2NTR
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![BU of 2ntr by Molmil](/molmil-images/mine/2ntr) | Crystal structure of Human Bace-1 bound to inhibitor | Descriptor: | (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine, Beta-secretase 1 | Authors: | Munshi, S. | Deposit date: | 2006-11-08 | Release date: | 2007-11-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites. Bioorg.Med.Chem.Lett., 17, 2007
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2OF0
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![BU of 2of0 by Molmil](/molmil-images/mine/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
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![BU of 2ohr by Molmil](/molmil-images/mine/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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2OHM
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![BU of 2ohm by Molmil](/molmil-images/mine/2ohm) | |
2OHS
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![BU of 2ohs by Molmil](/molmil-images/mine/2ohs) | X-ray crystal structure of beta secretase complexed with compound 6b | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.45 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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2OHK
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![BU of 2ohk by Molmil](/molmil-images/mine/2ohk) | |
2OHU
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![BU of 2ohu by Molmil](/molmil-images/mine/2ohu) | X-ray crystal structure of beta secretase complexed with compound 8b | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.35 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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2OHP
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![BU of 2ohp by Molmil](/molmil-images/mine/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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2PH6
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![BU of 2ph6 by Molmil](/molmil-images/mine/2ph6) | Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION | Authors: | Munshi, S. | Deposit date: | 2007-04-10 | Release date: | 2007-06-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2PH8
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![BU of 2ph8 by Molmil](/molmil-images/mine/2ph8) | Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | Authors: | Munshi, S. | Deposit date: | 2007-04-10 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2OHQ
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![BU of 2ohq by Molmil](/molmil-images/mine/2ohq) | X-ray crystal structure of beta secretase complexed with compound 4 | Descriptor: | 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 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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2OHT
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![BU of 2oht by Molmil](/molmil-images/mine/2oht) | X-ray crystal structure of beta secretase complexed with compound 7 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 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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2P8H
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![BU of 2p8h by Molmil](/molmil-images/mine/2p8h) | Crystal structure of human beta secretase complexed with inhibitor | Descriptor: | Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE | Authors: | Munshi, S. | Deposit date: | 2007-03-22 | Release date: | 2007-08-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1. Chemmedchem, 2, 2007
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2P4J
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![BU of 2p4j by Molmil](/molmil-images/mine/2p4j) | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | Descriptor: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | Authors: | Hong, L, Ghosh, A.K, Tang, J. | Deposit date: | 2007-03-12 | Release date: | 2007-07-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands. J.Med.Chem., 50, 2007
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2Q11
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![BU of 2q11 by Molmil](/molmil-images/mine/2q11) | Structure of BACE complexed to compound 1 | Descriptor: | 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE, Beta-secretase 1 | Authors: | Sharff, A.J. | Deposit date: | 2007-05-23 | Release date: | 2007-08-14 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead. J.Med.Chem., 50, 2007
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2Q15
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![BU of 2q15 by Molmil](/molmil-images/mine/2q15) | Structure of BACE complexed to compound 3a | Descriptor: | (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE, Beta-secretase 1 | Authors: | Sharff, A.J. | Deposit date: | 2007-05-23 | Release date: | 2007-08-14 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead. J.Med.Chem., 50, 2007
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2OAH
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![BU of 2oah by Molmil](/molmil-images/mine/2oah) | Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE | Authors: | Munshi, S. | Deposit date: | 2006-12-15 | Release date: | 2007-08-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation. Bioorg.Med.Chem.Lett., 17, 2007
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2OHL
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![BU of 2ohl by Molmil](/molmil-images/mine/2ohl) | |
2QP8
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![BU of 2qp8 by Molmil](/molmil-images/mine/2qp8) | Structure of BACE Bound to SCH734723 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-23 | Release date: | 2008-03-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2QU3
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![BU of 2qu3 by Molmil](/molmil-images/mine/2qu3) | BACE1 with Compound 2 | Descriptor: | Beta-secretase 1, N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide | Authors: | Chopra, R. | Deposit date: | 2007-08-03 | Release date: | 2008-08-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Thiophene substituted acylguanidines as BACE1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2QZW
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![BU of 2qzw by Molmil](/molmil-images/mine/2qzw) | |
2QK5
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![BU of 2qk5 by Molmil](/molmil-images/mine/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: | 2017-10-18 | 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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2QZL
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![BU of 2qzl by Molmil](/molmil-images/mine/2qzl) | Crystal Structure of human Beta Secretase complexed with IXS | Descriptor: | Beta-secretase 1, N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide | Authors: | Munshi, S. | Deposit date: | 2007-08-16 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | BACE-1 inhibition by a series of psi[CH2NH] reduced amide isosteres Bioorg.Med.Chem.Lett., 16, 2006
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2QMF
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![BU of 2qmf by Molmil](/molmil-images/mine/2qmf) | Structure of BACE Bound to SCH735310 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2QMD
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![BU of 2qmd by Molmil](/molmil-images/mine/2qmd) | Structure of BACE Bound to SCH722924 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-11 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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