4J1H
 
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-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,6R)-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 (2.2 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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2QK5
 | | Structure of BACE1 bound to SCH626485 | | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C.O, Iserloh, U. | | Deposit date: | 2007-07-10 | | Release date: | 2008-03-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3S7M
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3UQW
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, SULFATE ION, ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate | | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
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3IGB
 | | Bace-1 with Compound 3 | | Descriptor: | 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-11-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
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3QBH
 | | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M. | | Deposit date: | 2011-01-13 | | Release date: | 2011-03-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3IND
 | | 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
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1YM4
 | | Crystal structure of human beta secretase complexed with NVP-AMK640 | | Descriptor: | Beta-secretase 1, NVP-AMK640 INHIBITOR | | Authors: | Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. | | Deposit date: | 2005-01-20 | | Release date: | 2006-01-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics
J.Med.Chem., 48, 2005
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2OHP
 | | X-ray crystal structure of beta secretase complexed with compound 3 | | Descriptor: | 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Patel, S. | | Deposit date: | 2007-01-10 | | Release date: | 2007-05-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
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2OF0
 | | X-ray crystal structure of beta secretase complexed with compound 5 | | Descriptor: | (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Patel, S. | | Deposit date: | 2007-01-02 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
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2OHR
 | | X-ray crystal structure of beta secretase complexed with compound 6a | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Patel, S. | | Deposit date: | 2007-01-10 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
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3K5F
 | | Human BACE-1 COMPLEX WITH AYH011 | | Descriptor: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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4J1F
 | | 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
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5QCV
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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3WB4
 | | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | | Descriptor: | (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | | Authors: | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | | Deposit date: | 2013-05-13 | | Release date: | 2013-10-02 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations
Bioorg.Med.Chem., 21, 2013
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3HVG
 | | Structure of bace (beta secretase) in Complex with EV0 | | Descriptor: | 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | Deposit date: | 2009-06-16 | | Release date: | 2009-11-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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4K9H
 | | 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
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5IE1
 | | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | | Descriptor: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | | Deposit date: | 2016-02-24 | | Release date: | 2016-03-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.298 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
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6JSF
 | | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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4BFD
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | Descriptor: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ... | | Authors: | Banner, D.W, Benz, J, Stihle, M. | | Deposit date: | 2013-03-18 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
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3IN4
 | | Bace1 with Compound 38 | | Descriptor: | (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
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4KE0
 | | 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
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5YGY
 | | Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain
J. Med. Chem., 61, 2018
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7D36
 | | Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. | | Deposit date: | 2020-09-18 | | Release date: | 2021-07-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction.
Eur.J.Med.Chem., 216, 2021
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5QD5
 | | Crystal structure of BACE complex with BMC009 | | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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