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1W5X
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BU of 1w5x by Molmil
HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor
Descriptor: (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE, POL POLYPROTEIN
Authors:Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T.
Deposit date:2004-08-10
Release date:2004-12-22
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
1W5W
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HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor
Descriptor: (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE, POL POLYPROTEIN
Authors:Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T.
Deposit date:2004-08-10
Release date:2004-12-22
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
2VJ8
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Complex of human leukotriene A4 hydrolase with a hydroxamic acid inhibitor
Descriptor: 6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY)AMINO]-6-OXOHEXANOIC ACID), ACETATE ION, IMIDAZOLE, ...
Authors:Thunnissen, M.M.G.M, Andersson, B, Wong, C.-H, Samuelsson, B, Haeggstrom, J.Z.
Deposit date:2007-12-07
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of Leukotriene A4 Hydrolase in Complex with Captopril and Two Competitive Tight-Binding Inhibitors
Faseb J., 16, 2002
2BQV
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HIV-1 protease in complex with inhibitor AHA455
Descriptor: 6-AMINO HEXANOIC ACID, HIV-1 PROTEASE
Authors:Unge, T, Ekegren, J.K, Schenk, H.V, Zreik Safa, M, Wallberg, H, Samuelsson, B, Hallberg, A.
Deposit date:2005-04-28
Release date:2005-12-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A New Class of HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
J.Med.Chem., 48, 2005
2CEN
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BU of 2cen by Molmil
P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
Descriptor: POL PROTEIN, {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
Authors:Ginman, N, Ekegren, J.K, Johansson, A, Wallberg, H, Larhed, M, Samuelsson, B, Hallberg, A, Unge, T.
Deposit date:2006-02-08
Release date:2007-02-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
J.Med.Chem., 49, 2006
2CEM
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P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
Descriptor: POL PROTEIN, {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
Authors:Ginman, N, Ekegren, J.K, Johansson, A, Wallberg, H, Larhed, M, Samuelsson, B, Hallberg, A, Unge, T.
Deposit date:2006-02-08
Release date:2007-02-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
J.Med.Chem., 49, 2006
2CEJ
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P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
Descriptor: 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE, POL PROTEIN
Authors:Ginman, N, Ekegren, J.K, Johansson, A, Wallberg, H, Larhed, M, Samuelsson, B, Hallberg, A, Unge, T.
Deposit date:2006-02-07
Release date:2007-02-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
J.Med.Chem., 49, 2006
2XYF
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HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
Descriptor: METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE
Authors:Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M.
Deposit date:2010-11-17
Release date:2011-12-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents
Med.Chem.Commun., 2, 2011
1W5V
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HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor
Descriptor: HIV-1 PROTEASE, N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
Authors:Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T.
Deposit date:2004-08-10
Release date:2004-12-01
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
1W5Y
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HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor
Descriptor: (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE, POL POLYPROTEIN
Authors:Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T.
Deposit date:2004-08-10
Release date:2004-10-07
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
2XYE
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HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
Descriptor: METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE
Authors:Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M.
Deposit date:2010-11-17
Release date:2011-12-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents
Med.Chem.Commun., 2, 2011
2UXZ
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Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic
Descriptor: HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
Authors:Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K.
Deposit date:2007-04-02
Release date:2008-05-20
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic.
J.Med.Chem., 51, 2008
2UY0
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Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic
Descriptor: HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
Authors:Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K.
Deposit date:2007-04-02
Release date:2008-05-20
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic.
J.Med.Chem., 51, 2008
2WKZ
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HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity
Descriptor: METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE
Authors:Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T.
Deposit date:2009-06-19
Release date:2009-12-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells.
J.Med.Chem., 53, 2010
2WL0
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HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity
Descriptor: METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE
Authors:Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T.
Deposit date:2009-06-19
Release date:2009-12-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells.
J.Med.Chem., 53, 2010
3ZPT
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Descriptor: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Authors:Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
Deposit date:2013-03-01
Release date:2013-11-06
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
3ZPS
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Descriptor: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Authors:Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
Deposit date:2013-03-01
Release date:2013-11-06
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors.
J.Med.Chem., 56, 2013
3ZPU
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Descriptor: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Authors:Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
Deposit date:2013-03-01
Release date:2013-11-06
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
1WNJ
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NMR structure of human coactosin-like protein
Descriptor: Coactosin-like protein
Authors:Liepinsh, E, Rakonjac, M, Boissonneault, V, Provost, P, Samuelsson, B, Radmark, O, Otting, G.
Deposit date:2004-08-05
Release date:2004-08-17
Last modified:2022-03-02
Method:SOLUTION NMR
Cite:NMR structure of human coactosin-like protein
J.Biomol.Nmr, 30, 2004
1W6I
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BU of 1w6i by Molmil
plasmepsin II-pepstatin A complex
Descriptor: PEPSTATIN, PLASMEPSIN 2 PRECURSOR
Authors:Lindberg, J, Johansson, P.-O, Rosenquist, A, Kvarnstroem, I, Vrang, L, Samuelsson, B, Unge, T.
Deposit date:2004-08-18
Release date:2006-07-05
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural Study of a Novel Inhibitor with Bulky P1 Side Chain in Complex with Plasmepsin II -Implications for Drug Design
To be Published
1W6H
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Novel plasmepsin II-inhibitor complex
Descriptor: N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE, PLASMEPSIN 2
Authors:Lindberg, J, Johansson, P.-O, Rosenquist, A, Kvarnstroem, I, Vrang, L, Samuelsson, B, Unge, T.
Deposit date:2004-08-18
Release date:2006-07-05
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structural Study of a Novel Inhibitor with Bulky P1 Side Chain in Complex with Plasmepsin II -Implications for Drug Design
To be Published
1GW6
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STRUCTURE OF LEUKOTRIENE A4 HYDROLASE D375N MUTANT
Descriptor: 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, ACETATE ION, IMIDAZOLE, ...
Authors:Rudberg, P.C, Tholander, F, Thunnissen, M.M.G.M, Samuelsson, B, Haeggstrom, J.Z.
Deposit date:2002-03-07
Release date:2003-03-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Leukotriene A4 Hydrolase: Selective Abrogation of Leukotriene B4 Formation by Mutation of Aspartic Acid 375
Proc.Natl.Acad.Sci.USA, 99, 2002
3CHQ
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Crystal structure of leukotriene a4 hydrolase in complex with N5-[4-(phenylmethoxy)phenyl]-L-glutamine
Descriptor: (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ...
Authors:Thunnissen, M.M.G.M, Adler, M, Whitlow, M.
Deposit date:2008-03-10
Release date:2008-04-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
3CHR
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Crystal structure of leukotriene A4 hydrolase in complex with 4-amino-N-[4-(phenylmethoxy)phenyl]-butanamide
Descriptor: 4-amino-N-[4-(benzyloxy)phenyl]butanamide, IMIDAZOLE, Leukotriene A-4 hydrolase, ...
Authors:Thunnissen, M.M.G.M, Adler, M, Whitlow, M.
Deposit date:2008-03-10
Release date:2008-04-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
3KYR
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Bace-1 in complex with a norstatine type inhibitor
Descriptor: 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid, Beta-secretase 1
Authors:Lindberg, J.D, Borkakoti, N, Derbyshire, D, Nystrom, S.
Deposit date:2009-12-07
Release date:2010-12-29
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs
To be Published

 

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