PDB: 160289 件ウェブページステータス検索Chemie searchBIRD

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3V8T	Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477 分子名称: 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK 著者 McLean, L.R, Zhang, Y. 登録日 2011-12-23 公開日 2012-05-02 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase. Bioorg.Med.Chem.Lett., 22, 2012
4I0G	Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 分子名称: 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION 著者 Yao, N, Brecht, E. 登録日 2012-11-16 公開日 2013-03-06 最終更新日 2013-04-24 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
2OG8	crystal structure of aminoquinazoline 36 bound to Lck 分子名称: N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK 著者 Huang, X. 登録日 2007-01-05 公開日 2007-02-27 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity J.Med.Chem., 49, 2006
4HZT	Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 分子名称: 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION 著者 Yao, N, Brecht, E. 登録日 2012-11-15 公開日 2013-03-06 最終更新日 2013-04-24 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
2FME	Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide 分子名称: (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... 著者 Sheriff, S. 登録日 2006-01-09 公開日 2006-04-18 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series Bioorg.Med.Chem.Lett., 16, 2006
5H8D	Crystal structure of an ASC binding nanobody 分子名称: VHH nanobody 著者 Lu, A, Schmidt, F.I, Ruan, J, Tang, C, Wu, H, Ploegh, H.L. 登録日 2015-12-23 公開日 2016-04-06 最終更新日 2016-05-18 実験手法 X-RAY DIFFRACTION (1.89 Å) 主引用文献 A single domain antibody fragment that recognizes the adaptor ASC defines the role of ASC domains in inflammasome assembly. J.Exp.Med., 213, 2016
4JPS	Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors 分子名称: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... 著者 Knapp, M.S, Elling, R.A. 登録日 2013-03-19 公開日 2014-04-02 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 NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation. Bioorg.Med.Chem.Lett., 23, 2013
2R2M	2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors 分子名称: Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... 著者 Spurlino, J. 登録日 2007-08-27 公開日 2008-08-26 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors Bioorg.Med.Chem.Lett., 17, 2007
4K8A	Fragment-based discovery of Focal Adhesion Kinase Inhibitors 分子名称: 3-bromo-5-(2H-tetrazol-5-yl)pyridine, Focal adhesion kinase 1 著者 Graedler, U, Bomke, J, Musil, D, Dresing, V, Lehmann, M, Hoelzemann, G, Esdar, C, Krier, M, Heinrich, T. 登録日 2013-04-18 公開日 2013-09-11 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.91 Å) 主引用文献 Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
6KRO	Tankyrase-2 in complex with RK-582 分子名称: 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one, GLYCEROL, PHOSPHATE ION, ... 著者 Niwa, H, Shirai, F, Sato, S, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. 登録日 2019-08-22 公開日 2020-04-01 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J.Med.Chem., 63, 2020
6KSG	Vibrio cholerae Methionine Aminopeptidase in holo form 分子名称: GLYCEROL, Methionine aminopeptidase, NICKEL (II) ION, ... 著者 Pillalamarri, V, Addlagatta, A. 登録日 2019-08-23 公開日 2020-08-26 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Methionine aminopeptidases with short sequence inserts within the catalytic domain are differentially inhibited: Structural and biochemical studies of three proteins from Vibrio spp. Eur.J.Med.Chem., 209, 2020
6L40	Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo 分子名称: ATP-dependent Clp protease proteolytic subunit, [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid 著者 Luo, Y.F, Bao, R, Ju, Y, He, L.H. 登録日 2019-10-15 公開日 2020-07-08 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.209 Å) 主引用文献 Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockersin Vitroandin Vivo. J.Med.Chem., 63, 2020
7D36	Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide 分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ... 著者 Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. 登録日 2020-09-18 公開日 2021-07-28 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction. Eur.J.Med.Chem., 216, 2021
5QKC	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A1_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2024-04-24 実験手法 X-RAY DIFFRACTION (2.146 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKS	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A8_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.118 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QL9	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_2) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.151 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLS	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D11_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.007 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM7	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E2_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.037 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKI	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_2) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.304 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKT	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A9_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.896 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLE	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C2_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.954 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLR	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D10_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.972 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM3	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E1_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.982 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMH	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F11_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.079 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMY	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G4_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.217 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020

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