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

---

3R8U	CDK2 in complex with inhibitor RC-1-132 分子名称: Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone 著者 Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. 登録日 2011-03-24 公開日 2012-10-31 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
3AN3	Human PPAR gamma ligand binding domain in complex with a gamma selective agonist MO3S 分子名称: (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid, Peroxisome proliferator-activated receptor gamma 著者 Oyama, T, Ohashi, M, Waku, T, Miyachi, H, Morikawa, K. 登録日 2010-08-30 公開日 2011-07-27 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Design, Synthesis, and Structural Analysis of Phenylpropanoic Acid-Type PPAR gamma-Selective Agonists: Discovery of Reversed Stereochemistry-Activity Relationship J.Med.Chem., 54, 2011
3AN4	Human PPAR gamma ligand binding domain in complex with a gamma selective agonist MO4R 分子名称: (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid, Peroxisome proliferator-activated receptor gamma 著者 Oyama, T, Ohashi, M, Waku, T, Miyachi, H, Morikawa, K. 登録日 2010-08-30 公開日 2011-07-27 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Design, Synthesis, and Structural Analysis of Phenylpropanoic Acid-Type PPAR gamma-Selective Agonists: Discovery of Reversed Stereochemistry-Activity Relationship J.Med.Chem., 54, 2011
4CM6	Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor 分子名称: (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... 著者 Barrack, K.L, Hunter, W.N. 登録日 2014-01-15 公開日 2015-01-21 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
2Q1Q	Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies 分子名称: Carbonic anhydrase 2, MERCURY (II) ION, SULTHIAME, ... 著者 Temperini, C, Innocenti, A, Mastrolorenzo, A, Scozzafava, A, Supuran, C.T. 登録日 2007-05-25 公開日 2007-09-11 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: Kinetic and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
3RK5	CDK2 in complex with inhibitor RC-2-72 分子名称: 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid, Cyclin-dependent kinase 2 著者 Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. 登録日 2011-04-17 公開日 2012-10-31 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
3RPR	CDK2 in complex with inhibitor RC-2-49 分子名称: Cyclin-dependent kinase 2, [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone 著者 Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. 登録日 2011-04-27 公開日 2012-10-31 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
3RPY	CDK2 in complex with inhibitor RC-2-40 分子名称: 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 著者 Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. 登録日 2011-04-27 公開日 2012-10-31 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
3WB5	Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one 分子名称: (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, DIMETHYL SULFOXIDE, ... 著者 Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. 登録日 2013-05-13 公開日 2013-10-02 最終更新日 2017-11-22 実験手法 X-RAY DIFFRACTION (2.501 Å) 主引用文献 Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
3R9O	CDK2 in complex with inhibitor RC-2-143 分子名称: 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 著者 Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. 登録日 2011-03-25 公開日 2012-10-31 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
4A6L	beta-tryptase inhibitor 分子名称: 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine, TRYPTASE ALPHA/BETA-1 著者 Mathieu, M, Maignan, S. 登録日 2011-11-04 公開日 2012-01-25 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Structure-Based Library Design and the Discovery of a Potent and Selective Mast Cell Beta-Tryptase Inhibitor as an Oral Therapeutic Agent. Bioorg.Med.Chem.Lett., 22, 2012
3RK9	CDK2 in complex with inhibitor RC-2-74 分子名称: Cyclin-dependent kinase 2, [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone 著者 Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. 登録日 2011-04-17 公開日 2012-10-31 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
4FSL	Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide 分子名称: Beta-secretase 1, IODIDE ION, N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide 著者 Muckelbauer, J.K. 登録日 2012-06-27 公開日 2012-10-10 最終更新日 2019-07-17 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Acyl Guanidine Inhibitors of beta-Secretase (BACE-1): Optimization of a Micromolar Hit to a Nanomolar Lead via Iterative Solid- and Solution-Phase Library Synthesis J.Med.Chem., 55, 2012
3WB4	Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one 分子名称: (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... 著者 Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. 登録日 2013-05-13 公開日 2013-10-02 最終更新日 2017-11-22 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
