4FM8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fm8 by Molmil](/molmil-images/mine/4fm8) | Crystal Structure of BACE with Compound 12a | Descriptor: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Vajdos, F.F, Varghese, A.H. | Deposit date: | 2012-06-15 | Release date: | 2012-10-03 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J.Med.Chem., 55, 2012
|
|
4APR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4apr by Molmil](/molmil-images/mine/4apr) | |
4FRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fri by Molmil](/molmil-images/mine/4fri) | Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | Descriptor: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
|
|
2OHQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
2OHT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
2Q11
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
4ER2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4er2 by Molmil](/molmil-images/mine/4er2) | The active site of aspartic proteinases | Descriptor: | ENDOTHIAPEPSIN, PEPSTATIN, SULFATE ION | Authors: | Bailey, D, Veerapandian, B, Cooper, J.B, Blundell, T.L. | Deposit date: | 1990-10-20 | Release date: | 1991-01-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The active site of aspartic proteinases FEBS Lett., 174, 1984
|
|
4EWO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ewo by Molmil](/molmil-images/mine/4ewo) | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | Deposit date: | 2012-04-27 | Release date: | 2012-10-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates. Bioorg.Med.Chem.Lett., 22, 2012
|
|
3ZOV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zov by Molmil](/molmil-images/mine/3zov) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | Descriptor: | 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | Deposit date: | 2013-02-25 | Release date: | 2013-05-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones Acta Crystallogr.,Sect.D, 69, 2013
|
|
2QZX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qzx by Molmil](/molmil-images/mine/2qzx) | Secreted aspartic proteinase (Sap) 5 from Candida albicans | Descriptor: | Candidapepsin-5, Pepstatin | Authors: | Lee, J.H, Ruge, E, Borelli, C, Maskos, K, Huber, R. | Deposit date: | 2007-08-17 | Release date: | 2008-07-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-ray structures of Sap1 and Sap5: Structural comparison of the secreted aspartic proteinases from Candida albicans. Proteins, 72, 2008
|
|
4GJ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gj5 by Molmil](/molmil-images/mine/4gj5) | Crystal structure of renin in complex with NVP-AMQ838 (compound 5) | Descriptor: | (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-03-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
|
|
2QU2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qu2 by Molmil](/molmil-images/mine/2qu2) | BACE1 with Compound 1 | Descriptor: | Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide | Authors: | Chopra, R. | Deposit date: | 2007-08-03 | Release date: | 2008-08-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Thiophene substituted acylguanidines as BACE1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
|
|
2QMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qmg by Molmil](/molmil-images/mine/2qmg) | Structure of BACE Bound to SCH745966 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-18 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor. Bioorg.Med.Chem.Lett., 18, 2008
|
|
2QZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qzk by Molmil](/molmil-images/mine/2qzk) | Crystal structure of human Beta Secretase complexed with I21 | Descriptor: | 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile, Beta-secretase 1 | Authors: | Munshi, S. | Deposit date: | 2007-08-16 | Release date: | 2008-04-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
|
|
4GJ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gj8 by Molmil](/molmil-images/mine/4gj8) | Crystal structure of renin in complex with PKF909-724 (compound 3) | Descriptor: | (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
|
|
4GJ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gj6 by Molmil](/molmil-images/mine/4gj6) | Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-03-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
|
|
4GJD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gjd by Molmil](/molmil-images/mine/4gjd) | Crystal structure of renin in complex with NVP-BGQ311 (compound 12) | Descriptor: | (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
|
|
2V00
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v00 by Molmil](/molmil-images/mine/2v00) | X-ray crystal structure of endothiapepsin complexed with compound 1 | Descriptor: | 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE, ACETATE ION, ENDOTHIAPEPSIN, ... | Authors: | Geschwindner, S, Olsson, L.L, Deinum, J, Albert, J.S, Edwards, P.D, De Beer, T, Folmer, R.H.A. | Deposit date: | 2007-05-03 | Release date: | 2007-12-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of a Novel Warhead Against Beta-Secretase Through Fragment-Based Lead Generation. J.Med.Chem., 50, 2007
|
|
2V12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v12 by Molmil](/molmil-images/mine/2v12) | Crystal Structure of Renin with Inhibitor 8 | Descriptor: | N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE, RENIN | Authors: | Rahuel, J, Rasetti, V, Maibaum, J, Rueger, H, Goschke, R, Cohen, N.C, Stutz, S, Cumin, F, Fuhrer, W, Wood, J.M, Grutter, M.G. | Deposit date: | 2007-05-21 | Release date: | 2007-07-03 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin Chem.Biol., 7, 2000
|
|
2VIE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vie by Molmil](/molmil-images/mine/2vie) | Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-11-30 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
|
|
2VJ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vj7 by Molmil](/molmil-images/mine/2vj7) | Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
|
|
3ZKX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zkx by Molmil](/molmil-images/mine/3zkx) | TERNARY BACE2 XAPERONE COMPLEX | Descriptor: | BETA-SECRETASE 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Kuglstatter, A, Banner, D.W, Benz, J, Bertschinger, J, Burger, D, Cuppuleri, S, Debulpaep, M, Gast, A, Grabulovski, D, Gsell, B, Hilpert, H, Huber, W, Kusznir, E, Laeremans, T, Matile, H, Rufer, A, Schlatter, D, Steyeart, J, Stihle, M, Thoma, R, Weber, M, Ruf, A. | Deposit date: | 2013-01-25 | Release date: | 2013-05-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones Acta Crystallogr.,Sect.D, 69, 2013
|
|
4H1E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h1e by Molmil](/molmil-images/mine/4h1e) | |
4H3J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h3j by Molmil](/molmil-images/mine/4h3j) | Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | Descriptor: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-10-17 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
|
|
2V16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v16 by Molmil](/molmil-images/mine/2v16) | Crystal Structure of Renin with Inhibitor 3 | Descriptor: | METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE, RENIN | Authors: | Rahuel, J, Rasetti, V, Maibaum, J, Rueger, H, Goschke, R, Cohen, N.C, Stutz, S, Cumin, F, Fuhrer, W, Wood, J.M, Grutter, M.G. | Deposit date: | 2007-05-22 | Release date: | 2008-07-08 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin Chem.Biol., 7, 2000
|
|