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3M11
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BU of 3m11 by Molmil
Crystal Structure of Aurora A Kinase complexed with inhibitor
Descriptor: 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Serine/threonine-protein kinase 6
Authors:Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y.
Deposit date:2010-03-03
Release date:2011-03-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Fast-forwarding hit to lead: aurora and epidermal growth factor receptor kinase inhibitor lead identification
J.Med.Chem., 53, 2010
3K5U
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BU of 3k5u by Molmil
Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor
Descriptor: 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, Serine/threonine-protein kinase 6
Authors:Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y.
Deposit date:2009-10-08
Release date:2010-10-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor
Chemmedchem, 5, 2010
4JBO
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BU of 4jbo by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora kinase A
Authors:Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
4JBQ
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BU of 4jbq by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: Aurora Kinase A, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
Authors:Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
4JBP
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BU of 4jbp by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora Kinase A
Authors:Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
5EK3
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BU of 5ek3 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.209 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
5EK4
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BU of 5ek4 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wu, S.Y, Peng, Y.H, Wu, J.S.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
5EK2
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BU of 5ek2 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: 1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
5ETW
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BU of 5etw by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wu, S.Y, Peng, Y.H, Wu, J.S.
Deposit date:2015-11-18
Release date:2016-02-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1.
J.Med.Chem., 59, 2016
3FDN
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BU of 3fdn by Molmil
Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity
Descriptor: N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide, Serine/threonine-protein kinase 6
Authors:Leou, J.S, Wu, J.S, Coumar, M.S, Shukla, P, Hsieh, H.P, Wu, S.Y.
Deposit date:2008-11-26
Release date:2009-09-15
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity
J.Med.Chem., 52, 2009
3NOA
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BU of 3noa by Molmil
Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist
Descriptor: (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid, Peroxisome proliferator-activated receptor gamma
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2010-06-25
Release date:2011-06-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist
To be published
4JQ7
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BU of 4jq7 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 2a
Descriptor: (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol, Epidermal growth factor receptor
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-20
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
4JRV
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BU of 4jrv by Molmil
Crystal structure of EGFR kinase domain in complex with compound 4c
Descriptor: 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide, Epidermal growth factor receptor
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-22
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
4JQ8
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BU of 4jq8 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 4b
Descriptor: Epidermal growth factor receptor, N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-20
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
4JR3
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BU of 4jr3 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 3g
Descriptor: Epidermal growth factor receptor, N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-21
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
5IUG
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BU of 5iug by Molmil
Crystal Structure of Anaplastic Lymphoma Kinase (ALK) in complex with 5a
Descriptor: ALK tyrosine kinase receptor, N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Authors:Tu, C.H, Wu, S.Y.
Deposit date:2016-03-18
Release date:2016-05-18
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
5IUH
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BU of 5iuh by Molmil
Crystal Structure of the Anaplastic Lymphoma Kinase (ALK) in complex with 5d
Descriptor: 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide, ALK tyrosine kinase receptor
Authors:Tu, C.H, Wu, S.Y.
Deposit date:2016-03-18
Release date:2016-05-18
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
5IUI
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BU of 5iui by Molmil
Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4
Descriptor: ALK tyrosine kinase receptor, N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Authors:Tu, C.H, Wu, S.Y.
Deposit date:2016-03-18
Release date:2016-05-18
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
6JZ0
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BU of 6jz0 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 78
Descriptor: E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide, Epidermal growth factor receptor
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2019-04-30
Release date:2019-12-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Discovery of a Furanopyrimidine-Based Epidermal Growth Factor Receptor Inhibitor (DBPR112) as a Clinical Candidate for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 62, 2019

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