4LY9
 
 | | Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate | | Descriptor: | (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R. | | Deposit date: | 2013-07-30 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors.
Nature, 504, 2013
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4K8S
 | | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1 | | Authors: | Jordan, S.R. | | Deposit date: | 2013-04-18 | | Release date: | 2013-07-10 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4K9H
 | | Bace-1 inhibitor complex | | Descriptor: | 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1 | | Authors: | Jordan, S.R. | | Deposit date: | 2013-04-19 | | Release date: | 2013-07-10 | | Last modified: | 2013-07-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4OHO
 | | Human GKRP bound to AMG-2668 | | Descriptor: | 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-01-17 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
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4OP3
 | | Human GKRP bound to AMG-5112 and Sorbitol-6-phosphate | | Descriptor: | (2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-02-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
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4OHP
 | | Human GKRP bound to AMG-3227 and S6P | | Descriptor: | 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-01-17 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
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4OHM
 | | Human GKRP bound to AMG-0771 and sorbitol-6-phosphate | | Descriptor: | (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-01-17 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
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4OP2
 | | GKRP bound to AMG-0471 and Sorbitol-6-Phosphate | | Descriptor: | (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-02-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
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4OLH
 | | Human GKRP Bound to AMG5106 and Sorbitol-6-Phosphate | | Descriptor: | 2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-01-23 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket.
J.Med.Chem., 57, 2014
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4OHK
 | | Human GKRP bound to AMG-2526 and S6P | | Descriptor: | (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-01-17 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
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4OP1
 | | GKRP bound to AMG0556 and Sorbitol-6-Phosphate | | Descriptor: | (2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-02-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
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4PX5
 | | Human GKRP bound to AMG-0696 and Sorbitol-6-phosphate | | Descriptor: | D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-03-21 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
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4PX3
 | | Human GKRP bound to AMG-3295 and Sorbitol-6-phosphate | | Descriptor: | D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-03-21 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
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4PX2
 | | Human GKRP bound to AMG2882 and Sorbitol-6-Phosphate | | Descriptor: | D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ... | | Authors: | Jordan, S.R, Chmait, S. | | Deposit date: | 2014-03-21 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
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4PXS
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2RBE
 | | The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors | | Descriptor: | (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, 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: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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3U8W
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor | | Descriptor: | 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Mohr, C, Jordan, S. | | Deposit date: | 2011-10-17 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of triazolopyridazinones as potent p38alpha inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4MUW
 | | Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor | | Descriptor: | 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine, GLYCEROL, SULFATE ION, ... | | Authors: | Chmait, S, Jordan, S. | | Deposit date: | 2013-09-23 | | Release date: | 2013-10-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.639 Å) | | Cite: | Design, Optimization, and Biological Evaluation of Novel Keto-Benzimidazoles as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 56, 2013
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4MVH
 | | Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor | | Descriptor: | 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone, SULFATE ION, ZINC ION, ... | | Authors: | Chmait, S, Jordan, S. | | Deposit date: | 2013-09-24 | | Release date: | 2013-10-23 | | Last modified: | 2014-01-15 | | Method: | X-RAY DIFFRACTION (2.496 Å) | | Cite: | Design, Optimization, and Biological Evaluation of Novel Keto-Benzimidazoles as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 56, 2013
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3BYZ
 | | 2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitors | | Descriptor: | (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, J, Jordan, S.R, Li, V. | | Deposit date: | 2008-01-16 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | 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
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8SPP
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1SHD
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4DDL
 | | PDE10a Crystal Structure Complexed with Novel Inhibitor | | Descriptor: | 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol, SULFATE ION, ZINC ION, ... | | Authors: | Chmait, S, Jordan, S, Zhang, J. | | Deposit date: | 2012-01-18 | | Release date: | 2012-03-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4MSU
 | | Human GKRP bound to AMG-6861 and Sorbitol-6-phosphate | | Descriptor: | 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Ashton, K.S, Andrews, K.L, Bryan, M.C, Chen, J, Chen, K, Chen, M, Chmait, S, Croghan, M, Cupples, R, Fotsch, C, Helmering, J, Jordan, S.R, Kurzeja, R.J, Michelsen, K, Pennington, L.D, Poon, S.F, Sivits, G, Van, G, Vonderfecht, S.L, Wahl, R.C, Zhang, J, Lloyd, D.J, Hale, C, St Jean, D.J. | | Deposit date: | 2013-09-18 | | Release date: | 2014-03-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 1. Discovery of a Novel Tool Compound for in Vivo Proof-of-Concept.
J.Med.Chem., 57, 2014
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4MQU
 | | Human GKRP complexed to AMG-3969 and S6P | | Descriptor: | 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, GLYCEROL, ... | | 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 | | Last modified: | 2024-04-03 | | 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
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