Author results

4JV7
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2S,5R,6S)-2-BENZYL-5,6-BIS(4-BROMOPHENYL)-4-METHYLMORPHOLIN-3-ONE
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one, SULFATE ION
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-25
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JV9
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2S,5R,6S)-2-BENZYL-5,6-BIS(4-CHLOROPHENYL)-4-METHYLMORPHOLIN-3-ONE
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one, SULFATE ION
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-25
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JVE
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2R,3E)-2-[(2S,3R,6S)-2,3-BIS(4-CHLOROPHENYL)-6-(4-FLUOROBENZYL)-5-OXOMORPHOLIN-4-YL]PENT-3-ENOIC ACID
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-25
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JVR
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CO-CRYSTAL STRUCTURE OF MDM2 WITH INHIBITOR (2'S,3R,4'S,5'R)-N-(2-AMINOETHYL)-6-CHLORO-4'-(3-CHLORO-2-FLUOROPHENYL)-2'-(2,2-DIMETHYLPROPYL)-2-OXO-1,2-DIHYDROSPIRO[INDOLE-3,3'-PYRROLIDINE]-5'-CARBOXAMIDE
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Authors:Huang, X., Gonzalez-Lopez de Turiso, F., Sun, D., Yosup, R., Bartberger, M.D., Beck, H.P., Cannon, J., Shaffer, P., Oliner, J.D., Olson, S.H., Medina, J.C.
Deposit date:2013-03-26
Release date:2013-05-01
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4MQU
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HUMAN GKRP COMPLEXED TO AMG-3969 AND S6P
Descriptor:Glucokinase regulatory protein, 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, ...
Authors:St Jean, D.J., Ashton, K.S., Bartberger, M.D., Chen, J., Chmait, S., Cupples, R., Galbreath, E., Helmering, J., Jordan, S.R., Liu, L.
Deposit date:2013-09-16
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
4MRO
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HUMAN GKRP BOUND TO AMG-5980 AND S6P
Descriptor:Glucokinase regulatory protein, 2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, ...
Authors:St Jean, D.J., Ashton, K.S., Bartberger, M.D., Chen, J., Chmait, S., Cupples, R., Galbreath, E., Helmering, J., Jordan, S.R., Liu, L., Kunz, K., Michelsen, K., Nishimura, N., Pennington, L.D., Poon, S.F., Sivits, G., Stec, M.M., Tamayo, N., Van, G., Yang, K., Norman, M.H., Fotsch, C., LLoyd, D.J., Hale, C.
Deposit date:2013-09-17
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
5IE1
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CRYSTAL STRUCTURE OF BACE1 IN COMPLEX WITH 3-(2-AMINO-6-(O-TOLYL)QUINOLIN-3-YL)-N-(3,3-DIMETHYLBUTYL)PROPANAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Jordan, J.B., Whittington, D.A., Bartberger, M.D., Sickmier, E.A., Chen, K., Cheng, Y., Judd, T.
Deposit date:2016-02-24
Release date:2016-03-30
Last modified:2016-05-11
Method:X-RAY DIFFRACTION (2.298 Å)
Cite:Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
4DH6
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH (2R)-N-((2S,3R)-1-(BENZO[D][1,3]DIOXOL-5-YL)-3-HYDROXY-4-((S)-6'-NEOPENTYL-3',4'-DIHYDROSPIRO[CYCLOBUTANE-1,2'-PYRANO[2,3-B]PYRIDINE]-4'-YLAMINO)BUTAN-2-YL)-2-METHOXYPROPANAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2012-01-27
Release date:2012-04-18
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.
J.Med.Chem., 55, 2012
4DI2
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CRYSTAL STRUCTURE OF BACE1 IN COMPLEX WITH HYDROXYETHYLAMINE INHIBITOR 37
Descriptor:Beta-secretase 1, (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, GLYCEROL
Authors:Whittington, D.A., Long, A.M.
Deposit date:2012-01-30
Release date:2012-10-10
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
4DUS
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH N-((2S,3R)-1-(4-FLUOROPHENYL)-3-HYDROXY-4-((6'-NEOPENTYL-3',4'-DIHYDROSPIRO[CYCLOBUTANE-1,2'-PYRANO[2,3-B]PYRIDIN]-4'-YL)AMINO)BUTAN-2-YL)ACETAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2012-02-22
Release date:2012-10-10
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
4FS4
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STRUCTURE OF BACE BOUND TO (S)-4-(3'-METHOXY-[1,1'-BIPHENYL]-3-YL)-1,4-DIMETHYL-6-OXOTETRAHYDROPYRIMIDIN-2(1H)-IMINIUM
Descriptor:Beta-secretase 1, (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, L(+)-TARTARIC ACID
Authors:Strickland, C., Stamford, A.
Deposit date:2012-06-26
Release date:2012-10-10
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
4PX2
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HUMAN GKRP BOUND TO AMG2882 AND SORBITOL-6-PHOSPHATE
Descriptor:Glucokinase regulatory protein, N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide, D-SORBITOL-6-PHOSPHATE, ...
