PDB: 1565 resultsInfo pagesStatus searchChemie searchBIRD

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2G1R	Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE, Renin Authors: Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. Deposit date: 2006-02-14 Release date: 2006-06-13 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.42 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
2G1S	Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Descriptor: (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin Authors: Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. Deposit date: 2006-02-14 Release date: 2006-06-13 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
4TRW	Structure of BACE1 complex with a syn-HEA-type inhibitor Descriptor: Beta-secretase 1, L-alpha-glutamyl-L-isoleucyl-N-[(2R,3S)-1-{[(1S)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide Authors: Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. Deposit date: 2014-06-18 Release date: 2015-07-01 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.85 Å) Cite: Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors Bioorg.Med.Chem., 23, 2015
2G94	Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. Descriptor: Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE Authors: Hong, L, Ghosh, A, Tang, J. Deposit date: 2006-03-05 Release date: 2006-04-25 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors. J.Am.Chem.Soc., 128, 2006
4R92	BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide Authors: Orth, P, Strickland, C, Caldwell, J.P. Deposit date: 2014-09-03 Release date: 2014-11-05 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.71 Å) Cite: Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
4OBZ	Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide Descriptor: 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. Deposit date: 2014-01-08 Release date: 2014-08-13 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Structure-based optimization of non-peptidic Cathepsin D inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
2F3E	Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor Descriptor: Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER Authors: Rondeau, J.-M. Deposit date: 2005-11-21 Release date: 2006-09-05 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2.11 Å) Cite: Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J.Med.Chem., 49, 2006
2G22	Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE, Renin Authors: Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. Deposit date: 2006-02-15 Release date: 2006-06-13 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
4RRS	8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors Descriptor: (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION Authors: Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. Deposit date: 2014-11-06 Release date: 2014-12-03 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.8 Å) Cite: 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
4RYC	RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide, DIMETHYL SULFOXIDE, ... Authors: Ostermann, N. Deposit date: 2014-12-15 Release date: 2015-03-25 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.45 Å) Cite: trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker. Bioorg.Med.Chem.Lett., 25, 2015
4RZ1	RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR Descriptor: (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... Authors: Ostermann, N. Deposit date: 2014-12-18 Release date: 2015-03-25 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.6 Å) Cite: trans-3,4-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part II: Prime site exploration using an oxygen linker. Bioorg.Med.Chem.Lett., 25, 2015
4RCE	Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 Descriptor: (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, IODIDE ION Authors: Whittington, D.A, Long, A.M. Deposit date: 2014-09-15 Release date: 2014-12-24 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors. J.Med.Chem., 57, 2014
4TRZ	Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor Descriptor: 2-thiophenyl HEA-type inhibitor, Beta-secretase 1 Authors: Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. Deposit date: 2014-06-18 Release date: 2015-07-01 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (3.25 Å) Cite: Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors Bioorg.Med.Chem., 23, 2015
2G1O	Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE, Renin Authors: Holsworth, D.D, Zhanga, E. Deposit date: 2006-02-14 Release date: 2006-06-13 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
2G26	Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Descriptor: (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID, Renin Authors: Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. Deposit date: 2006-02-15 Release date: 2006-06-13 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
4RYG	RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, ... Authors: Ostermann, N. Deposit date: 2014-12-15 Release date: 2015-03-25 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.65 Å) Cite: trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker. Bioorg.Med.Chem.Lett., 25, 2015
2G27	Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Descriptor: METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE, Renin Authors: Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. Deposit date: 2006-02-15 Release date: 2006-06-13 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
4RLD	Crystal structure of kkf mutant of bla G 2 protein Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aspartic protease Bla g 2, ZINC ION Authors: Li, M, Gustchina, A, Pomes, A, Wlodawer, A. Deposit date: 2014-10-16 Release date: 2015-10-21 Last modified: 2024-11-27 Method: X-RAY DIFFRACTION (2.9 Å) Cite: to be determined To be Published
2FS4	Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring Descriptor: (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin Authors: Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S. Deposit date: 2006-01-20 Release date: 2006-06-13 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
4RRO	8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors Descriptor: (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION Authors: Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. Deposit date: 2014-11-06 Release date: 2014-12-03 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.8 Å) Cite: 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
4TRY	Structure of BACE1 complex with a HEA-type inhibitor Descriptor: Beta-secretase 1, GLU-ILE-TIH-THC-NVA Authors: Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. Deposit date: 2014-06-18 Release date: 2015-07-29 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.75 Å) Cite: Structure of BACE1 complex with an anti-HMC-type inhibitor to be published
2G1N	Ketopiperazine-based renin inhibitors: Optimization of the "C" ring Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE, Renin Authors: Holsworth, D.D. Deposit date: 2006-02-14 Release date: 2006-06-13 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Ketopiperazine-based renin inhibitors: Optimization of the "C" ring BIOORG.MED.CHEM.LETT., 16, 2006
2G21	Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Descriptor: 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM, Renin Authors: Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. Deposit date: 2006-02-15 Release date: 2006-06-13 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
4PEP	THE MOLECULAR AND CRYSTAL STRUCTURES OF MONOCLINIC PORCINE PEPSIN REFINED AT 1.8 ANGSTROMS RESOLUTION Descriptor: PEPSIN Authors: Andreeva, N, Fedorov, A.A, Sielecki, A, James, M. Deposit date: 1989-12-18 Release date: 1990-04-15 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Molecular and crystal structures of monoclinic porcine pepsin refined at 1.8 A resolution. J.Mol.Biol., 214, 1990
2G24	Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Descriptor: 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin Authors: Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. Deposit date: 2006-02-15 Release date: 2006-06-13 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring BIOORG.MED.CHEM.LETT., 16, 2006

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