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

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4LUO	Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions 分子名称: 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit 著者 Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejniczak, E.T, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J. 登録日 2013-07-25 公開日 2013-12-11 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.54 Å) 主引用文献 Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach. J.Med.Chem., 56, 2013
4I7N	T4 Lysozyme L99A/M102H with 1-phenyl-2-propyn-1-ol bound 分子名称: (1R)-1-phenylprop-2-yn-1-ol, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ... 著者 Merski, M, Shoichet, B.K. 登録日 2012-11-30 公開日 2013-03-27 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
4I7P	T4 Lysozyme L99A/M102H with 4-bromoimidazole bound 分子名称: 2-HYDROXYETHYL DISULFIDE, 4-bromo-1H-imidazole, ACETATE ION, ... 著者 Merski, M, Shoichet, B.K. 登録日 2012-11-30 公開日 2013-03-27 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
4HWO	Crystal structure of E. coli Threonyl-tRNA synthetase bound to a novel inhibitor 分子名称: N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide, Threonine--tRNA ligase, ZINC ION 著者 Hilgers, M.T. 登録日 2012-11-08 公開日 2013-09-18 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.907 Å) 主引用文献 Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design. J.Med.Chem., 56, 2013
4HYI	X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain 分子名称: 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, GLYCEROL, Serine/threonine-protein kinase Chk1 著者 Fischmann, T.O. 登録日 2012-11-13 公開日 2013-03-06 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.399 Å) 主引用文献 Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
3HO2	Structure of E.coli FabF(C163A) in complex with Platencin 分子名称: 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 著者 Soisson, S.M, Parthasarathy, G. 登録日 2009-06-01 公開日 2010-02-09 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis. Bioorg.Med.Chem.Lett., 19, 2009
4I7K	T4 Lysozyme L99A/M102H with toluene bound 分子名称: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ... 著者 Merski, M, Shoichet, B.K. 登録日 2012-11-30 公開日 2013-03-27 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.72 Å) 主引用文献 The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
4N86	Crystal structure of human transthyretin complexed with glabridin 分子名称: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol, CALCIUM ION, Transthyretin 著者 Yokoyama, T, Kosaka, Y, Mizuguchi, M. 登録日 2013-10-17 公開日 2014-02-19 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (2.001 Å) 主引用文献 Crystal structures of human transthyretin complexed with glabridin J.Med.Chem., 57, 2014
4I7Q	T4 Lysozyme L99A/M102H with 4-trifluoromethylimidazole bound 分子名称: 2-HYDROXYETHYL DISULFIDE, 5-(trifluoromethyl)-1H-imidazole, ACETATE ION, ... 著者 Merski, M, Shoichet, B.K. 登録日 2012-11-30 公開日 2013-03-27 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
2WF0	Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide 分子名称: BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE 著者 Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. 登録日 2009-04-02 公開日 2009-05-19 最終更新日 2019-05-15 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics. Bioorg.Med.Chem.Lett., 19, 2009
3B66	Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-21 分子名称: 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile, Androgen receptor 著者 Bohl, C.E, Miller, D.D, Dalton, J.T. 登録日 2007-10-27 公開日 2008-09-09 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators Bioorg.Med.Chem.Lett., 18, 2008
3B67	Crystal structure of the androgen receptor ligand binding domain in complex with SARM C-23 分子名称: (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide, Androgen receptor 著者 Bohl, C.E, Miller, D.D, Dalton, J.T. 登録日 2007-10-27 公開日 2008-09-09 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators Bioorg.Med.Chem.Lett., 18, 2008
3KB7	Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor 分子名称: 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide, L(+)-TARTARIC ACID, Serine/threonine-protein kinase PLK1, ... 著者 Bossi, R.T, Bertrand, J.A. 登録日 2009-10-20 公開日 2010-05-19 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors J.Med.Chem., 53, 2010
4D33	Structure of bovine endothelial 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, BETA-MERCAPTOETHANOL, ... 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 (2.087 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
