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5I7U
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BU of 5i7u by Molmil
Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor
分子名称: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2016-02-18
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Acs Med.Chem.Lett., 7, 2016
2FJP
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BU of 2fjp by Molmil
Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM, ...
著者Scapin, G, Patel, S.B, Becker, J.W.
登録日2006-01-03
公開日2006-07-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献(2S,3S)-3-Amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]- pyridin-6-ylphenyl)butanamide: a selective alpha-amino amide dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
J.Med.Chem., 49, 2006
2IIT
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BU of 2iit by Molmil
Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor
分子名称: (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G, Biftu, T, Weber, A.E.
登録日2006-09-28
公開日2006-11-28
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献(3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem.Lett., 17, 2007
2IIV
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BU of 2iiv by Molmil
Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor
分子名称: (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G, Weber, A.E, Biftu, T.
登録日2006-09-28
公開日2006-11-28
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献(3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem.Lett., 17, 2007
6UQS
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BU of 6uqs by Molmil
Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors
分子名称: 2-hydroxyethyl hydrogen phenylboronate, Beta-lactamase, CHLORIDE ION
著者Scapin, G.
登録日2019-10-21
公開日2019-10-30
最終更新日2020-01-15
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6UQT
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Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors
分子名称: 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate, Beta-lactamase, CHLORIDE ION
著者Scapin, G.
登録日2019-10-21
公開日2019-10-30
最終更新日2020-01-15
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6UQU
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BU of 6uqu by Molmil
Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors
分子名称: Beta-lactamase, CHLORIDE ION, PHENYL BORONIC ACID
著者Scapin, G.
登録日2019-10-21
公開日2019-10-30
最終更新日2020-01-15
実験手法X-RAY DIFFRACTION (1.0902 Å)
主引用文献Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6UR3
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BU of 6ur3 by Molmil
Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors
分子名称: 1,2-ETHANEDIOL, 2-hydroxyethyl hydrogen phenylboronate, Beta-lactamase, ...
著者Scapin, G.
登録日2019-10-22
公開日2019-10-30
最終更新日2020-01-15
実験手法X-RAY DIFFRACTION (1.423 Å)
主引用文献Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
5T4H
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BU of 5t4h by Molmil
Human DPP4 in complex with ligand 34n
分子名称: 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2016-08-29
公開日2016-10-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
3D4L
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BU of 3d4l by Molmil
Human dipeptidyl peptidase IV/CD26 in complex with a novel inhibitor
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2008-05-14
公開日2008-07-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of new binding elements in DPP-4 inhibition and their applications in novel DPP-4 inhibitor design.
Bioorg.Med.Chem.Lett., 18, 2008
3CWE
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BU of 3cwe by Molmil
PTP1B in complex with a phosphonic acid inhibitor
分子名称: MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1, [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid
著者Scapin, G, Han, Y, Kennedy, B.P.
登録日2008-04-21
公開日2008-06-10
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor
Bioorg.Med.Chem.Lett., 18, 2008
5T4E
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BU of 5t4e by Molmil
Human DPP4 in complex with ligand 19a
分子名称: 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2016-08-29
公開日2016-10-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
5T4F
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BU of 5t4f by Molmil
Human DPP4 in complex with ligand 34p
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, ...
著者Scapin, G.
登録日2016-08-29
公開日2016-10-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
2OPH
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BU of 2oph by Molmil
Human dipeptidyl peptidase IV in complex with an alpha amino acid inhibitor
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G, Weber, A.E, Duffy, J.L.
登録日2007-01-29
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献4-Aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
5T4B
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BU of 5t4b by Molmil
Human DPP4 in complex with a ligand 34a
分子名称: 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2016-08-29
公開日2016-10-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
3GC9
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The structure of p38beta C119S, C162S in complex with a dihydroquinazolinone inhibitor
分子名称: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 11, SODIUM ION, ...
著者Scapin, G, Patel, S.B.
登録日2009-02-21
公開日2009-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Acta Crystallogr.,Sect.D, 65, 2009
3GC8
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The structure of p38beta C162S in complex with a dihydroquinazolinone
分子名称: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 11, NICKEL (II) ION, ...
著者Scapin, G, Patel, S.B.
登録日2009-02-21
公開日2009-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Acta Crystallogr.,Sect.D, 65, 2009
3GC7
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The structure of p38alpha in complex with a dihydroquinazolinone
分子名称: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 14
著者Scapin, G, Patel, S.B.
登録日2009-02-21
公開日2009-07-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Acta Crystallogr.,Sect.D, 65, 2009
2QOE
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Human Dipeptidyl Peptidase IV in complex with a Triazolopiperazine-based beta amino acid Inhibitor
分子名称: (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2007-07-20
公開日2007-11-06
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design, synthesis, and biological evaluation of triazolopiperazine-based beta-amino amides as potent, orally active dipeptidyl peptidase IV (DPP-4) inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QT9
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Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor
分子名称: (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2007-08-01
公開日2007-11-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
2HHA
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The structure of DPP4 in complex with an oxadiazole inhibitor
分子名称: (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2006-06-28
公開日2006-09-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Discovery of potent, selective, and orally bioavailable oxadiazole-based dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
7MD4
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Insulin receptor ectodomain dimer complexed with two IRPA-3 partial agonists
分子名称: Insulin B chain, Insulin chain A, Isoform Short of Insulin receptor, ...
著者Gomez-Llorente, Y, Zhou, H, Scapin, G.
登録日2021-04-03
公開日2022-02-23
最終更新日2022-03-02
実験手法ELECTRON MICROSCOPY (4.5 Å)
主引用文献Functionally selective signaling and broad metabolic benefits by novel insulin receptor partial agonists.
Nat Commun, 13, 2022
7MD5
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Insulin receptor ectodomain dimer complexed with two IRPA-9 partial agonists
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Gomez-Llorente, Y, Zhou, H, Scapin, G.
登録日2021-04-03
公開日2022-02-23
最終更新日2022-03-02
実験手法ELECTRON MICROSCOPY (5.2 Å)
主引用文献Functionally selective signaling and broad metabolic benefits by novel insulin receptor partial agonists.
Nat Commun, 13, 2022
1M7Q
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Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor
分子名称: 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE, Mitogen-activated protein kinase 14, SULFATE ION
著者Stelmach, J.E, Liu, L, Patel, S.B, Pivnichny, J.V, Scapin, G, Singh, S, Hop, C.E.C.A, Wang, Z, Cameron, P.M, Nichols, E.A, O'Keefe, S.J, O'Neill, E.A, Schmatz, D.M, Schwartz, C.D, Thompson, C.M, Zaller, D.M, Doherty, J.B.
登録日2002-07-22
公開日2002-12-11
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design and synthesis of potent, orally bioavailable dihydroquinazolinone inhibitors of p38 MAP kinase.
Bioorg.Med.Chem.Lett., 13, 2003
1DRW
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ESCHERICHIA COLI DHPR/NHDH COMPLEX
分子名称: DIHYDRODIPICOLINATE REDUCTASE, NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE
著者Reddy, S.G, Scapin, G, Blanchard, J.S.
登録日1996-06-28
公開日1997-01-27
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Interaction of pyridine nucleotide substrates with Escherichia coli dihydrodipicolinate reductase: thermodynamic and structural analysis of binary complexes.
Biochemistry, 35, 1996

224004

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