EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
ジャーナル・号・ページ	J. Med. Chem., Vol. 55, Page 9069-9088, Year 2012
掲載日	2011年10月28日 (構造データの登録日)
著者	Efremov, I.V. / Vajdos, F.F. / Borzilleri, K.A. / Capetta, S. / Chen, H. / Dorff, P.H. / Dutra, J.K. / Goldstein, S.W. / Mansour, M. / McColl, A. ...Efremov, I.V. / Vajdos, F.F. / Borzilleri, K.A. / Capetta, S. / Chen, H. / Dorff, P.H. / Dutra, J.K. / Goldstein, S.W. / Mansour, M. / McColl, A. / Noell, S. / Oborski, C.E. / O'Connell, T.N. / O'Sullivan, T.J. / Pandit, J. / Wang, H. / Wei, B. / Withka, J.M.
リンク	J. Med. Chem. / PubMed:22468999
手法	X線回折
解像度	1.7 - 2.73 Å
構造データ	PDB-3udh: Crystal Structure of BACE with Compound 1 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-3udj: Crystal Structure of BACE with Compound 5 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-3udk: Crystal Structure of BACE with Compound 6 手法: X-RAY DIFFRACTION / 解像度: 2.51 Å PDB-3udm: Crystal Structure of BACE with Compound 8 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-3udn: Crystal Structure of BACE with Compound 9 手法: X-RAY DIFFRACTION / 解像度: 2.193 Å PDB-3udp: Crystal Structure of BACE with Compound 12 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-3udq: Crystal Structure of BACE with Compound 13 手法: X-RAY DIFFRACTION / 解像度: 2.73 Å PDB-3udr: Crystal Structure of BACE with Compound 14 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-3udy: Crystal Structure of BACE with Compound 11 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å
化合物	ChemComp-091: (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-ZN: Unknown entry ChemComp-HOH: WATER ChemComp-092: methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ChemComp-PEG: DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル ChemComp-095: tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ChemComp-09A: benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ChemComp-09B: 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ChemComp-09D: (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ChemComp-09E: (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ChemComp-09F: 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ChemComp-09G: 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
由来	homo sapiens (ヒト)
キーワード	HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex