タイトル Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. ジャーナル・号・ページ J. Med. Chem. , Vol. 60, Page 4932-4948, Year 2017掲載日 2017年2月6日 (構造データの登録日) 著者Ye, X.Y. / Chen, S.Y. / Wu, S. / Yoon, D.S. / Wang, H. / Hong, Z. / O'Connor, S.P. / Li, J. / Li, J.J. / Kennedy, L.J. ...Ye, X.Y. / Chen, S.Y. / Wu, S. / Yoon, D.S. / Wang, H. / Hong, Z. / O'Connor, S.P. / Li, J. / Li, J.J. / Kennedy, L.J. / Walker, S.J. / Nayeem, A. / Sheriff, S. / Camac, D.M. / Ramamurthy, V. / Morin, P.E. / Zebo, R. / Taylor, J.R. / Morgan, N.N. / Ponticiello, R.P. / Harrity, T. / Apedo, A. / Golla, R. / Seethala, R. / Wang, M. / Harper, T.W. / Sleczka, B.G. / He, B. / Kirby, M. / Leahy, D.K. / Hanson, R.L. / Guo, Z. / Li, Y.X. / DiMarco, J.D. / Scaringe, R. / Maxwell, B. / Moulin, F. / Barrish, J.C. / Gordon, D.A. / Robl, J.A. リンク J. Med. Chem. / PubMed:28537398手法 X線回折 解像度 2.07 - 2.9 Å 構造データ PDB-5pgu : 構造ビューア CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone 手法 : X-RAY DIFFRACTION / 解像度 : 2.35 Å
PDB-5pgv : 構造ビューア CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE 手法 : X-RAY DIFFRACTION / 解像度 : 2.35 Å
PDB-5pgw : 構造ビューア CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE 手法 : X-RAY DIFFRACTION / 解像度 : 2.37 Å
PDB-5pgx : 構造ビューア CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE 手法 : X-RAY DIFFRACTION / 解像度 : 2.5 Å
PDB-5pgy : 構造ビューア CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336) 手法 : X-RAY DIFFRACTION / 解像度 : 2.07 Å
PDB-5pgz : 構造ビューア CRYSTAL STRUCTURE OF MURINE 11BETA- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)手法 : X-RAY DIFFRACTION / 解像度 : 2.9 Å
化合物 ChemComp-NAP : 構造ビューア NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChemComp-8K4 : 構造ビューア 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
ChemComp-8K7 : 構造ビューア 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
ChemComp-8KA : 構造ビューア 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
ChemComp-8KD : 構造ビューア 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
ChemComp-8KG : 構造ビューア 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
由来 homo sapiens (ヒト)mus musculus (ハツカネズミ) キーワード OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / 11B-HSD1 / SDR / DEHYDROGENASE / HYDROXYSTEROID / INHIBITOR / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBI complex / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex