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3EDZ
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CRYSTAL STRUCTURE OF CATALYTIC DOMAIN OF TACE WITH HYDROXAMATE INHIBITOR
分子名称:ADAM 17, ZINC ION, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
著者Mazzola, R.D., Zhu, Z., Sinning, L., McKittrick, B., Lavey, B., Spitler, J., Kozlowski, J., Neng-Yang, S., Zhou, G., Guo, Z., Orth, P., Madison, V., Sun, J., Lundell, D., Niu, X.
登録日2008-09-03
公開日2008-09-23
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
3E8R
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CRYSTAL STRUCTURE OF CATALYTIC DOMAIN OF TACE WITH HYDROXAMATE INHIBITOR
分子名称:ADAM 17, ZINC ION, (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide, ...
著者Orth, P.
登録日2008-08-20
公開日2008-10-21
最終更新日2013-02-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
4H1E
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STRUCTURE OF BACE-1 BOUND TO (7AR)-6-BENZOYL-7A-(4-(3-CYANOPHENYL)THIOPHEN-2-YL)-3-METHYL-4-OXOHEXAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-2(3H)-IMINIUM
分子名称:Beta-secretase 1, 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
著者Orth, P.
登録日2012-09-10
公開日2012-10-17
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3F
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STRUCTURE OF BACE BOUND TO 3-(5-((7AR)-2-IMINO-6-(6-METHOXYPYRIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-7A-YL)THIOPHEN-3-YL)BENZONITRILE
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
著者Strickland, C., Mandal, M.
登録日2012-09-13
公開日2012-11-07
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3G
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STRUCTURE OF BACE BOUND TO 2-((7AR)-7A-(4-(3-CYANOPHENYL)THIOPHEN-2-YL)-2-IMINO-3-METHYL-4-OXOHEXAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-6(2H)-YL)NICOTINONITRILE
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
著者Strickland, C., Mandal, M.
登録日2012-09-13
公開日2012-11-07
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3I
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STRUCTURE OF BACE BOUND TO 3-(5-((7AR)-2-IMINO-6-(3-METHOXYPYRIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-7A-YL)THIOPHEN-3-YL)BENZONITRILE
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
著者Strickland, C., Mandal, M.
登録日2012-09-13
公開日2012-11-07
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4H3J
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STRUCTURE OF BACE BOUND TO 2-FLUORO-5-(5-(2-IMINO-3-METHYL-4-OXO-6-PHENYLOCTAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDIN-7A-YL)THIOPHEN-2-YL)BENZONITRILE
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile
著者Strickland, C., Mandal, M.
登録日2012-09-13
公開日2012-10-17
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4HA5
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STRUCTURE OF BACE BOUND TO (S)-3-(5-(2-IMINO-1,4-DIMETHYL-6-OXOHEXAHYDROPYRIMIDIN-4-YL)THIOPHEN-3-YL)BENZONITRILE
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
著者Strickland, C., Mandal, M.
登録日2012-09-25
公開日2012-10-17
最終更新日2012-11-21
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
4R8Y
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BACE-1 IN COMPLEX WITH (R)-4-(2-CYCLOHEXYLETHYL)-4-(((R)-1-(2-CYCLOPENTYLACETYL)PYRROLIDIN-3-YL)METHYL)-1-METHYL-5-OXOIMIDAZOLIDIN-2-IMINIUM
分子名称:Beta-secretase 1, (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, L(+)-TARTARIC ACID
著者Orth, P., Caldwell, J.P., Strickland, C.
登録日2014-09-03
公開日2014-11-05
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R91
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BACE-1 IN COMPLEX WITH (R)-4-(2-CYCLOHEXYLETHYL)-4-(((1S,3R)-3-(CYCLOPENTYLAMINO)CYCLOHEXYL)METHYL)-1-METHYL-5-OXOIMIDAZOLIDIN-2-IMINIUM
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one
著者Orth, P., Caldwell, J.P., Strickland, C.
登録日2014-09-03
公開日2014-11-05
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R92
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BACE-1 IN COMPLEX WITH (R)-4-(2-CYCLOHEXYLETHYL)-4-(((1S,3R)-3-(ISONICOTINAMIDO)CYCLOHEXYL)METHYL)-1-METHYL-5-OXOIMIDAZOLIDIN-2-IMINIUM
分子名称:Beta-secretase 1, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide, L(+)-TARTARIC ACID
著者Orth, P., Strickland, C., Caldwell, J.P.
登録日2014-09-03
公開日2014-11-05
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R93
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BACE-1 IN COMPLEX WITH (R)-4-(2-CYCLOHEXYLETHYL)-1-METHYL-5-OXO-4-(((1S,3R)-3-(3-PHENYLUREIDO)CYCLOHEXYL)METHYL)IMIDAZOLIDIN-2-IMINIUM
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea
著者Orth, P., Strickland, C., Caldwell, J.P.
登録日2014-09-03
公開日2014-11-05
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R95
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BACE-1 IN COMPLEX WITH 2-(((1R,3S)-3-(((R)-4-(2-CYCLOHEXYLETHYL)-2-IMINIO-1-METHYL-5-OXOIMIDAZOLIDIN-4-YL)METHYL)CYCLOHEXYL)AMINO)QUINOLIN-1-IUM
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
著者Orth, P., Strickland, C., Caldwell, J.P.
登録日2014-09-03
公開日2014-11-05
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
5HD0
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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:Beta-secretase 1, L(+)-TARTARIC ACID, 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
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
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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:Beta-secretase 1, L(+)-TARTARIC ACID, 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
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
5HDV
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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:Beta-secretase 1, 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, 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
5HDX
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BACE-1 IN COMPLEX WITH (7AR)-7A-(5-CYANOTHIOPHEN-2-YL)-6-(4-ETHOXY-5-FLUORO-6-METHYLPYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
分子名称:Beta-secretase 1, 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
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 (1.602 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
5HDZ
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BACE-1 IN COMPLEX WITH (7AR)-7A-(5-CYANOTHIOPHEN-2-YL)-6-(5-FLUORO-4-METHYL-6-(METHYLTHIO)PYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
分子名称:Beta-secretase 1, 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
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 (1.49 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
5HE4
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BACE-1 IN COMPLEX WITH (4AR,7AS)-7A-(2,6-DIFLUOROPHENYL)-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:Beta-secretase 1, (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, 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 (1.53 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
5HE5
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BACE-1 IN COMPLEX WITH (7AR)-7A-(5-CYANOTHIOPHEN-2-YL)-6-(5-FLUORO-4-METHYL-6-(METHYLAMINO)PYRIMIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-2H-PYRROLO[3,4-D]PYRIMIDIN-2-IMINIUM
分子名称:Beta-secretase 1, L(+)-TARTARIC ACID, 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
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 (1.55 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
5HE7
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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:Beta-secretase 1, (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
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