glycerol kinase variant S58-->W in complex with nonhydrolyzable ATP analogues reveal a putative active conformation of the enzyme as a result of domain motion.
Biochemistry, 38, 1999
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1SEQ
 | | Fab MNAC13 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ISOPROPYL ALCOHOL, Monoclonal Antibody MNAC13, ... | | 著者 | Covaceuszach, S, Cattaneo, A, Lamba, D. | | 登録日 | 2004-02-18 | | 公開日 | 2005-03-01 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Neutralization of NGF-TrkA Receptor Interaction by the Novel Antagonistic anti-TrkA Monoclonal Antibody MNAC13: a Structural Insight
Proteins, 58, 2005
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7GNL
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-1 (Mpro-P2757) | | 分子名称: | (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.681 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7X05
 | | CryoEM structure of chitin synthase 1 from Phytophthora sojae complexed with the nascent chitooligosaccharide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitin synthase, MANGANESE (II) ION, ... | | 著者 | Chen, W, Cao, P, Gong, Y, Yang, Q. | | 登録日 | 2022-02-21 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-06-26 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Structural basis for directional chitin biosynthesis.
Nature, 610, 2022
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9BG9
 | | Tri-complex of Daraxonrasib (RMC-6236), KRAS WT, and CypA | | 分子名称: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2024-04-18 | | 公開日 | 2025-03-19 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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9BGC
 | | Tri-complex of Daraxonrasib (RMC-6236), KRAS G12R, and CypA | | 分子名称: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Bieder, R, Bar Ziv, T, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2024-04-18 | | 公開日 | 2025-03-19 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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3BWF
 | | Crystal structure of the human Pim1 in complex with an osmium compound | | 分子名称: | PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX, Proto-oncogene serine/threonine-protein kinase Pim-1, SULFATE ION | | 著者 | Maksimoska, J, Filippakopoulos, P, Knapp, S, Meggers, E. | | 登録日 | 2008-01-09 | | 公開日 | 2008-06-24 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Similar biological activities of two isostructural ruthenium and osmium complexes.
Chemistry, 14, 2008
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6BMB
 | | Crystal structure of Arabidopsis Dehydroquinate dehydratase-shikimate dehydrogenase (T381G mutant) in complex with tartrate and shikimate | | 分子名称: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, Bifunctional 3-dehydroquinate dehydratase/shikimate dehydrogenase, chloroplastic, ... | | 著者 | Christendat, D, Peek, J. | | 登録日 | 2017-11-14 | | 公開日 | 2017-12-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.077 Å) | | 主引用文献 | Structural and biochemical approaches uncover multiple evolutionary trajectories of plant quinate dehydrogenases.
Plant J., 2018
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5FGE
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4OH4
 | | Crystal structure of BRI1 in complex with BKI1 | | 分子名称: | BRI1 kinase inhibitor 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Protein BRASSINOSTEROID INSENSITIVE 1 | | 著者 | Wang, J, Wang, J, Wu, J.W, Wang, Z.X. | | 登録日 | 2014-01-17 | | 公開日 | 2014-10-29 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structural insights into the negative regulation of BRI1 signaling by BRI1-interacting protein BKI1.
Cell Res., 24, 2014
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9BG6
 | | Tri-complex of Daraxonrasib (RMC-6236), KRAS G12V, and CypA | | 分子名称: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2024-04-18 | | 公開日 | 2025-03-19 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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5PYJ
 | | PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 79) | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclear autoantigen Sp-100, ... | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-08 | | 公開日 | 2017-03-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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6LIL
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7GNH
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-853c0ffa-9 (Mpro-P2649) | | 分子名称: | 1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.785 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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5PZJ
 | | PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 115) | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclear autoantigen Sp-100, ... | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-08 | | 公開日 | 2017-03-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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2WXK
 | | The crystal structure of the murine class IA PI 3-kinase p110delta in complex with INK666. | | 分子名称: | 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | 著者 | Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L. | | 登録日 | 2009-11-09 | | 公開日 | 2010-01-12 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
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3MAM
 | | A molecular switch changes the low to the high affinity state in the substrate binding protein AfProX | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Osmoprotection protein (ProX), ... | | 著者 | Tschapek, B, Pittelkow, M, Bremer, E, Schmitt, L, Smits, S.H. | | 登録日 | 2010-03-24 | | 公開日 | 2011-04-06 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Arg149 Is Involved in Switching the Low Affinity, Open State of the Binding Protein AfProX into Its High Affinity, Closed State.
J.Mol.Biol., 411, 2011
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4TU7
 | | Structure of U2AF65 D231V variant with BrU5 DNA | | 分子名称: | 1,4-DIETHYLENE DIOXIDE, DNA (5'-D(*UP*UP*UP*UP*(BRU)P*UP*U)-3'), GLYCEROL, ... | | 著者 | Agrawal, A.A, Jenkins, J.L, Kielkopf, C.L. | | 登録日 | 2014-06-24 | | 公開日 | 2014-11-26 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.087 Å) | | 主引用文献 | Structure-guided U2AF65 variant improves recognition and splicing of a defective pre-mRNA.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4B71
 | | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | | 分子名称: | (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | | 著者 | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | | 登録日 | 2012-08-16 | | 公開日 | 2012-10-03 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
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9BG7
 | | Tri-complex of Compound-6, KRAS G12V, and CypA | | 分子名称: | Isoform 2B of GTPase KRas, MAGNESIUM ION, N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name), ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | 登録日 | 2024-04-18 | | 公開日 | 2025-03-19 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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5Q13
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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6EL6
 | | Glucocorticoid Receptor in complex with compound 4 | | 分子名称: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | | 著者 | Edman, K, Wissler, L. | | 登録日 | 2017-09-28 | | 公開日 | 2018-02-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
J. Med. Chem., 61, 2018
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