2ASK
 
 | | Structure of human Artemin | | 分子名称: | SULFATE ION, artemin | | 著者 | Silvian, L, Jin, P, Carmillo, P, Boriack-Sjodin, P.A, Pelletier, C, Rushe, M, Gong, B.J, Sah, D, Pepinsky, B, Rossomando, A. | | 登録日 | 2005-08-23 | | 公開日 | 2006-06-13 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Artemin crystal structure reveals insights into heparan sulfate binding.
Biochemistry, 45, 2006
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4DHF
 | | Structure of Aurora A mutant bound to Biogenidec cpd 15 | | 分子名称: | 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Aurora kinase A, MAGNESIUM ION, ... | | 著者 | Silvian, L, Marcotte, D.J. | | 登録日 | 2012-01-27 | | 公開日 | 2012-07-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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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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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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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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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
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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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3KYM
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3KYK
 | | Crystal structure of li33 Igg1 Fab | | 分子名称: | Heavy Chain Li33 IgG1, Light Chain Li33 IgG1, SULFATE ION | | 著者 | Silvian, L.F, Pepinsky, R.B, Walus, L. | | 登録日 | 2009-12-06 | | 公開日 | 2010-03-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Improving the solubility of anti-LINGO-1 monoclonal antibody Li33 by isotype switching and targeted mutagenesis.
Protein Sci., 19, 2010
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3KJ4
 | | Structure of rat Nogo receptor bound to 1D9 antagonist antibody | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab fragment 1D9 heavy chain, ... | | 著者 | Silvian, L.F. | | 登録日 | 2009-11-02 | | 公開日 | 2010-09-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Resolution of disulfide heterogeneity in Nogo receptor 1 fusion proteins by molecular engineering.
Biotechnol Appl Biochem, 57, 2010
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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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3BRT
 | | NEMO/IKK association domain structure | | 分子名称: | Inhibitor of nuclear factor kappa-B kinase subunit beta,Inhibitor of nuclear factor kappa-B kinase subunit alpha, NF-kappa-B essential modulator | | 著者 | Silvian, L.F. | | 登録日 | 2007-12-21 | | 公開日 | 2008-04-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structure of a NEMO/IKK-Associating Domain Reveals Architecture of the Interaction Site.
Structure, 16, 2008
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3BQM
 | | LFA-1 I domain bound to inhibitors | | 分子名称: | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline, Integrin alpha-L | | 著者 | Silvian, L.F. | | 登録日 | 2007-12-20 | | 公開日 | 2008-08-19 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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3BRV
 | | NEMO/IKKb association domain structure | | 分子名称: | Inhibitor of nuclear factor kappa-B kinase subunit beta, NF-kappa-B essential modulator | | 著者 | Silvian, L.F. | | 登録日 | 2007-12-21 | | 公開日 | 2008-04-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure of a NEMO/IKK-Associating Domain Reveals Architecture of the Interaction Site.
Structure, 16, 2008
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3BQN
 | | LFA-1 I domain bound to inhibitors | | 分子名称: | 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine, Integrin alpha-L | | 著者 | Silvian, L.F. | | 登録日 | 2007-12-20 | | 公開日 | 2008-08-19 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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3E2M
 | | LFA-1 I domain bound to inhibitors | | 分子名称: | Integrin alpha-L, cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid | | 著者 | Silvian, L.F. | | 登録日 | 2008-08-05 | | 公開日 | 2008-08-19 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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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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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
 | | 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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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
 | | 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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3PWY
 | | Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide | | 著者 | Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. | | 登録日 | 2010-12-09 | | 公開日 | 2011-04-20 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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3QC4
 | | PDK1 in complex with DFG-OUT inhibitor xxx | | 分子名称: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | 著者 | Arndt, J.W. | | 登録日 | 2011-01-15 | | 公開日 | 2011-04-20 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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7N4S
 | | Bruton's tyrosine kinase in complex with compound 65 | | 分子名称: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4R
 | | Bruton's tyrosine kinase in complex with compound 21 | | 分子名称: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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