3OMQ
 
 | | Fragment-Based Design of novel Estrogen Receptor Ligands | | 分子名称: | 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol, Estrogen receptor beta, Nuclear receptor coactivator 1 | | 著者 | Moecklinghoff, S, van Otterlo, W.A, Rose, R, Fuchs, S, Dominguez Seoane, M, Waldmann, H, Ottmann, C, Brunsveld, L. | | 登録日 | 2010-08-27 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
J.Med.Chem., 54, 2011
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3OMP
 | | Fragment-Based Design of novel Estrogen Receptor Ligands | | 分子名称: | 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol, Estrogen receptor beta, Nuclear receptor coactivator 1 | | 著者 | Moecklinghoff, S, van Otterlo, W.A, Rose, R, Fuchs, S, Dominguez Seoane, M, Waldmann, H, Ottmann, C, Brunsveld, L. | | 登録日 | 2010-08-27 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
J.Med.Chem., 54, 2011
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3OMO
 | | Fragment-Based Design of novel Estrogen Receptor Ligands | | 分子名称: | 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol, Estrogen receptor beta, Nuclear receptor coactivator 1 | | 著者 | Moecklinghoff, S, van Otterlo, W.A, Rose, R, Fuchs, S, Dominguez Seoane, M, Waldmann, H, Ottmann, C, Brunsveld, L. | | 登録日 | 2010-08-27 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
J.Med.Chem., 54, 2011
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4DLJ
 | | Human p38 MAP kinase in complex with RL163 | | 分子名称: | 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | 著者 | Gruetter, C, Termathe, M. | | 登録日 | 2012-02-06 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase.
Plos One, 7, 2012
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4DLI
 | | Human p38 MAP kinase in complex with RL87 | | 分子名称: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Gruetter, C, Getlik, M, Simard, J.R, Rauh, D. | | 登録日 | 2012-02-06 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase.
Plos One, 7, 2012
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2BDY
 | | thrombin in complex with inhibitor | | 分子名称: | Hirudin IIIB', N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE, SODIUM ION, ... | | 著者 | Xue, Y. | | 登録日 | 2005-10-21 | | 公開日 | 2006-10-24 | | 最終更新日 | 2017-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure.
Bioorg.Med.Chem.Lett., 16, 2006
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6S89
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-07-09 | | 公開日 | 2019-10-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.701 Å) | | 主引用文献 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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6S8A
 | | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-07-09 | | 公開日 | 2019-10-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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6HVE
 | | Kinase domain of cSrc in complex with compound 9 | | 分子名称: | Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide | | 著者 | Keul, M, Mueller, M.P, Rauh, D. | | 登録日 | 2018-10-10 | | 公開日 | 2019-10-23 | | 最終更新日 | 2020-01-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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6HVF
 | | Kinase domain of cSrc in complex with compound 29B | | 分子名称: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide | | 著者 | Keul, M, Mueller, M.P, Rauh, D. | | 登録日 | 2018-10-10 | | 公開日 | 2019-10-23 | | 最終更新日 | 2020-01-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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6TFW
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18d | | 分子名称: | CHLORIDE ION, Epidermal growth factor receptor, MAGNESIUM ION, ... | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFZ
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 | | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFY
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18c | | 分子名称: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFV
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TG1
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b | | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SODIUM ION, ... | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TFU
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d | | 分子名称: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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6TG0
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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3LOK
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