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4DFF
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BU of 4dff by Molmil
The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia
分子名称: 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline, MAGNESIUM ION, ZINC ION, ...
著者Ho, G.D, Seganish, W.M, Bercovici, A, Tulshian, D, Greenlee, W.J, Van Rijn, R, Hruza, A, Xiao, L, Rindgen, D, Mullins, D, Guzzi, M, Zhang, X, Bleichardt, C, Hodgson, R.
登録日2012-01-23
公開日2012-03-14
最終更新日2012-04-04
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
6X5P
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BU of 6x5p by Molmil
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors
分子名称: 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ...
著者Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S.
登録日2020-05-26
公開日2020-06-24
実験手法X-RAY DIFFRACTION (1.997 Å)
主引用文献Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6X5J
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BU of 6x5j by Molmil
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors
分子名称: 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, Coagulation factor IX, ...
著者Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S.
登録日2020-05-26
公開日2020-06-24
実験手法X-RAY DIFFRACTION (2.513 Å)
主引用文献Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6X5L
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BU of 6x5l by Molmil
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors
分子名称: 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ...
著者Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S.
登録日2020-05-26
公開日2020-06-24
実験手法X-RAY DIFFRACTION (2.246 Å)
主引用文献Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
3UUO
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BU of 3uuo by Molmil
The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia
分子名称: 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, PHOSPHATE ION, ...
著者Ho, G.D, Yang, S, Smotryski, J, Bercovici, A, Nechuta, T, Smith, E.M, McElroy, W, Tan, Z, Tulshian, D, Mckittrick, B, Greenlee, W.J, Hruza, A, Xiao, L, Rindgen, D, Guzzi, M, Zhang, X, Bleickardt, C, Mullins, D, Hodgson, R.
登録日2011-11-28
公開日2012-01-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
3UI7
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BU of 3ui7 by Molmil
Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia
分子名称: 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, ZINC ION, ...
著者Yang, S, Smotryski, J, Mcelroy, W, Ho, G, Tulshian, D, Greenlee, W.J, Hodgson, R, Xiao, L, Hruza, A.
登録日2011-11-04
公開日2011-12-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
4S1G
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BU of 4s1g by Molmil
Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide, Renin
著者Orth, P.
登録日2015-01-13
公開日2015-02-25
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4XS2
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BU of 4xs2 by Molmil
Irak4-inhibitor co-structure
分子名称: (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol, Interleukin-1 receptor-associated kinase 4
著者Fischmann, T.O.
登録日2015-01-21
公開日2015-05-13
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Discovery and hit-to-lead optimization of 2,6-diaminopyrimidine inhibitors of interleukin-1 receptor-associated kinase 4.
Bioorg.Med.Chem.Lett., 25, 2015
4XX4
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BU of 4xx4 by Molmil
Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium
分子名称: (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Orth, P.
登録日2015-01-29
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Bioorg. Med. Chem. Lett., 25, 2015
4XX3
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BU of 4xx3 by Molmil
Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide, Renin
著者Orth, P.
登録日2015-01-29
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Bioorg. Med. Chem. Lett., 25, 2015
3KMY
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BU of 3kmy by Molmil
Structure of BACE bound to SCH12472
分子名称: 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine, Beta-secretase 1
著者Strickland, C, Wang, Y.
登録日2009-11-11
公開日2010-01-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
3KMX
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BU of 3kmx by Molmil
Structure of BACE bound to SCH346572
分子名称: 4-butoxy-3-chlorobenzyl imidothiocarbamate, Beta-secretase 1
著者Strickland, C, Wang, Y.
登録日2009-11-11
公開日2010-01-19
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
3KN0
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BU of 3kn0 by Molmil
Structure of BACE bound to SCH708236
分子名称: 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine, Beta-secretase 1, L(+)-TARTARIC ACID
著者Strickland, C, Wang, Y.
登録日2009-11-11
公開日2010-01-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
5HU0
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BU of 5hu0 by Molmil
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
5HU1
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BU of 5hu1 by Molmil
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
5HTZ
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BU of 5htz by Molmil
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
4DJX
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Structure of BACE Bound to 5-(3-(5-chloropyridin-3-yl)phenyl)-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
分子名称: (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Strickland, C, Cumming, J.
登録日2012-02-02
公開日2012-03-21
最終更新日2012-04-04
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJU
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Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
分子名称: (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Strickland, C, Cumming, J.
登録日2012-02-02
公開日2012-03-21
最終更新日2012-04-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJV
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BU of 4djv by Molmil
Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one
分子名称: (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Strickland, C, Cumming, J.
登録日2012-02-02
公開日2012-03-21
最終更新日2012-04-04
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJW
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BU of 4djw by Molmil
Structure of BACE Bound to 2-imino-3-methyl-5-phenyl-5-(3-(pyridin-3-yl)phenyl)imidazolidin-4-one
分子名称: (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)phenyl]imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Strickland, C, Cumming, J.
登録日2012-02-02
公開日2012-03-21
最終更新日2012-04-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4DJY
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BU of 4djy by Molmil
Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one
分子名称: (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
著者Strickland, C, Cumming, J.
登録日2012-02-02
公開日2012-03-21
最終更新日2012-04-04
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
4FRS
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BU of 4frs by Molmil
Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
分子名称: (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one, Beta-secretase 1
著者Orth, P.
登録日2012-06-26
公開日2012-08-08
最終更新日2013-06-19
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of an Orally Available, Brain Penetrant BACE1 Inhibitor That Affords Robust CNS A(beta) Reduction
ACS Med Chem Lett, 3, 2012
8GF1
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BU of 8gf1 by Molmil
Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni in complex with LV8060 inhibitor
分子名称: CITRIC ACID, DIMETHYL SULFOXIDE, Lytic transglycosylase domain-containing protein, ...
著者van den Akker, F, Kumar, V.
登録日2023-03-07
公開日2023-05-24
最終更新日2023-07-05
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Exploring the inhibition of the soluble lytic transglycosylase Cj0843c of Campylobacter jejuni via targeting different sites with different scaffolds.
Protein Sci., 32, 2023
8GFC
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BU of 8gfc by Molmil
Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni in complex with Fv17b inhibitor
分子名称: CITRIC ACID, DIMETHYL SULFOXIDE, Lytic transglycosylase domain-containing protein, ...
著者van den Akker, F, Kumar, V.
登録日2023-03-08
公開日2023-05-24
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Exploring the inhibition of the soluble lytic transglycosylase Cj0843c of Campylobacter jejuni via targeting different sites with different scaffolds.
Protein Sci., 32, 2023
8GFF
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Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni in complex with Z7146 inhibitor
分子名称: CITRIC ACID, DIMETHYL SULFOXIDE, Lytic transglycosylase domain-containing protein, ...
著者van den Akker, F, Kumar, V.
登録日2023-03-08
公開日2023-05-24
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Exploring the inhibition of the soluble lytic transglycosylase Cj0843c of Campylobacter jejuni via targeting different sites with different scaffolds.
Protein Sci., 32, 2023

 

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