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3VAP
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BU of 3vap by Molmil
Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity
分子名称: 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium, Aurora kinase A
著者Voss, M.E, Rainka, M.P, Fleming, M, Peterson, L.H, Belanger, D.B, Siddiqui, M.A, Hruza, A, Voigt, J, Basso, A.D, Gray, K.
登録日2011-12-29
公開日2012-05-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity.
Bioorg.Med.Chem.Lett., 22, 2012
3CID
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BU of 3cid by Molmil
Structure of BACE Bound to SCH726222
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CIC
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BU of 3cic by Molmil
Structure of BACE Bound to SCH709583
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
4H1E
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BU of 4h1e by Molmil
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: 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, Beta-secretase 1
著者Orth, P.
登録日2012-09-10
公開日2012-10-17
最終更新日2023-09-13
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
8VB1
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BU of 8vb1 by Molmil
Crystal structure of HIV-1 protease with GS-9770
分子名称: (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease
著者Lansdon, E.B.
登録日2023-12-11
公開日2024-03-06
最終更新日2024-04-17
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability.
Antimicrob.Agents Chemother., 68, 2024
3CIB
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BU of 3cib by Molmil
Structure of BACE Bound to SCH727596
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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
4R91
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BU of 4r91 by Molmil
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: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, 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 (1.58 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R95
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BU of 4r95 by Molmil
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: (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, 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 (1.99 Å)
主引用文献Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R92
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BU of 4r92 by Molmil
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, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
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
4R8Y
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BU of 4r8y by Molmil
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: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, 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
4R93
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BU of 4r93 by Molmil
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: 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, 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
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
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
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
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
4DJU
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BU of 4dju by Molmil
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
4DJX
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BU of 4djx by Molmil
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
2QP8
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BU of 2qp8 by Molmil
Structure of BACE Bound to SCH734723
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
著者Strickland, C.O, Iserloh, U.
登録日2007-07-23
公開日2008-03-11
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2QK5
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BU of 2qk5 by Molmil
Structure of BACE1 bound to SCH626485
分子名称: Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
著者Strickland, C.O, Iserloh, U.
登録日2007-07-10
公開日2008-03-11
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2QMF
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BU of 2qmf by Molmil
Structure of BACE Bound to SCH735310
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
著者Strickland, C.O, Iserloh, U.
登録日2007-07-16
公開日2008-03-11
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2QMD
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BU of 2qmd by Molmil
Structure of BACE Bound to SCH722924
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
著者Strickland, C.O, Iserloh, U.
登録日2007-07-16
公開日2008-03-11
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2QMG
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Structure of BACE Bound to SCH745966
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
著者Strickland, C.O, Iserloh, U.
登録日2007-07-16
公開日2008-03-18
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3MYG
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BU of 3myg by Molmil
Aurora A Kinase complexed with SCH 1473759
分子名称: 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol, Serine/threonine-protein kinase 6, TETRAETHYLENE GLYCOL
著者Hruza, A, Prosis, W, Ramanathan, L.
登録日2010-05-10
公開日2010-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core.
ACS Med Chem Lett, 1, 2010

 

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