4O05
 
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | Descriptor: | 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
|
|
3SJF
 | | X-ray structure of human glutamate carboxypeptidase II in complex with a urea-based inhibitor (A25) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | | Deposit date: | 2011-06-21 | | Release date: | 2011-10-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
J.Med.Chem., 54, 2011
|
|
3GEP
 | |
3GGJ
 | |
4N85
 | |
4DED
 | | Aurora A in complex with YL1-038-21 | | Descriptor: | 1,2-ETHANEDIOL, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-01-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
|
|
4N86
 | | Crystal structure of human transthyretin complexed with glabridin | | Descriptor: | 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol, CALCIUM ION, Transthyretin | | Authors: | Yokoyama, T, Kosaka, Y, Mizuguchi, M. | | Deposit date: | 2013-10-17 | | Release date: | 2014-02-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Crystal structures of human transthyretin complexed with glabridin
J.Med.Chem., 57, 2014
|
|
2VH6
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN | | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Chung, C.W, Convery, M.A, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A.N, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E. | | Deposit date: | 2007-11-19 | | Release date: | 2008-12-16 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4C7J
 | | 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor | | Descriptor: | 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. | | Deposit date: | 2013-09-23 | | Release date: | 2014-09-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
|
|
4A4Q
 | | Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors | | Descriptor: | PROTEASE, methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B, Unge, J, Larhed, M. | | Deposit date: | 2011-10-19 | | Release date: | 2012-11-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
|
|
4A6C
 | | Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors | | Descriptor: | METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN | | Authors: | Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M. | | Deposit date: | 2011-11-01 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
|
|
4A95
 | | Plasmodium vivax N-myristoyltransferase with quinoline inhibitor | | Descriptor: | 2-oxopentadecyl-CoA, 3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE, CHLORIDE ION, ... | | Authors: | Goncalves, V, Brannigan, J.A, Whalley, D, Ansell, K.H, Saxty, B, Holder, A.A, Wilkinson, A.J, Tate, E.W, Leatherbarrow, R.J. | | Deposit date: | 2011-11-24 | | Release date: | 2012-06-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Plasmodium Vivax N-Myristoyltransferase Inhibitors: Screening, Synthesis, and Structural Characterization of Their Binding Mode.
J.Med.Chem., 55, 2012
|
|
4A6B
 | | Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors | | Descriptor: | METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN | | Authors: | Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M. | | Deposit date: | 2011-11-01 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
|
|
2HAI
 | |
4O09
 | | Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease | | Descriptor: | 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
|
|
2X5L
 | | X-RAY STRUCTURE OF THE SUBSTRATE-FREE MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125, ALTERNATIVE CRYSTAL FORM | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 125 | | Authors: | Ouellet, H, Kells, P.M, Ortiz de Montellano, P.R, Podust, L.M. | | Deposit date: | 2010-02-10 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Reverse Type I Inhibitor of Mycobacteriumtuberculosis Cyp125A1.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
3OEU
 | | Structure of yeast 20S open-gate proteasome with Compound 24 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide, ... | | Authors: | Sintchak, M.D. | | Deposit date: | 2010-08-13 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Optimization of a series of dipeptides with a P3 threonine residue as non-covalent inhibitors of the chymotrypsin-like activity of the human 20S proteasome.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2WYJ
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2HWR
 | | Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists | | Descriptor: | 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Peng, Y.H, Lu, I.L, Mahindroo, N, Lin, C.H, Hsieh, H.P, Wu, S.Y. | | Deposit date: | 2006-08-01 | | Release date: | 2007-08-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists
J.Med.Chem., 49, 2006
|
|
2HWQ
 | | Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists | | Descriptor: | Peroxisome proliferator-activated receptor gamma, [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID | | Authors: | Peng, Y.H, Lu, I.L, Mahindroo, N, Lin, C.H, Hsieh, H.P, Wu, S.Y. | | Deposit date: | 2006-08-01 | | Release date: | 2007-08-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists
J.Med.Chem., 49, 2006
|
|
6QN5
 | |
3SJX
 | | X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-methionine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | | Deposit date: | 2011-06-22 | | Release date: | 2011-10-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
J.Med.Chem., 54, 2011
|
|
4B14
 | | Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor (compound 26) | | Descriptor: | 2-oxopentadecyl-CoA, 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate, CHLORIDE ION, ... | | Authors: | Yu, Z, Brannigan, J.A, Moss, D.K, Brzozowski, A.M, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | Deposit date: | 2012-07-06 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, a Promising Target for Anti-Malarial Drug Discovery.
J.Med.Chem., 55, 2012
|
|
1VSN
 | |
2UWL
 | | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa | | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE, COAGULATION FACTOR X | | Authors: | Young, R.J, Brown, D, Burns-Kurtis, C.L, Chan, C, Convery, M.A, Hubbard, J.A, Kelly, H.A, Pateman, A.J, Patikis, A, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Zhou, P. | | Deposit date: | 2007-03-22 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
