PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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3FZK	Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors 分子名称: (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG family molecular chaperone regulator 1, ... 著者 Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. 登録日 2009-01-26 公開日 2009-03-17 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
2WYG	Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs 分子名称: (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN 著者 Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. 登録日 2009-11-16 公開日 2010-12-01 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.88 Å) 主引用文献 Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett., 20, 2010
4CTW	Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl) ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine 分子名称: (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2014-03-15 公開日 2014-05-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
2OF2	crystal structure of furanopyrimidine 8 bound to lck 分子名称: 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE, Proto-oncogene tyrosine-protein kinase LCK 著者 Martin, M.W. 登録日 2007-01-02 公開日 2007-02-27 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Discovery of novel 2,3-diarylfuro[2,3-b]pyridin-4-amines as potent and selective inhibitors of Lck: Synthesis, SAR, and pharmacokinetic properties. Bioorg.Med.Chem.Lett., 17, 2007
4CTT	Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine 分子名称: (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2014-03-15 公開日 2014-05-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
4CYQ	Leishmania major N-myristoyltransferase in complex with a hybrid inhibitor (compound 45). 分子名称: GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide, ... 著者 Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. 登録日 2014-04-14 公開日 2014-10-01 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors. J.Med.Chem., 57, 2014
4D3O	Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(3-(2-(1H-Pyrrolo(2,3-b)pyridin-6-yl)ethyl)-5-(aminomethyl) phenethyl)-4-methylpyridin-2-amine 分子名称: 6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine, CHLORIDE ION, GLYCEROL, ... 著者 Holden, J.K, Poulos, T.L. 登録日 2014-10-23 公開日 2015-01-14 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem., 58, 2015
3SFH	Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor 分子名称: (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one, ACETATE ION, Histone deacetylase 8, ... 著者 Stams, T, Vash, B. 登録日 2011-06-13 公開日 2011-07-20 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors. Bioorg.Med.Chem., 19, 2011
4DJP	Crystal Structure of wild-type HIV-1 Protease in Complex with MKP73 分子名称: PHOSPHATE ION, Pol polyprotein, methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate 著者 Schiffer, C.A, Nalam, M.N.L. 登録日 2012-02-02 公開日 2012-08-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. J.Med.Chem., 55, 2012
4DJR	Crystal Structure of wild-type HIV-1 Protease in Complex with MKP97 分子名称: PHOSPHATE ION, Pol polyprotein, [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate 著者 Schiffer, C.A, Nalam, M.N.L. 登録日 2012-02-02 公開日 2012-08-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. J.Med.Chem., 55, 2012
3FZL	Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, BAG family molecular chaperone regulator 1, ... 著者 Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. 登録日 2009-01-26 公開日 2009-03-17 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
4D3U	Structure of Bacillus subtilis Nitric Oxide Synthase H128S in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide 分子名称: CHLORIDE ION, GLYCEROL, N-PROPANOL, ... 著者 Holden, J.K, Poulos, T.L. 登録日 2014-10-23 公開日 2015-01-14 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.981 Å) 主引用文献 Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem., 58, 2015
4D3T	Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide 分子名称: CHLORIDE ION, GLYCEROL, N-PROPANOL, ... 著者 Holden, J.K, Poulos, T.L. 登録日 2014-10-23 公開日 2015-01-14 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem., 58, 2015
4CTX	Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl) ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2014-03-15 公開日 2014-05-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
3DCK	X-ray structure of D25N chemical analogue of HIV-1 protease complexed with ketomethylene isostere inhibitor 分子名称: (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide, Chemical analogue HIV-1 protease 著者 Torbeev, V.Y, Mandal, K, Terechko, V.A, Kent, S.B.H. 登録日 2008-06-03 公開日 2008-08-19 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Crystal structure of chemically synthesized HIV-1 protease and a ketomethylene isostere inhibitor based on the p2/NC cleavage site Bioorg.Med.Chem.Lett., 18, 2008
3DCR	X-ray structure of HIV-1 protease and hydrated form of ketomethylene isostere inhibitor 分子名称: Chemical analogue HIV-1 protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide 著者 Torbeev, V.Y, Mandal, K, Terechko, V.A, Kent, S.B.H. 登録日 2008-06-04 公開日 2008-08-19 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Crystal structure of chemically synthesized HIV-1 protease and a ketomethylene isostere inhibitor based on the p2/NC cleavage site Bioorg.Med.Chem.Lett., 18, 2008
4CTU	Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl) phenyl)propyl)-4-methylpyridin-2-amine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2014-03-15 公開日 2014-05-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.16 Å) 主引用文献 Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem., 57, 2014
4D32	Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine 分子名称: 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2014-10-20 公開日 2014-12-24 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.103 Å) 主引用文献 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
4D3B	Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine, ... 著者 Li, H, Poulos, T.L. 登録日 2014-10-20 公開日 2014-12-24 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.798 Å) 主引用文献 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
4G8V	Crystal structure of Ribonuclease A in complex with 5a 分子名称: 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine, Ribonuclease pancreatic 著者 Chatzileontiadou, D.S.M, Kantsadi, A.L, Leonidas, D.D. 登録日 2012-07-23 公開日 2012-11-21 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation. Bioorg.Med.Chem., 20, 2012
4D2Z	Structure of rat neuronal nitric oxide synthase heme domain in complex with (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-YL)pyrimidin-4-YL]ethyl}cyclopropanamine 分子名称: (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2014-10-20 公開日 2014-12-24 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.886 Å) 主引用文献 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
3FZM	Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors 分子名称: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein 著者 Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. 登録日 2009-01-26 公開日 2009-03-17 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
2WKY	Crystal structure of the ligand-binding core of GluR5 in complex with the agonist 4-AHCP 分子名称: 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE, CHLORIDE ION, GLUTAMATE RECEPTOR, ... 著者 Naur, P, Gajhede, M, Kastrup, J.S. 登録日 2009-06-18 公開日 2009-07-21 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 The Glutamate Receptor Glur5 Agonist (S)-2-Amino-3-(3-Hydroxy-7,8-Dihydro-6H-Cyclohepta[D]Isoxazol-4-Yl)Propionic Acid and the 8-Methyl Analogue: Synthesis, Molecular Pharmacology, and Biostructural Characterization J.Med.Chem., 52, 2009
4DAQ	Crystal structure of an intramolecular human telomeric DNA G-quadruplex 21-mer bound by the naphthalene diimide compound BMSG-SH-3 分子名称: 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, DNA (5'-D(*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), POTASSIUM ION 著者 Collie, G.W, Neidle, S. 登録日 2012-01-13 公開日 2013-01-16 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.754 Å) 主引用文献 Structure-based design and evaluation of naphthalene diimide g-quadruplex ligands as telomere targeting agents in pancreatic cancer cells. J.Med.Chem., 56, 2013
3FZH	Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors 分子名称: (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein 著者 Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. 登録日 2009-01-26 公開日 2009-03-17 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009

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