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 in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
ジャーナル・号・ページ	J. Med. Chem., Vol. 62, Page 10258-10271, Year 2019
掲載日	2019年9月18日 (構造データの登録日)
著者	Rescourio, G. / Gonzalez, A.Z. / Jabri, S. / Belmontes, B. / Moody, G. / Whittington, D. / Huang, X. / Caenepeel, S. / Cardozo, M. / Cheng, A.C. ...Rescourio, G. / Gonzalez, A.Z. / Jabri, S. / Belmontes, B. / Moody, G. / Whittington, D. / Huang, X. / Caenepeel, S. / Cardozo, M. / Cheng, A.C. / Chow, D. / Dou, H. / Jones, A. / Kelly, R.C. / Li, Y. / Lizarzaburu, M. / Lo, M.C. / Mallari, R. / Meleza, C. / Rew, Y. / Simonovich, S. / Sun, D. / Turcotte, S. / Yan, X. / Wong, S.G. / Yanez, E. / Zancanella, M. / Houze, J. / Medina, J.C. / Hughes, P.E. / Brown, S.P.
リンク	J. Med. Chem. / PubMed:31736296
手法	X線回折
解像度	1.35 - 1.94 Å
構造データ	PDB-6ud2: co-crystal structure of compound 1 bound to human Mcl-1 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-6udi: X-ray co-crystal structure of compound 20 with Mcl-1 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-6udt: X-ray co-crystal structure of compound 10 bound to human Mcl-1 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-6udu: X-ray co-crystal structure of compound 8 bound to human Mcl-1 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-6udv: X-ray co-crystal structure of compound 3 bound to human Mcl-1 手法: X-RAY DIFFRACTION / 解像度: 1.35 Å PDB-6udx: X-ray co-crystal structure of compound 7 with Mcl-1 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-6udy: X-ray co-crystal structure of compound 5 with Mcl-1 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å
化合物	ChemComp-Q4D: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide ChemComp-HOH: WATER ChemComp-Q4S: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide ChemComp-Q4V: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid ChemComp-Q4Y: (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid ChemComp-Q51: (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione ChemComp-Q57: (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid ChemComp-Q54: (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
由来	homo sapiens (ヒト)
キーワード	APOPTOSIS/INHIBITOR / inhibitor / apoptosis / protein-protein interaction / APOPTOSIS-INHIBITOR complex