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PDB: 20 results

6P5P
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BU of 6p5p by Molmil
Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent
Descriptor: 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2
Authors:Hoffman, I.D, Skene, R.J.
Deposit date:2019-05-30
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
6P5M
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BU of 6p5m by Molmil
Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent
Descriptor: 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2
Authors:Hoffman, I.D, Skene, R.J.
Deposit date:2019-05-30
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
6N3L
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BU of 6n3l by Molmil
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents
Descriptor: N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2
Authors:Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R.
Deposit date:2018-11-15
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
6N3N
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BU of 6n3n by Molmil
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents
Descriptor: N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2
Authors:Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R.
Deposit date:2018-11-15
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
6N3O
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BU of 6n3o by Molmil
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents
Descriptor: N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide, eIF-2-alpha kinase GCN2
Authors:Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R.
Deposit date:2018-11-15
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
5U7Q
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BU of 5u7q by Molmil
Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones
Descriptor: Rho-associated protein kinase 2
Authors:Hoffman, I.D.
Deposit date:2016-12-12
Release date:2017-03-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones.
Bioorg. Med. Chem., 25, 2017
5U7R
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BU of 5u7r by Molmil
Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones
Descriptor: (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one, Rho-associated protein kinase 2
Authors:Hoffman, I.D, Skene, R.J.
Deposit date:2016-12-12
Release date:2017-03-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.33 Å)
Cite:Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones.
Bioorg. Med. Chem., 25, 2017
5UVC
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BU of 5uvc by Molmil
Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: Beta-adrenergic receptor kinase 1, N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide, SULFATE ION
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2017-02-20
Release date:2017-07-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.
J. Med. Chem., 60, 2017
5VP1
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BU of 5vp1 by Molmil
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Descriptor: MAGNESIUM ION, N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, ZINC ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.
Chem. Pharm. Bull., 65, 2017
5VP0
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BU of 5vp0 by Molmil
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Descriptor: MAGNESIUM ION, N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, ZINC ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-08-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
5UUU
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BU of 5uuu by Molmil
Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide, Beta-adrenergic receptor kinase 1, ...
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2017-02-17
Release date:2017-07-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.
J. Med. Chem., 60, 2017
6UBW
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BU of 6ubw by Molmil
MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody
Descriptor: CHLORIDE ION, Hepatocyte growth factor receptor, N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2019-09-13
Release date:2020-02-12
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody.
Mol.Cancer Ther., 16, 2017
5UAB
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BU of 5uab by Molmil
MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody
Descriptor: CHLORIDE ION, GLYCEROL, Hepatocyte growth factor receptor, ...
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2016-12-19
Release date:2017-05-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody.
Mol. Cancer Ther., 16, 2017
5UAD
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BU of 5uad by Molmil
MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody
Descriptor: CHLORIDE ION, Hepatocyte growth factor receptor, N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2016-12-19
Release date:2017-05-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody.
Mol. Cancer Ther., 16, 2017
5TC0
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BU of 5tc0 by Molmil
Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate
Descriptor: N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide, Tyrosine-protein kinase Mer
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2016-09-13
Release date:2017-01-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
5TD2
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BU of 5td2 by Molmil
Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate
Descriptor: N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide, Tyrosine-protein kinase Mer
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2016-09-16
Release date:2017-01-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
6OVA
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BU of 6ova by Molmil
Crystal Structure of TYK2 with novel pyrrolidinone inhibitor
Descriptor: 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Skene, R.J, Hoffman, I.D.
Deposit date:2019-05-07
Release date:2020-02-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Efficient synthesis of tert-butyl 3-cyano-3-cyclopropyl-2-oxopyrrolidine-4-carboxylates: Highly functionalized 2-pyrrolidinone enabling access to novel macrocyclic Tyk2 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
2NP8
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BU of 2np8 by Molmil
Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors
Descriptor: N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE, SULFATE ION, Serine/threonine-protein kinase 6
Authors:Tari, L.W, Hoffman, I.D, Bensen, D.C, Hunter, M.J, Nix, J, Nelson, K.J, McRee, D.E, Swanson, R.V.
Deposit date:2006-10-26
Release date:2006-12-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural basis for the inhibition of Aurora A kinase by a novel class of high affinity disubstituted pyrimidine inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
5TR6
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BU of 5tr6 by Molmil
Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK)
Descriptor: 1,2-ETHANEDIOL, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, Tyrosine-protein kinase SYK
Authors:Yano, J, Jennings, A, Lam, B, Hoffman, I.D.
Deposit date:2016-10-25
Release date:2016-11-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
5TT7
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BU of 5tt7 by Molmil
Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK)
Descriptor: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, Tyrosine-protein kinase SYK
Authors:Yano, J, Jennings, A, Lam, B, Hoffman, I.D.
Deposit date:2016-11-01
Release date:2016-11-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016

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