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3NSH
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BU of 3nsh by Molmil
BACE-1 in complex with ELN475957
Descriptor: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
Authors:Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N.
Deposit date:2010-07-01
Release date:2010-09-22
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region.
Bioorg.Med.Chem.Lett., 20, 2010
4I0D
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BU of 4i0d by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: Beta-secretase 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine, ZINC ION
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-16
Release date:2013-10-09
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I10
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BU of 4i10 by Molmil
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates
Descriptor: 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-19
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4I12
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BU of 4i12 by Molmil
Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors
Descriptor: 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ...
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-19
Release date:2013-03-06
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I0G
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BU of 4i0g by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4HZT
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BU of 4hzt by Molmil
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates
Descriptor: 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-15
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4I1C
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BU of 4i1c by Molmil
Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors
Descriptor: BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-20
Release date:2013-03-06
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I0E
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BU of 4i0e by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I0F
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BU of 4i0f by Molmil
Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Descriptor: Beta-secretase 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4I11
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BU of 4i11 by Molmil
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Descriptor: Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION
Authors:Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M.
Deposit date:2012-11-19
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4I1F
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BU of 4i1f by Molmil
Structure of Parkin-S223P E3 ligase
Descriptor: BARIUM ION, E3 ubiquitin-protein ligase parkin, ZINC ION
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-20
Release date:2013-06-19
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases.
Nat Commun, 4, 2013
4I0Z
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BU of 4i0z by Molmil
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates
Descriptor: 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE, 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile, ZINC ION
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-19
Release date:2013-03-06
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
4I1H
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BU of 4i1h by Molmil
Structure of Parkin E3 ligase
Descriptor: E3 ubiquitin-protein ligase parkin, ZINC ION
Authors:Lougheed, J.C, Brecht, E, Yao, N.H.
Deposit date:2012-11-20
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases.
Nat Commun, 4, 2013
3N4L
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BU of 3n4l by Molmil
BACE-1 in complex with ELN380842
Descriptor: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
Authors:Yao, N.H.
Deposit date:2010-05-21
Release date:2010-11-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents.
Bioorg.Med.Chem.Lett., 20, 2010
4I0J
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BU of 4i0j by Molmil
SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
Descriptor: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide, ZINC ION
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
TO BE PUBLISHED
4I0H
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BU of 4i0h by Molmil
SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors.
Descriptor: (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid, Beta-secretase 1
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
To be Published
4I0I
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BU of 4i0i by Molmil
SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
Descriptor: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
Authors:Yao, N, Brecht, E.
Deposit date:2012-11-16
Release date:2013-11-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
To be Published

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PDB entries from 2024-03-27

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