6W06
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![BU of 6w06 by Molmil](/molmil-images/mine/6w06) | Bruton's tyrosine kinase in complex with compound 6 | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide, DIMETHYL SULFOXIDE, ... | 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 (1.55 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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3LPU
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![BU of 3lpu by Molmil](/molmil-images/mine/3lpu) | HIV integrase | 分子名称: | (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid, 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol, CALCIUM ION, ... | 著者 | Nicolet, S, Christ, F, Voet, A, Marchand, A, Strelkov, S.V, de Maeyer, M, Chaltin, P, Debyzer, Z. | 登録日 | 2010-02-06 | 公開日 | 2010-05-12 | 最終更新日 | 2021-11-10 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nat.Chem.Biol., 6, 2010
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3LPT
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![BU of 3lpt by Molmil](/molmil-images/mine/3lpt) | HIV integrase | 分子名称: | (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid, 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol, CALCIUM ION, ... | 著者 | Nicolet, S, Christ, F, Voet, A, Marchand, A, Strelkov, S.V, de Maeyer, M, Chaltin, P, Debyzer, Z. | 登録日 | 2010-02-05 | 公開日 | 2010-05-12 | 最終更新日 | 2021-11-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nat.Chem.Biol., 6, 2010
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3CM1
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![BU of 3cm1 by Molmil](/molmil-images/mine/3cm1) | |
4X7Q
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![BU of 4x7q by Molmil](/molmil-images/mine/4x7q) | PIM2 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, PHOSPHATE ION, Serine/threonine-protein kinase pim-2 | 著者 | Marcotte, D.J, Silvian, L.F. | 登録日 | 2014-12-09 | 公開日 | 2015-02-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structure-based design of low-nanomolar PIM kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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3DEE
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![BU of 3dee by Molmil](/molmil-images/mine/3dee) | |
3DCX
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![BU of 3dcx by Molmil](/molmil-images/mine/3dcx) | |
3DUE
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![BU of 3due by Molmil](/molmil-images/mine/3due) | |
3BOS
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![BU of 3bos by Molmil](/molmil-images/mine/3bos) | |
3D00
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![BU of 3d00 by Molmil](/molmil-images/mine/3d00) | |
3CGH
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![BU of 3cgh by Molmil](/molmil-images/mine/3cgh) | |
8FLH
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![BU of 8flh by Molmil](/molmil-images/mine/8flh) | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | 分子名称: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2022-12-21 | 公開日 | 2023-03-01 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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8FLG
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![BU of 8flg by Molmil](/molmil-images/mine/8flg) | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | 分子名称: | DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2022-12-21 | 公開日 | 2023-03-01 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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8FLV
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![BU of 8flv by Molmil](/molmil-images/mine/8flv) | Bruton's tyrosine kinase in complex with compound 34 | 分子名称: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2022-12-22 | 公開日 | 2023-04-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
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5EJV
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![BU of 5ejv by Molmil](/molmil-images/mine/5ejv) | RORy in complex with T090131718 and Coactivator peptide EBI96 | 分子名称: | EBI96 Coactivator Peptide, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.M. | 登録日 | 2015-11-02 | 公開日 | 2016-04-27 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design. Bioorg.Med.Chem.Lett., 26, 2016
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5ETH
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![BU of 5eth by Molmil](/molmil-images/mine/5eth) | RORy in complex with inverse agonist 3. | 分子名称: | 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.M. | 登録日 | 2015-11-17 | 公開日 | 2016-04-27 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.803 Å) | 主引用文献 | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design. Bioorg.Med.Chem.Lett., 26, 2016
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4ZJW
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![BU of 4zjw by Molmil](/molmil-images/mine/4zjw) | RORgamma in complex with inverse agonist 16 | 分子名称: | 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-04-29 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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4ZJR
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![BU of 4zjr by Molmil](/molmil-images/mine/4zjr) | RORgamma in complex with inverse agonist 48 | 分子名称: | 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-04-29 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.702 Å) | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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4ZOM
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![BU of 4zom by Molmil](/molmil-images/mine/4zom) | RORgamma in complex with inverse agonist 4j. | 分子名称: | N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-05-06 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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3B77
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![BU of 3b77 by Molmil](/molmil-images/mine/3b77) | |
3BYQ
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![BU of 3byq by Molmil](/molmil-images/mine/3byq) | |
2Q8U
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![BU of 2q8u by Molmil](/molmil-images/mine/2q8u) | |
2RA9
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![BU of 2ra9 by Molmil](/molmil-images/mine/2ra9) | |
2RE3
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![BU of 2re3 by Molmil](/molmil-images/mine/2re3) | |
2QTP
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![BU of 2qtp by Molmil](/molmil-images/mine/2qtp) | |