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5F01
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide
Descriptor: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZX
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BU of 5ezx by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5DQ2
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BU of 5dq2 by Molmil
Endothiapepsin in complex with fragment 48
Descriptor: 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ...
Authors:Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G.
Deposit date:2015-09-14
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.514 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5DR4
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BU of 5dr4 by Molmil
Endothiapepsin in complex with fragment 231
Descriptor: 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2015-09-15
Release date:2016-09-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5ENM
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BU of 5enm by Molmil
Compound 10
Descriptor: (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ...
Authors:Lewis, H.A.
Deposit date:2015-11-09
Release date:2016-10-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
5ER2
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High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor. the analysis of the inhibitor binding and description of the rigid body shift in the enzyme
Descriptor: 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine, ENDOTHIAPEPSIN
Authors:Sali, A, Veerapandian, B, Cooper, J.B, Foundling, S.I, Hoover, D.J, Blundell, T.L.
Deposit date:1991-01-02
Release date:1991-04-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor: the analysis of the inhibitor binding and description of the rigid body shift in the enzyme.
EMBO J., 8, 1989
5ENK
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BU of 5enk by Molmil
Compound 18
Descriptor: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ...
Authors:Lewis, H.A.
Deposit date:2015-11-09
Release date:2016-07-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
5ER1
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BU of 5er1 by Molmil
A rational approach to the design of antihypertensives. X-ray studies of complexes between aspartic proteinases and aminoalcohol renin inhibitors
Descriptor: ENDOTHIAPEPSIN, methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
Authors:Cooper, J.B, Foundling, S.I, Blundell, T.L.
Deposit date:1990-11-07
Release date:1991-01-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Rational Approach to the Design of Antihypertensives. X-Ray Studies of Complexes between Aspartic Proteinases and Aminoalcohol Renin Inhibitors
Topics in Medicinal Chemistry, 1988
4JP9
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BU of 4jp9 by Molmil
Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors
Descriptor: (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one, Beta-secretase 1, NICKEL (II) ION
Authors:Vigers, G.P.A, Smith, D.
Deposit date:2013-03-19
Release date:2013-04-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species.
J.Med.Chem., 56, 2013
4KUP
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BU of 4kup by Molmil
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
Descriptor: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2013-05-22
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.311 Å)
Cite:Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LXK
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BU of 4lxk by Molmil
Crystal Structure of Human Beta Secretase in Complex with compound 11d
Descriptor: (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL
Authors:Rondeau, J.M, Bourgier, E.
Deposit date:2013-07-30
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
4LXA
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BU of 4lxa by Molmil
Crystal Structure of Human Beta Secretase in Complex with Compound 11a
Descriptor: (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL, ...
Authors:Rondeau, J.M, Bourgier, E.
Deposit date:2013-07-29
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
4LP9
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BU of 4lp9 by Molmil
Endothiapepsin complexed with Phe-reduced-Tyr peptide.
Descriptor: Endothiapepsin, GLYCEROL, SULFATE ION, ...
Authors:Guo, J, Cooper, J.B, Wood, S.P.
Deposit date:2013-07-15
Release date:2014-01-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The structure of endothiapepsin complexed with a Phe-Tyr reduced-bond inhibitor at 1.35 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 70, 2014
4LBT
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BU of 4lbt by Molmil
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
Descriptor: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Winquist, J, Klebe, G.
Deposit date:2013-06-21
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.251 Å)
Cite:Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LHH
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BU of 4lhh by Molmil
Endothiapepsin in complex with 2mM acylhydrazone inhibitor
Descriptor: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2013-07-01
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4L7J
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BU of 4l7j by Molmil
Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1)
Descriptor: 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1
Authors:Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M.
Deposit date:2013-06-13
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
4L6B
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BU of 4l6b by Molmil
Endothiapepsin in complex with thiophen-based inhibitor SAP128
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
Authors:Park, A, Heine, A, Klebe, G.
Deposit date:2013-06-12
Release date:2014-06-18
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Endothiapepsin in Complex with Thiophen based Inhibitors
To be Published
4L7H
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BU of 4l7h by Molmil
Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1)
Descriptor: 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1, ...
Authors:Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M.
Deposit date:2013-06-13
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
4LAP
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BU of 4lap by Molmil
Endothiapepsin in complex with thiophen-based inhibitor SAP114
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
Authors:Park, A, Heine, A, Klebe, G.
Deposit date:2013-06-20
Release date:2014-12-24
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Endothiapepsin in Complex with Thiophen based Inhibitors
To be Published
4L7G
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BU of 4l7g by Molmil
Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1)
Descriptor: (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE
Authors:Huestis, M.P, Liu, W, Volgraf, M, Purkey, H, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M.
Deposit date:2013-06-13
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
4LC7
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BU of 4lc7 by Molmil
Aminooxazoline inhibitor of BACE-1
Descriptor: (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine, Beta-Secretase-1, NICKEL (II) ION
Authors:Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wu, C, Wang, W, Smith, D, Vigers, G.P.A, Dutcher, D, Hunt, K.W, Siu, M.
Deposit date:2013-06-21
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
4K9H
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BU of 4k9h by Molmil
Bace-1 inhibitor complex
Descriptor: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1
Authors:Jordan, S.R.
Deposit date:2013-04-19
Release date:2013-07-10
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4KE0
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BU of 4ke0 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13
Descriptor: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ...
Authors:Whittington, D.A, Long, A.M, Li, V.
Deposit date:2013-04-25
Release date:2013-07-03
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4LXM
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BU of 4lxm by Molmil
Crystal Structure of Human Beta Secretase in Complex with compound 12a
Descriptor: (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1
Authors:Rondeau, J.M, Bourgier, E.
Deposit date:2013-07-30
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
4N00
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BU of 4n00 by Molmil
Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS
Descriptor: (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION
Authors:Vigers, G.P.A, Smith, D.
Deposit date:2013-09-30
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of 7-tetrahydropyran-2-yl chromans: beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid beta-protein (A beta ) in the central nervous system.
J.Med.Chem., 57, 2014

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