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3VHE
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BU of 3vhe by Molmil
Crystal structure of human VEGFR2 kinase domain with a novel pyrrolopyrimidine inhibitor.
Descriptor: 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea, Vascular endothelial growth factor receptor 2
Authors:Oguro, Y, Miyamoto, N, Okada, K, Takagi, T, Iwata, H, Awazu, Y, Miki, H, Hori, A, Kamiyama, K, Imanura, S.
Deposit date:2011-08-24
Release date:2011-11-02
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, synthesis, and evaluation of 5-methyl-4-phenoxy-5H-pyrrolo[3,2-d]pyrimidine derivatives: novel VEGFR2 kinase inhibitors binding to inactive kinase conformation.
Bioorg.Med.Chem., 18, 2010
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
4MU7
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BU of 4mu7 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3450325
Descriptor: (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Snell, G.P, Dougan, D.R.
Deposit date:2013-09-20
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells.
Bioorg.Med.Chem., 21, 2013
4MTI
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BU of 4mti by Molmil
Crystal structure of cIAP1 BIR3 bound to T3258042
Descriptor: (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Snell, G.P, Dougan, D.R.
Deposit date:2013-09-19
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells.
Bioorg.Med.Chem., 21, 2013
3VO3
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BU of 3vo3 by Molmil
Crystal Structure of the Kinase domain of Human VEGFR2 with imidazo[1,2-b]pyridazine derivative
Descriptor: 1,2-ETHANEDIOL, N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide, Vascular endothelial growth factor receptor 2
Authors:Oki, H, Okada, K.
Deposit date:2012-01-19
Release date:2013-03-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (TAK-593), a highly potent VEGFR2 kinase inhibitor
Bioorg.Med.Chem., 21, 2013
7L4W
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BU of 7l4w by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 2d
Descriptor: (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, Monoglyceride lipase
Authors:Qin, L, Gay, S.C, Lane, W, Skene, R.J.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L4U
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BU of 7l4u by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 1h
Descriptor: (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one, CHLORIDE ION, Monoglyceride lipase
Authors:Qin, L, Lane, W, Skene, R.J, Dougan, D.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L4T
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BU of 7l4t by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one, ACETATE ION, ...
Authors:Qin, L, Gay, S.C, Lane, W, Skene, R.J.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L50
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BU of 7l50 by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 4f
Descriptor: (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, ACETATE ION, Monoglyceride lipase
Authors:Qin, L, Lane, W, Skene, R.J.
Deposit date:2020-12-21
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
4HY5
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BU of 4hy5 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3256336
Descriptor: (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Snell, G.P.
Deposit date:2012-11-13
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.752 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
4HY0
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BU of 4hy0 by Molmil
Crystal structure of XIAP BIR3 with T3256336
Descriptor: (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Snell, G.S, Dougan, D.R.
Deposit date:2012-11-12
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
4HY4
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BU of 4hy4 by Molmil
Crystal structure of cIAP1 BIR3 bound to T3170284
Descriptor: (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Mol, C.D, Snell, G.P.
Deposit date:2012-11-12
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
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

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