2GM9	Structure of rabbit muscle glycogen phosphorylase in complex with thienopyrrole 分子名称: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ... 著者 Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Minshull, C, Rowsell, S, Pauptit, R.A. 登録日 2006-04-06 公開日 2007-02-13 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies. Bioorg.Med.Chem.Lett., 16, 2006
4N85	Crystal structure of human transthyretin 分子名称: CALCIUM ION, Transthyretin 著者 Yokoyama, T, Kosaka, Y, Mizuguchi, M. 登録日 2013-10-17 公開日 2014-02-19 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Crystal structures of human transthyretin complexed with glabridin J.Med.Chem., 57, 2014
3B65	Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-24 分子名称: (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide, Androgen receptor 著者 Bohl, C.E, Miller, D.D, Dalton, J.T. 登録日 2007-10-27 公開日 2008-09-09 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators Bioorg.Med.Chem.Lett., 18, 2008
2B3E	Crystal structure of DB819-D(CGCGAATTCGCG)2 complex. 分子名称: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE, MAGNESIUM ION 著者 Campbell, N.H, Evans, D.A, Lee, M.P, Parkinson, G.N, Neidle, S. 登録日 2005-09-20 公開日 2005-11-22 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (1.36 Å) 主引用文献 Targeting the DNA minor groove with fused ring dicationic compounds: Comparison of in silico screening and a high-resolution crystal structure. Bioorg.Med.Chem.Lett., 16, 2006
4IKS	Crystal structure of truncated (delta 1-89) human methionine aminopeptidase Type 1 in complex with N1-(5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl)-N2-(6-(trifluoromethyl)pyridin-2-yl)ethane-1,2-diamine 分子名称: COBALT (II) ION, GLYCEROL, Methionine aminopeptidase 1, ... 著者 Addlagatta, A, Kishor, C, Arya, T. 登録日 2012-12-28 公開日 2013-12-11 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Identification, Biochemical and Structural Evaluation of Species-Specific Inhibitors against Type I Methionine Aminopeptidases J.Med.Chem., 56, 2013
4IKR	Crystal structure of Type 1 human methionine aminopeptidase in complex with 2-(4-(5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl)piperazin-1-yl)ethanol 分子名称: 2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol, COBALT (II) ION, GLYCEROL, ... 著者 Addlagatta, A, Kishor, C, Arya, T. 登録日 2012-12-28 公開日 2013-12-11 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Identification, Biochemical and Structural Evaluation of Species-Specific Inhibitors against Type I Methionine Aminopeptidases J.Med.Chem., 56, 2013
2P95	Factor xa in complex with the inhibitor 5-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido) cyclopentyl)thiophene-2-carboxamide 分子名称: 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE, Factor Xa 著者 Chang, C.-H. 登録日 2007-03-23 公開日 2007-07-24 最終更新日 2017-10-18 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa Bioorg.Med.Chem.Lett., 17, 2007
3B68	Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-4 分子名称: (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide, Androgen receptor 著者 Bohl, C.E, Miller, D.D, Dalton, J.T. 登録日 2007-10-27 公開日 2008-09-09 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators Bioorg.Med.Chem.Lett., 18, 2008
3H6K	Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Ortho-chlro-sulfonyl-piperazine Inhibitor 分子名称: 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE 著者 Bard, J, Svenson, K. 登録日 2009-04-23 公開日 2009-12-01 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.187 Å) 主引用文献 Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model. J.Med.Chem., 52, 2009
2WEZ	Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide 分子名称: BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE 著者 Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. 登録日 2009-04-02 公開日 2009-05-19 最終更新日 2019-05-15 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics. Bioorg.Med.Chem.Lett., 19, 2009
2GJ4	Structure of rabbit muscle glycogen phosphorylase in complex with ligand 分子名称: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ... 著者 Otterbein, L.R, Pannifer, A.D, Tucker, J, Breed, J, Oikonomakos, N.G, Rowsell, S, Pauptit, R.A, Claire, M. 登録日 2006-03-30 公開日 2007-02-13 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Novel thienopyrrole glycogen phosphorylase inhibitors: synthesis, in vitro SAR and crystallographic studies. Bioorg.Med.Chem.Lett., 16, 2006

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