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2P8S
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BU of 2p8s by Molmil
Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor
Descriptor: (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scapin, G, Biftu, T.
Deposit date:2007-03-23
Release date:2007-05-22
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin
Bioorg.Med.Chem.Lett., 17, 2007
2IIT
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BU of 2iit by Molmil
Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor
Descriptor: (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, ...
Authors:Scapin, G, Biftu, T, Weber, A.E.
Deposit date:2006-09-28
Release date:2006-11-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:(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
Descriptor: (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, ...
Authors:Scapin, G, Weber, A.E, Biftu, T.
Deposit date:2006-09-28
Release date:2006-11-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:(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
4PNZ
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BU of 4pnz by Molmil
Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102)
Descriptor: (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scapin, G, Yan, Y.
Deposit date:2014-02-22
Release date:2014-04-09
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes.
J.Med.Chem., 57, 2014
5ISM
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BU of 5ism by Molmil
Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor
Descriptor: (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scapin, G.
Deposit date:2016-03-15
Release date:2016-05-11
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
4YES
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BU of 4yes by Molmil
Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin, ...
Authors:Orth, P.
Deposit date:2015-02-24
Release date:2015-06-17
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Improved Stability of Proline-Derived Direct Thrombin Inhibitors through Hydroxyl to Heterocycle Replacement.
Acs Med.Chem.Lett., 6, 2015
3D4L
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BU of 3d4l by Molmil
Human dipeptidyl peptidase IV/CD26 in complex with a novel inhibitor
Descriptor: 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, ...
Authors:Scapin, G.
Deposit date:2008-05-14
Release date:2008-07-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of new binding elements in DPP-4 inhibition and their applications in novel DPP-4 inhibitor design.
Bioorg.Med.Chem.Lett., 18, 2008

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數據於2024-10-30公開中

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