PDB: 1514 件ウェブページステータス検索Chemie searchBIRD

---

4TRZ	Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor 分子名称: 2-thiophenyl HEA-type inhibitor, Beta-secretase 1 著者 Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. 登録日 2014-06-18 公開日 2015-07-01 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (3.25 Å) 主引用文献 Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors Bioorg.Med.Chem., 23, 2015
4RLD	Crystal structure of kkf mutant of bla G 2 protein 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aspartic protease Bla g 2, ZINC ION 著者 Li, M, Gustchina, A, Pomes, A, Wlodawer, A. 登録日 2014-10-16 公開日 2015-10-21 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 to be determined To be Published
4RRO	8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors 分子名称: (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION 著者 Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. 登録日 2014-11-06 公開日 2014-12-03 最終更新日 2014-12-31 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
5CLM	1,4-Oxazine BACE1 inhibitors 分子名称: Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... 著者 Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. 登録日 2015-07-16 公開日 2015-09-30 最終更新日 2015-11-04 実験手法 X-RAY DIFFRACTION (2.61 Å) 主引用文献 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads. J.Med.Chem., 58, 2015
5DPZ	Endothiapepsin in complex with fragment 31 分子名称: 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... 著者 Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. 登録日 2015-09-14 公開日 2016-09-28 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.328 Å) 主引用文献 Crystallographic Fragment Screening of an Entire Library To Be Published
5DR7	Endothiapepsin in complex with fragment 311 分子名称: (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ... 著者 Heine, A, Schiebel, J, Klebe, G. 登録日 2015-09-15 公開日 2016-09-28 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.234 Å) 主引用文献 Crystallographic Fragment Screening of an Entire Library To Be Published
5HCT	Endothiapepsin in complex with biacylhydrazone 分子名称: 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... 著者 Radeva, N, Heine, A, Klebe, G. 登録日 2016-01-04 公開日 2016-07-20 実験手法 X-RAY DIFFRACTION (1.36 Å) 主引用文献 Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry. Angew.Chem.Int.Ed.Engl., 55, 2016
5HU0	BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium 分子名称: Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide 著者 Orth, P. 登録日 2016-01-27 公開日 2016-11-09 最終更新日 2017-01-04 実験手法 X-RAY DIFFRACTION (1.83 Å) 主引用文献 Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
5HTZ	BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide 分子名称: (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 著者 Orth, P. 登録日 2016-01-27 公開日 2016-11-09 最終更新日 2017-01-04 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
5DR3	Endothiapepsin in complex with fragment 333 分子名称: 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ... 著者 Schiebel, J, Heine, A, Klebe, G. 登録日 2015-09-15 公開日 2016-09-28 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.24 Å) 主引用文献 Crystallographic Fragment Screening of an Entire Library To Be Published
5DQ5	Endothiapepsin in complex with fragment 209 分子名称: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ... 著者 Radeva, N, Heine, A, Klebe, G. 登録日 2015-09-14 公開日 2016-09-28 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 Crystallographic Fragment Screening of an Entire Library to be published
5I3X	Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 分子名称: Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide 著者 Whittington, D.A, Long, A.M. 登録日 2016-02-11 公開日 2016-03-30 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5HD0	BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 分子名称: 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID 著者 Orth, P. 登録日 2016-01-04 公開日 2016-03-16 最終更新日 2016-04-27 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
5HDU	BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 分子名称: 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID 著者 Orth, P. 登録日 2016-01-05 公開日 2016-03-16 最終更新日 2016-04-27 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
5DR4	Endothiapepsin in complex with fragment 231 分子名称: 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... 著者 Schiebel, J, Heine, A, Klebe, G. 登録日 2015-09-15 公開日 2016-09-28 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Crystallographic Fragment Screening of an Entire Library To Be Published
5HDV	BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium 分子名称: 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID 著者 Orth, P. 登録日 2016-01-05 公開日 2016-03-16 最終更新日 2016-04-27 実験手法 X-RAY DIFFRACTION (1.71 Å) 主引用文献 Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
5ER1	A rational approach to the design of antihypertensives. X-ray studies of complexes between aspartic proteinases and aminoalcohol renin inhibitors 分子名称: ENDOTHIAPEPSIN, methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate 著者 Cooper, J.B, Foundling, S.I, Blundell, T.L. 登録日 1990-11-07 公開日 1991-01-15 最終更新日 2017-11-29 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 A Rational Approach to the Design of Antihypertensives. X-Ray Studies of Complexes between Aspartic Proteinases and Aminoalcohol Renin Inhibitors Topics in Medicinal Chemistry, 1988
5I3V	Crystal structure of BACE1 in complex with aminoquinoline compound 1 分子名称: (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... 著者 Whittington, D.A, Long, A.M. 登録日 2016-02-11 公開日 2016-03-30 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5HU1	BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide 分子名称: Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide 著者 Orth, P. 登録日 2016-01-27 公開日 2016-11-09 最終更新日 2017-01-04 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
5HE7	BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one 分子名称: (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1 著者 Orth, P. 登録日 2016-01-05 公開日 2016-03-16 最終更新日 2016-04-27 実験手法 X-RAY DIFFRACTION (1.71 Å) 主引用文献 Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
5I3W	Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2 分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ... 著者 Whittington, D.A, Long, A.M. 登録日 2016-02-11 公開日 2016-03-30 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5IE1	Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide 分子名称: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... 著者 Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. 登録日 2016-02-24 公開日 2016-03-30 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.298 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5I3Y	Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 分子名称: Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide 著者 Whittington, D.A, Long, A.M. 登録日 2016-02-11 公開日 2016-03-30 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5I70	Crystal Structure of plasmepsin IV 分子名称: Pepstatin A, Plasmepsin IV 著者 Asojo, O.A. 登録日 2016-02-16 公開日 2016-03-09 最終更新日 2017-09-27 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Crystal Structure of plasmepsin IV To Be Published
5IS4	Endothiapepsin in complex with chiral brominated primary amine fragment 分子名称: (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... 著者 Radeva, N, Heine, A, Klebe, G. 登録日 2016-03-15 公開日 2017-03-29 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.368 Å) 主引用文献 Crystallographic Fragment Screening of an Entire Library to be published

<891011121314151617181920212223>