Authors:Jordan, S.R., Chmait, S.
Deposit date:2014-03-21
Release date:2015-05-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
4PX3
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HUMAN GKRP BOUND TO AMG-3295 AND SORBITOL-6-PHOSPHATE
Descriptor:Glucokinase regulatory protein, N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide, D-SORBITOL-6-PHOSPHATE, ...
Authors:Jordan, S.R., Chmait, S.
Deposit date:2014-03-21
Release date:2015-05-13
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
4PX5
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HUMAN GKRP BOUND TO AMG-0696 AND SORBITOL-6-PHOSPHATE
Descriptor:Glucokinase regulatory protein, N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide, D-SORBITOL-6-PHOSPHATE, ...
Authors:Jordan, S.R., Chmait, S.
Deposit date:2014-03-21
Release date:2015-05-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
4PXS
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HUMAN GKRP BOUND TO AMG-0265 (N-[(R)-(2-CHLOROPHENYL){7-[4-(2-HYDROXYPROPAN-2-YL) PYRIDIN-2-YL]-1-BENZOTHIOPHEN-2-YL}METHYL]CYCLOPROPANESULFONAMIDE) AND SORBITOL-6-PHOSPHATE
Descriptor:Glucokinase regulatory protein, N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide, D-SORBITOL-6-PHOSPHATE, ...
Authors:Jordan, S.R., Chmait, S.
Deposit date:2014-03-24
Release date:2015-03-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding.
To be Published
2RBE
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THE DISCOVERY OF 2-ANILINOTHIAZOLONES AS 11BETA-HSD1 INHIBITORS
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Zhang, J., Jordan, S.R., Li, V.
Deposit date:2007-09-18
Release date:2008-01-15
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
3BYZ
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2-AMINO-1,3-THIAZOL-4(5H)-ONES AS POTENT AND SELECTIVE 11-HYDROXYSTEROID DEHYDROGENASE TYPE 1 INHIBITORS
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
Authors:Zhang, J., Jordan, S.R., Li, V.
Deposit date:2008-01-16
Release date:2008-02-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure and demonstration of pharmacodynamic effects in C57Bl/6 mice.
J.Med.Chem., 51, 2008
3EY4
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FURTHER STUDIES WITH THE 2-AMINO-1,3-THIAZOL-4(5H)-ONE CLASS OF 11-HYDROXYSTEROID DEHYDROGENASE TYPE 1 (11-HSD1) INHIBITORS: REDUCING PREGNANE X RECEPTOR (PXR) ACTIVITY AND EXPLORING ACTIVITY IN A MONKEY PHARMACODYNAMIC MODEL
Descriptor:11-beta-Hydroxysteroid Dehydrogenase 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
Authors:Zhang, J.D., Jordan, S.R., Li, V.
Deposit date:2008-10-17
Release date:2008-11-11
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (3 Å)
Cite:Further studies with the 2-amino-1,3-thiazol-4(5H)-one class of 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors: Reducing pregnane X receptor (PXR) activity and exploring activity in a monkey pharmacodynamic model
To be Published, 2008
3JZK
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CRYSTAL STRUCTURE OF MDM2 WITH CHROMENOTRIAZOLOPYRIMIDINE 1
Descriptor:E3 ubiquitin-protein ligase Mdm2, (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
Authors:Huang, X.
Deposit date:2009-09-23
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction.
J.Med.Chem., 52, 2009
3RSV
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH (R)-3-(2-AMINO-6-O-TOLYLQUINOLIN-3-YL)-N-((R)-2,2-DIMETHYLTETRAHYDRO-2H-PYRAN-4-YL)-2-METHYLPROPANAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2011-05-02
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3RSX
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH 6-(THIOPHEN-3-YL)QUINOLIN-2-AMINE
Descriptor:Beta-secretase 1, IODIDE ION, 6-(thiophen-3-yl)quinolin-2-amine
Authors:Sickmier, E.A.
Deposit date:2011-05-02
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3RTH
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH 6-(2-(3,3-DIMETHYLBUT-1-YNYL)PHENYL)QUINOLIN-2-AMINE
Descriptor:Beta-secretase 1, IODIDE ION, 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
Authors:Sickmier, E.A.
Deposit date:2011-05-03
Release date:2011-08-31
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3RTM
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH 3-(2-AMINOQUINOLIN-3-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2011-05-03
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3RTN
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH 3-(2-AMINO-6-O-TOLYLQUINOLIN-3-YL)-N-CYCLOHEXYLPROPANAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2011-05-03
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3RU1
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STRUCTURE OF BACE-1 (BETA-SECRETASE) IN COMPLEX WITH 3-(2-AMINOQUINOLIN-3-YL)-N-(CYCLOHEXYLMETHYL)PROPANAMIDE
Descriptor:Beta-secretase 1, IODIDE ION, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2011-05-04
Release date:2011-08-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
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