2WI3
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 分子名称: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, HEAT SHOCK PROTEIN, HSP 90-ALPHA, ... | 著者 | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | 登録日 | 2009-05-08 | 公開日 | 2009-07-28 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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3DZ5
| Human AdoMetDC with covalently bound 5'-[(2-aminooxyethyl)methylamino]-5'-deoxy-8-methyladenosine | 分子名称: | 1,4-DIAMINOBUTANE, 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine, S-adenosylmethionine decarboxylase alpha chain, ... | 著者 | Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E. | 登録日 | 2008-07-29 | 公開日 | 2009-03-10 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine J.Med.Chem., 52, 2009
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2HAM
| Crystal structure of VDR LBD complexed to 2alpha-propyl-calcitriol | 分子名称: | 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | 著者 | Hourai, S, Rochel, N, Moras, D. | 登録日 | 2006-06-13 | 公開日 | 2006-08-29 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
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2HAR
| Crystal structure of VDR LBD in complex with 2 alpha-(3-hydroxy-1-propoxy) calcitriol | 分子名称: | 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | 著者 | Hourai, S, Rochel, N, Moras, D. | 登録日 | 2006-06-13 | 公開日 | 2006-08-29 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
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3O23
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2WI7
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 分子名称: | 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | 登録日 | 2009-05-08 | 公開日 | 2009-07-28 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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3DZ3
| Human AdoMetDC F223A mutant with covalently bound S-Adenosylmethionine methyl ester | 分子名称: | 1,4-DIAMINOBUTANE, S-ADENOSYLMETHIONINE METHYL ESTER, S-adenosylmethionine decarboxylase alpha chain, ... | 著者 | Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E. | 登録日 | 2008-07-29 | 公開日 | 2009-03-10 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine J.Med.Chem., 52, 2009
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2WI2
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 分子名称: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | 登録日 | 2009-05-08 | 公開日 | 2009-07-28 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2WI4
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 分子名称: | 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine, HEAT SHOCK PROTEIN, HSP 90-ALPHA | 著者 | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | 登録日 | 2009-05-08 | 公開日 | 2009-07-28 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2O1Y
| Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand | 分子名称: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-X | 著者 | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | 登録日 | 2006-11-29 | 公開日 | 2007-02-27 | 最終更新日 | 2023-12-27 | 実験手法 | SOLUTION NMR | 主引用文献 | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL. J.Med.Chem., 50, 2007
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3ESP
| Human transthyretin (TTR) complexed with N-(3,5-Dibromo-4-hydroxyphenyl)-3,5-dimethyl-4-hydroxybenzamide | 分子名称: | N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide, Transthyretin | 著者 | Connelly, S, Wilson, I.A. | 登録日 | 2008-10-06 | 公開日 | 2009-04-07 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Toward optimization of the second aryl substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies. J.Med.Chem., 52, 2009
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2HAS
| Crystal structure of VDR LBD in complex with 2alpha-(1-propoxy) calcitriol | 分子名称: | 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | 著者 | Hourai, S, Rochel, N, Moras, D. | 登録日 | 2006-06-13 | 公開日 | 2006-08-29 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
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2HB8
| Crystal structure of VDR LBD in complex with 2alpha-methyl calcitriol | 分子名称: | 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3, Vitamin D3 receptor | 著者 | Hourai, S, Rochel, N, Moras, D. | 登録日 | 2006-06-14 | 公開日 | 2006-08-29 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
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3R7Q
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2JK6
| Structure of Trypanothione Reductase from Leishmania infantum | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TRYPANOTHIONE REDUCTASE | 著者 | Baiocco, P, Colotti, G, Franceschini, S, Ilari, A. | 登録日 | 2008-08-21 | 公開日 | 2009-04-28 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Molecular Basis of Antimony Treatment in Leishmaniasis. J.Med.Chem., 52, 2009
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7Y8P
| Crystal structure of 4'-selenoRNA duplex | 分子名称: | COBALT HEXAMMINE(III), RNA (5'-R(*GP*GP*AP*(IKS)P*(ILK)P*(IKS)P*GP*AP*GP*UP*CP*C)-3') | 著者 | Kondo, J, Minakawa, N, Ohta, M, Takahashi, H, Tarashima, N. | 登録日 | 2022-06-24 | 公開日 | 2023-05-03 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Synthesis and properties of fully-modified 4'-selenoRNA, an endonuclease-resistant RNA analog. Bioorg.Med.Chem., 76, 2022
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3ESN
| Human transthyretin (TTR) complexed with N-(3,5-Dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide | 分子名称: | N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide, Transthyretin | 著者 | Connelly, S, Wilson, I.A. | 登録日 | 2008-10-06 | 公開日 | 2009-04-07 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Toward optimization of the second aryl substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies. J.Med.Chem., 52, 2009
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2XAB
| Structure of HSP90 with an inhibitor bound | 分子名称: | 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | 登録日 | 2010-03-30 | 公開日 | 2010-08-11 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design. J.Med.Chem., 53, 2010
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7YHB
| Crystal structure of VIM-2 MBL in complex with (2-(4-phenyl-1H-1,2,3-triazol-1-yl)benzyl)phosphonic acid | 分子名称: | Beta-lactamase class B VIM-2, ZINC ION, [2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid | 著者 | Li, G.-B, Yan, Y.-H. | 登録日 | 2022-07-13 | 公開日 | 2023-06-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YH9
| Crystal structure of IMP-1 MBL in complex with 3-(4-benzyl-1H-1,2,3-triazol-1-yl)phthalic acid | 分子名称: | 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B IMP-1, ZINC ION | 著者 | Li, G.-B, Yan, Y.-H. | 登録日 | 2022-07-13 | 公開日 | 2023-06-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | 主引用文献 | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHD
| Crystal structure of VIM-2 MBL in complex with 3-(4-(4-(2-aminoethoxy)phenyl)-1H-1,2,3-triazol-1-yl)phthalic acid | 分子名称: | 3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | 著者 | Li, G.-B, Yan, Y.-H. | 登録日 | 2022-07-13 | 公開日 | 2023-06-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.696 Å) | 主引用文献 | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHC
| Crystal structure of VIM-2 MBL in complex with 3-(4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl)phthalic acid | 分子名称: | 3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | 著者 | Li, G.-B, Yan, Y.-H. | 登録日 | 2022-07-13 | 公開日 | 2023-06-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.153 Å) | 主引用文献 | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHA
| Crystal structure of IMP-1 MBL in complex with (3-(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)benzyl)phosphonic acid | 分子名称: | Beta-lactamase class B IMP-1, ZINC ION, [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid | 著者 | Li, G.-B, Yan, Y.-H. | 登録日 | 2022-07-13 | 公開日 | 2023-06-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.135 Å) | 主引用文献 | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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2XDK
| Structure of HSP90 with small molecule inhibitor bound | 分子名称: | 2-AMINO-4-PYRIDYL-PYRIMIDINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | 登録日 | 2010-05-04 | 公開日 | 2010-09-01 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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3QZ2
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