3PWY	Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 分子名称: 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide 著者 Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. 登録日 2010-12-09 公開日 2011-04-20 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (3.5 Å) 主引用文献 Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery. Bioorg.Med.Chem.Lett., 21, 2011
2G8N	Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy 分子名称: (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE 著者 Drinkwater, N, Gee, C.L, Martin, J.L. 登録日 2006-03-02 公開日 2006-09-12 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Comparison of the Binding of 3-Fluoromethyl-7-sulfonyl-1,2,3,4-tetrahydroisoquinolines with Their Isosteric Sulfonamides to the Active Site of Phenylethanolamine N-Methyltransferase J.Med.Chem., 49, 2006
4CB5	Structure of Influenza A H5N1 PB2 cap-binding domain with bound cap analogue (compound 8f) 分子名称: 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUANINE, CHLORIDE ION, POLYMERASE BASIC SUBUNIT 2 著者 Pautus, S, Sehr, P, Lewis, J, Fortune, A, Wolkerstorfer, A, Szolar, O, Gulligay, D, Lunardi, T, Decout, J.L, Cusack, S. 登録日 2013-10-10 公開日 2013-10-30 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 New 7-Methyl-Guanosine Derivatives Targeting the Influenza Polymerase Pb2 CAP-Binding Domain J.Med.Chem., 56, 2013
4CB6	Structure of Influenza A H5N1 PB2 cap-binding domain with bound cap analogue (compound 11) 分子名称: 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE, IODIDE ION, POLYMERASE BASIC SUBUNIT 2 著者 Pautus, S, Sehr, P, Lewis, J, Fortune, A, Wolkerstorfer, A, Szolar, O, Gulligay, D, Lunardi, T, Decout, J.L, Cusack, S. 登録日 2013-10-10 公開日 2013-10-30 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 New 7-Methyl-Guanosine Derivatives Targeting the Influenza Polymerase Pb2 CAP-Binding Domain J.Med.Chem., 56, 2013
4CB4	Structure of Influenza A H5N1 PB2 cap-binding domain with bound m7GTP 分子名称: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, POLYMERASE BASIC SUBUNIT 2 著者 Pautus, S, Sehr, P, Lewis, J, Fortune, A, Wolkerstorfer, A, Szolar, O, Gulligay, D, Lunardi, T, Decout, J.L, Cusack, S. 登録日 2013-10-10 公開日 2013-10-30 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 New 7-Methyl-Guanosine Derivatives Targeting the Influenza Polymerase Pb2 CAP-Binding Domain J.Med.Chem., 56, 2013
4BQG	structure of HSP90 with an inhibitor bound 分子名称: 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN 著者 Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G. 登録日 2013-05-30 公開日 2013-10-23 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 Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90). Bioorg.Med.Chem., 21, 2013
4G2L	Human PDE9 in complex with selective compound 分子名称: 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... 著者 Liu, S. 登録日 2012-07-12 公開日 2013-05-29 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
6A8G	The crystal structure of muPAin-1-IG in complex with muPA-SPD at pH8.5 分子名称: PHOSPHATE ION, Urokinase-type plasminogen activator chain B, muPAin-1-IG 著者 Wang, D, Yang, Y.S, Jiang, L.G, Huang, M.D, Li, J.Y, Andreasen, P.A, Xu, P, Chen, Z. 登録日 2018-07-08 公開日 2019-02-20 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.53 Å) 主引用文献 Suppression of Tumor Growth and Metastases by Targeted Intervention in Urokinase Activity with Cyclic Peptides. J.Med.Chem., 62, 2019
4HLW	Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzoimidazole derivatives. 分子名称: 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole, Androgen receptor, GLYCEROL, ... 著者 Ravi, S.N.M, Leblanc, E, Axerio-Cilies, P, Labriere, C, Frewin, K, Hassona, M.D.H, Lack, N.A, Han, F.Q, Guns, E.S, Young, R, Ban, F, Rennie, P.S, Cherkasov, A. 登録日 2012-10-17 公開日 2013-01-23 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Targeting the Binding Function 3 (BF3) Site of the Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzimidazole Derivatives. J.Med.Chem., 56, 2013
6AK2	Crystal structure of the syntenin PDZ1 domain in complex with the peptide inhibitor KSL-128018 分子名称: Syntenin-1, peptide inhibitor KSL-128018 著者 Jin, Z.Y, Park, J.H, Yun, J.H, Haugaard-Kedstrom, L.M, Lee, W.T. 登録日 2018-08-29 公開日 2019-09-04 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.868 Å) 主引用文献 A High-Affinity Peptide Ligand Targeting Syntenin Inhibits Glioblastoma. J.Med.Chem., 64, 2021
4D2S	Human TTK in complex with a Dyrk1B inhibitor 分子名称: DUAL SPECIFICITY PROTEIN KINASE TTK, N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine 著者 Debreczeni, J.E, Kettle, J.G, Ballard, P, Bardelle, C, Butterworth, S, Colclough, N, Critchlow, S.E, Fairley, G, Fillery, S, Graham, M.A, Goodwin, L, Guichard, S, Hudson, K, Mahmood, A, Vincent, J, Ward, R.A, Whittaker, D. 登録日 2014-05-12 公開日 2015-04-22 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis. J.Med.Chem., 58, 2015

<238239240241242243244245246247248249250251252253>