PDB: 161444 件ウェブページステータス検索Chemie searchBIRD

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3KAI	Structure-guided design of alpha-amino acid-derived Pin1 inhibitors 分子名称: (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 著者 Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. 登録日 2009-10-19 公開日 2009-12-22 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
4JT9	Crystal Structure of human SIRT3 with ELT inhibitor 3 [14-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide] 分子名称: 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, GLYCEROL, NAD-dependent protein deacetylase sirtuin-3, ... 著者 Dai, H. 登録日 2013-03-22 公開日 2013-04-24 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.24 Å) 主引用文献 Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
4JT8	Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[ 分子名称: 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... 著者 Dai, H. 登録日 2013-03-22 公開日 2013-04-24 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.26 Å) 主引用文献 Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
3SL4	Crystal structure of the catalytic domain of PDE4D2 with compound 10D 分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... 著者 Feil, S.F. 登録日 2011-06-24 公開日 2011-10-26 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2. Bioorg.Med.Chem.Lett., 21, 2011
3KAC	Structure-guided design of alpha-amino acid-derived Pin1 inhibitors 分子名称: 3-(1H-benzimidazol-2-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 著者 Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. 登録日 2009-10-19 公開日 2009-12-22 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
3KAH	Structure-guided design of alpha-amino acid-derived Pin1 inhibitors 分子名称: 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 著者 Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. 登録日 2009-10-19 公開日 2009-12-22 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
3DV5	Crystal structure of human beta-secretase in complex with NVP-BAV544 分子名称: (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 著者 Rondeau, J.-M. 登録日 2008-07-18 公開日 2009-02-24 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo. Bioorg.Med.Chem.Lett., 19, 2009
3R22	Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) 分子名称: N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 著者 Zhang, L, Fan, J, Chong, J.-H, Cesana, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. 登録日 2011-03-11 公開日 2011-08-10 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
3KAB	Structure-guided design of alpha-amino acid-derived Pin1 inhibitors 分子名称: 6-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... 著者 Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. 登録日 2009-10-19 公開日 2009-12-22 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.19 Å) 主引用文献 Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
3KRJ	cFMS tyrosine kinase in complex with 4-Cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide 分子名称: 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide, ACETATE ION, Macrophage colony-stimulating factor 1 receptor, ... 著者 Schubert, C. 登録日 2009-11-18 公開日 2010-12-01 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141). J.Med.Chem., 54, 2011
3SL6	Crystal structure of the catalytic domain of PDE4D2 with compound 12c 分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... 著者 Feil, S.F. 登録日 2011-06-24 公開日 2011-10-26 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.44 Å) 主引用文献 Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2. Bioorg.Med.Chem.Lett., 21, 2011
2F4B	Crystal structure of the ligand binding domain of human PPAR-gamma in complex with an agonist 分子名称: (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma 著者 Lu, I.L, Peng, Y.H, Mahindroo, N, Hsieh, H.P, Wu, S.Y. 登録日 2005-11-23 公開日 2006-02-14 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.07 Å) 主引用文献 Indol-1-yl Acetic Acids as Peroxisome Proliferator-Activated Receptor Agonists: Design, Synthesis, Structural Biology, and Molecular Docking Studies J.Med.Chem., 49, 2006
3SL8	Crystal structure of the catalytic domain of PDE4D2 with compound 10o 分子名称: 1,2-ETHANEDIOL, 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate, DI(HYDROXYETHYL)ETHER, ... 著者 Feil, S.F. 登録日 2011-06-24 公開日 2011-10-26 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2. Bioorg.Med.Chem.Lett., 21, 2011
2PJT	Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344 分子名称: CALCIUM ION, Collagenase 3, TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE, ... 著者 Xu, Z, Huang, A, Lovering, F, Levin, J.I, Mosyak, L. 登録日 2007-04-16 公開日 2008-04-22 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket. Bioorg.Med.Chem., 15, 2007
3EXO	Crystal structure of BACE1 bound to inhibitor 分子名称: Beta-secretase 1, GLYCEROL, N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide, ... 著者 Allison, T.J. 登録日 2008-10-16 公開日 2009-02-03 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement. Bioorg.Med.Chem.Lett., 19, 2009
3FKT	Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor 分子名称: Beta-secretase 1, N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide 著者 Munshi, S. 登録日 2008-12-17 公開日 2009-01-20 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Discovery and X-ray Crystallographic Analysis of a Iminohydantoin Inhibitor of beta-Secretase J.Med.Chem., 51, 2008
4GR9	Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation 分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide, ... 著者 Volkova, M.S, Jensen, K.C, Lozinskaya, N.A, Sosonyuk, S.E, Proskurnina, M.V, Mesecar, A.D, Zefirov, N.S. 登録日 2012-08-24 公開日 2013-07-10 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.291 Å) 主引用文献 Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation. Bioorg.Med.Chem.Lett., 22, 2012
3NZU	Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase 分子名称: 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 著者 Murray, J.M, Wiesmann, C. 登録日 2010-07-16 公開日 2010-12-29 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg.Med.Chem.Lett., 20, 2010
4H1M	Crystal structure of PYK2 with the indole 10c 分子名称: 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta 著者 Han, S. 登録日 2012-09-10 公開日 2012-11-28 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
3KVM	Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 951 at 2.00A resolution 分子名称: (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazino]benzoic acid, ACETATE ION, ... 著者 McLean, L, Zhang, Y. 登録日 2009-11-30 公開日 2010-03-02 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures. Bioorg.Med.Chem.Lett., 20, 2010
3R7X	Crystal Structure Analysis of a Quinazolinedione sulfonamide bound to human GluR2: A Novel Class of Competitive AMPA Receptor Antagonists with Oral Activity 分子名称: GLUTAMIC ACID, Glutamate receptor 2, N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide 著者 Kallen, J. 登録日 2011-03-23 公開日 2011-05-18 最終更新日 2017-07-26 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Quinazolinedione sulfonamides: A novel class of competitive AMPA receptor antagonists with oral activity. Bioorg.Med.Chem.Lett., 21, 2011
3Q3T	Alkyl Amine Renin Inhibitors: Filling S1 from S3 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... 著者 Wu, Z, McKeever, B. 登録日 2010-12-22 公開日 2011-08-03 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Biphenyl/diphenyl ether renin inhibitors: Filling the S1 pocket of renin via the S3 pocket. Bioorg.Med.Chem.Lett., 21, 2011
3GOI	Human glucokinase in complex with a synthetic activator 分子名称: 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide, Glucokinase, alpha-D-glucopyranose 著者 Kamata, K, Mitsuya, M. 登録日 2009-03-19 公開日 2009-04-28 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (2.52 Å) 主引用文献 Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators Bioorg.Med.Chem.Lett., 19, 2009
3SL3	Crystal structure of the apo form of the catalytic domain of PDE4D2 分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... 著者 Feil, S.F. 登録日 2011-06-24 公開日 2011-10-26 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2. Bioorg.Med.Chem.Lett., 21, 2011
4I7M	T4 Lysozyme L99A/M102H with 2-allylphenol bound 分子名称: 2-ALLYLPHENOL, 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 (1.48 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

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