3NSH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nsh by Molmil](/molmil-images/mine/3nsh) | BACE-1 in complex with ELN475957 | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | Deposit date: | 2010-07-01 | Release date: | 2010-09-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3OY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3oy1 by Molmil](/molmil-images/mine/3oy1) | Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | Descriptor: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Mitogen-activated protein kinase 10 | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Truong, A, Neitz, J, Hom, R.K, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Quincy, D, Pan, H, Yao, N. | Deposit date: | 2010-09-22 | Release date: | 2011-08-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3PTG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ptg by Molmil](/molmil-images/mine/3ptg) | Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 10, N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | Authors: | Bowers, S, Truong, A.P, Neitz, J, Neitzel, M, Probst, G.D, Hom, R.K, Konradi, A.W, Sham, H.L, Toth, G, Pan, H, Yao, N, Artis, D.R, Brigham, E.F, Quinn, K.P, Sauer, J, Powell, K, Ruslim, L, Bard, F, Yednock, T.A, Griswold-Prenner, I. | Deposit date: | 2010-12-02 | Release date: | 2011-03-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3OXI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3oxi by Molmil](/molmil-images/mine/3oxi) | Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases | Descriptor: | Mitogen-activated protein kinase 10, Mitogen-activated protein kinase 8 interacting protein 1, methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate | Authors: | Hom, R.K, Bowers, S, Sealy, J, Truong, A, Probst, G.D, Neitzel, M, Neitz, J, Fang, L, Brogley, L, Wu, J, Konradi, A.W, Sham, H, Toth, G, Pan, H, Yao, N, Artis, D.R. | Deposit date: | 2010-09-21 | Release date: | 2011-05-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg.Med.Chem.Lett., 20, 2010
|
|
2OBQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2obq by Molmil](/molmil-images/mine/2obq) | Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization | Descriptor: | Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OC1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc1 by Molmil](/molmil-images/mine/2oc1) | Structure of the HCV NS3/4A Protease Inhibitor CVS4819 | Descriptor: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OC0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc0 by Molmil](/molmil-images/mine/2oc0) | Structure of NS3 complexed with a ketoamide inhibitor SCh491762 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OC8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc8 by Molmil](/molmil-images/mine/2oc8) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2obo by Molmil](/molmil-images/mine/2obo) | Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2OC7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc7 by Molmil](/molmil-images/mine/2oc7) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
2A4G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2a4g by Molmil](/molmil-images/mine/2a4g) | Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound | Descriptor: | ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ... | Authors: | Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K. | Deposit date: | 2005-06-28 | Release date: | 2006-07-04 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency. Bioorg.Med.Chem.Lett., 15, 2005
|
|
1XRJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1xrj by Molmil](/molmil-images/mine/1xrj) | Rapid structure determination of human uridine-cytidine kinase 2 using a conventional laboratory X-ray source and a single samarium derivative | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CYTIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, ... | Authors: | Appleby, T.C, Larson, G, Wu, J.Z, Cheney, I.W, Hong, Z, Yao, N. | Deposit date: | 2004-10-14 | Release date: | 2005-03-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of human uridine-cytidine kinase 2 determined by SIRAS using a rotating-anode X-ray generator and a single samarium derivative. Acta Crystallogr.,Sect.D, 61, 2005
|
|
2O8M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2o8m by Molmil](/molmil-images/mine/2o8m) | Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease | Descriptor: | Protease, SODIUM ION, ZINC ION | Authors: | Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N. | Deposit date: | 2006-12-12 | Release date: | 2007-10-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization J.Med.Chem., 50, 2007
|
|
4I12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i12 by Molmil](/molmil-images/mine/4i12) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | Descriptor: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4I1C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i1c by Molmil](/molmil-images/mine/4i1c) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | Descriptor: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-20 | Release date: | 2013-03-06 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4I0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i0z by Molmil](/molmil-images/mine/4i0z) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | Descriptor: | 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE, 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4I10
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i10 by Molmil](/molmil-images/mine/4i10) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | Descriptor: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4I1H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i1h by Molmil](/molmil-images/mine/4i1h) | Structure of Parkin E3 ligase | Descriptor: | E3 ubiquitin-protein ligase parkin, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-20 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases. Nat Commun, 4, 2013
|
|
4I1F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i1f by Molmil](/molmil-images/mine/4i1f) | Structure of Parkin-S223P E3 ligase | Descriptor: | BARIUM ION, E3 ubiquitin-protein ligase parkin, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-20 | Release date: | 2013-06-19 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases. Nat Commun, 4, 2013
|
|
2IJN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ijn by Molmil](/molmil-images/mine/2ijn) | Isothiazoles as active-site inhibitors of HCV NS5B polymerase | Descriptor: | (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE, RNA polymerase NS5B | Authors: | Yan, S, Yao, N. | Deposit date: | 2006-09-29 | Release date: | 2006-11-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Isothiazoles as active-site inhibitors of HCV NS5B polymerase Bioorg.Med.Chem.Lett., 17, 2007
|
|
3RTP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rtp by Molmil](/molmil-images/mine/3rtp) | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | Deposit date: | 2011-05-03 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration. Bioorg.Med.Chem.Lett., 21, 2011
|
|
1TP7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tp7 by Molmil](/molmil-images/mine/1tp7) | Crystal Structure of the RNA-dependent RNA Polymerase from Human Rhinovirus 16 | Descriptor: | 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, Genome polyprotein, SULFATE ION | Authors: | Appleby, T.C, Luecke, H, Shim, J.H, Wu, J.Z, Cheney, I.W, Zhong, W, Vogeley, L, Hong, Z, Yao, N. | Deposit date: | 2004-06-15 | Release date: | 2005-06-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of complete rhinovirus RNA polymerase suggests front loading of protein primer. J.Virol., 79, 2005
|
|
4I11
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i11 by Molmil](/molmil-images/mine/4i11) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | Descriptor: | Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION | Authors: | Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4I5M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i5m by Molmil](/molmil-images/mine/4i5m) | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | Deposit date: | 2012-11-28 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain. Chemmedchem, 8, 2013
|
|
4IFL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ifl by Molmil](/molmil-images/mine/4ifl) | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | Descriptor: | Nrf2 peptide, kelch-like ECH-associated protein 1 | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | Deposit date: | 2012-12-14 | Release date: | 2013-12-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Acta Crystallogr.,Sect.D
|
|