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4DDL
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BU of 4ddl by Molmil
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
4HF4
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BU of 4hf4 by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor (1-(1-(3-(4-(benzo[d]thiazol-2-ylamino)phenoxy)pyrazin-2-yl)piperidin-4-yl)ethanol)
Descriptor: (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol, GLYCEROL, SULFATE ION, ...
Authors:Chmait, S, Jordan, S.
Deposit date:2012-10-04
Release date:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
4HEU
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BU of 4heu by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)
Descriptor: (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol, SULFATE ION, ZINC ION, ...
Authors:Chmait, S, Jordan, S.
Deposit date:2012-10-04
Release date:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
4TPP
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BU of 4tpp by Molmil
2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors
Descriptor: 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone, GLYCEROL, SULFATE ION, ...
Authors:Chmait, S.
Deposit date:2014-06-09
Release date:2014-12-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
4TPM
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BU of 4tpm by Molmil
Crystal structure of 2-(3-alkoxy-1-azetidinyl) quinolines as PDE10A Inhibitors
Descriptor: GLYCEROL, SULFATE ION, ZINC ION, ...
Authors:Chmait, S.
Deposit date:2014-06-08
Release date:2014-12-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
4MUW
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BU of 4muw by Molmil
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
4MVH
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BU of 4mvh by Molmil
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
4P0N
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BU of 4p0n by Molmil
Crystal structure of PDE10a with a novel Imidazo[4,5-b]pyridine inhibitor
Descriptor: GLYCEROL, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ...
Authors:Chmait, S.
Deposit date:2014-02-21
Release date:2014-10-01
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4P1R
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BU of 4p1r by Molmil
Crystal Structure of PDE10A with Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors
Descriptor: GLYCEROL, N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine, SULFATE ION, ...
Authors:Chmait, S.
Deposit date:2014-02-27
Release date:2014-07-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.243 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4PHW
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BU of 4phw by Molmil
Crystal Structure of PDE10A with 1H-benzimidazol-2-yl(4-((3-(tetrahydro-2H-pyran-4-yl)-2-pyridinyl)oxy)phenyl)methanone
Descriptor: 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone, SULFATE ION, ZINC ION, ...
Authors:Chmait, S.
Deposit date:2014-05-07
Release date:2014-08-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Clinical Candidate 1-(4-(3-(4-(1H-Benzo[d]imidazole-2-carbonyl)phenoxy)pyrazin-2-yl)piperidin-1-yl)ethanone (AMG 579), A Potent, Selective, and Efficacious Inhibitor of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 57, 2014
4PX5
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BU of 4px5 by Molmil
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
4PX3
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BU of 4px3 by Molmil
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
4MQU
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BU of 4mqu by Molmil
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:2024-02-28
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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BU of 4mro by Molmil
Human GKRP bound to AMG-5980 and S6P
Descriptor: 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, 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, 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
Last modified:2024-02-28
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
4OP3
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BU of 4op3 by Molmil
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
4OP1
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BU of 4op1 by Molmil
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
4OP2
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BU of 4op2 by Molmil
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
4OLH
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BU of 4olh by Molmil
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
4MSU
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BU of 4msu by Molmil
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
4OHP
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BU of 4ohp by Molmil
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
4OHK
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BU of 4ohk by Molmil
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
4OHM
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BU of 4ohm by Molmil
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
4OHO
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BU of 4oho by Molmil
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
4PX2
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BU of 4px2 by Molmil
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
4PXS
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BU of 4pxs by Molmil
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: D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-03-24
Release date:2015-03-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding.
To be Published

 

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