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5I3W
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BU of 5i3w by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Whittington, D.A, Long, A.M.
Deposit date:2016-02-11
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5ISJ
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BU of 5isj by Molmil
Endothiapepsin in complex with chiral chlorinated primary amine fragment
Descriptor: (1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-03-15
Release date:2017-03-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
to be published
4J17
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
3G70
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BU of 3g70 by Molmil
Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
Descriptor: (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W.
Deposit date:2009-02-09
Release date:2009-06-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
J.Med.Chem., 52, 2009
4J0Z
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BU of 4j0z by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-01-31
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J1F
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BU of 4j1f by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
Authors:Kuglstatter, A, Stihle, M.
Deposit date:2013-02-01
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4JPC
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BU of 4jpc by Molmil
Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors
Descriptor: 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile, 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
3H0B
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BU of 3h0b by Molmil
Discovery of aminoheterocycles as a novel beta-secretase inhibitor class
Descriptor: 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine, Beta-secretase 1
Authors:Allison, T.J.
Deposit date:2009-04-08
Release date:2009-07-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1.
Bioorg.Med.Chem.Lett., 19, 2009
3CID
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BU of 3cid by Molmil
Structure of BACE Bound to SCH726222
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2008-03-11
Release date:2008-06-10
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
4K8S
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BU of 4k8s by Molmil
Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
Descriptor: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1
Authors:Jordan, S.R.
Deposit date:2013-04-18
Release date:2013-07-10
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
3DUY
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BU of 3duy by Molmil
Crystal structure of human beta-secretase in complex with NVP-AFJ144
Descriptor: (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1
Authors:Rondeau, J.-M.
Deposit date:2008-07-18
Release date:2009-02-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structure-based design and synthesis of macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3DV1
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BU of 3dv1 by Molmil
Crystal structure of human beta-secretase in complex with NVP-ARV999
Descriptor: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1
Authors:Rondeau, J.-M.
Deposit date:2008-07-18
Release date:2009-02-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
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
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
3EMY
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BU of 3emy by Molmil
Crystal structure of Trichoderma reesei aspartic proteinase complexed with pepstatin A
Descriptor: Pepstatin, Trichoderma reesei Aspartic protease
Authors:Nascimento, A.S, Krauchenco, S, Golubev, A.M, Gustchina, A, Wlodawer, A, Polikarpov, I.
Deposit date:2008-09-25
Release date:2008-10-07
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Statistical coupling analysis of aspartic proteinases based on crystal structures of the Trichoderma reesei enzyme and its complex with pepstatin A.
J.Mol.Biol., 382, 2008
3I25
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BU of 3i25 by Molmil
Potent Beta-Secretase 1 hydroxyethylene Inhibitor
Descriptor: Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Authors:Lindberg, J.D, Borkakoti, N, Nystrom, S.
Deposit date:2009-06-29
Release date:2010-06-02
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core
Bioorg.Med.Chem., 18, 2010
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
3C9X
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BU of 3c9x by Molmil
Crystal structure of Trichoderma reesei aspartic proteinase
Descriptor: GLYCEROL, Trichoderma reesei Aspartic protease
Authors:Nascimento, A.S, Krauchenco, S, Golubev, A.M, Gustchina, A, Wlodawer, A, Polikarpov, I.
Deposit date:2008-02-19
Release date:2008-08-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Statistical coupling analysis of aspartic proteinases based on crystal structures of the Trichoderma reesei enzyme and its complex with pepstatin A.
J.Mol.Biol., 382, 2008
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
3IND
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BU of 3ind by Molmil
Bace1 with the aminohydantoin Compound 29
Descriptor: (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
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
3IVH
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BU of 3ivh by Molmil
Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents
Descriptor: Beta-secretase 1, N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
Authors:Pan, H.
Deposit date:2009-09-01
Release date:2010-01-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents.
Bioorg.Med.Chem.Lett., 19, 2009
3ER5
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BU of 3er5 by Molmil
THE ACTIVE SITE OF ASPARTIC PROTEINASES
Descriptor: ENDOTHIAPEPSIN, H-189
Authors:Bailey, D, Veerapandian, B, Cooper, J, Szelke, M, Blundell, T.L.
Deposit date:1991-01-05
Release date:1991-04-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray-crystallographic studies of complexes of pepstatin A and a statine-containing human renin inhibitor with endothiapepsin.
Biochem.J., 289 ( Pt 2), 1993
3INE
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BU of 3ine by Molmil
Bace1 with the aminohydantoin Compound S-34
Descriptor: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1
Authors:Olland, A.M, Chopra, R.
Deposit date:2009-08-12
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010

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