4B77
 
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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3U8W
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor | | Descriptor: | 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Mohr, C, Jordan, S. | | Deposit date: | 2011-10-17 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of triazolopyridazinones as potent p38alpha inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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2I40
 | | Cdk2/Cyclin A complexed with a thiophene carboxamide inhibitor | | Descriptor: | 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE, Cell division protein kinase 2, Cyclin-A2 | | Authors: | Shewchuk, L.M. | | Deposit date: | 2006-08-21 | | Release date: | 2006-10-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-epsilon kinase
Bioorg.Med.Chem.Lett., 16, 2006
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1NM6
 | | thrombin in complex with selective macrocyclic inhibitor at 1.8A | | Descriptor: | (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE, Hirudin, thrombin | | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | | Deposit date: | 2003-01-09 | | Release date: | 2003-09-02 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
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1NT1
 | | thrombin in complex with selective macrocyclic inhibitor | | Descriptor: | (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, Hirudin, thrombin | | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | | Deposit date: | 2003-01-28 | | Release date: | 2003-09-02 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
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2C57
 | | H.pylori type II dehydroquinase in complex with FA1 | | Descriptor: | 2,3 -ANHYDRO-QUINIC ACID, 3-DEHYDROQUINATE DEHYDRATASE | | Authors: | Robinson, D.A, Lapthorn, A.J. | | Deposit date: | 2005-10-26 | | Release date: | 2006-02-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structures of Helicobacter Pylori Type II Dehydroquinase Inhibitor Complexes: New Directions for Inhibitor Design.
J.Med.Chem., 49, 2006
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6WQ1
 | | Eukaryotic LanCL2 protein | | Descriptor: | LanC-like protein 2, ZINC ION | | Authors: | Nair, S.K, Garg, N. | | Deposit date: | 2020-04-28 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.295 Å) | | Cite: | LanCLs add glutathione to dehydroamino acids generated at phosphorylated sites in the proteome.
Cell, 184, 2021
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2R9X
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | Descriptor: | 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | Authors: | Babaoglu, K, Shoichet, B.K. | | Deposit date: | 2007-09-13 | | Release date: | 2008-04-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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2C4W
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2R9W
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | Descriptor: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Babaoglu, K, Shoichet, B.K. | | Deposit date: | 2007-09-13 | | Release date: | 2008-04-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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4HHY
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | Descriptor: | (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ... | | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-10-10 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3637 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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4HHZ
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | Descriptor: | N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-10-10 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7199 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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5YQX
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Xue, X, Zhang, Y, Wang, C, Song, M. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
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2IRW
 | | Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor | | Descriptor: | (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Longenecker, K.L, Patel, J.R, Russell, J, Qin, W. | | Deposit date: | 2006-10-16 | | Release date: | 2007-01-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of adamantane ethers as inhibitors of 11beta-HSD-1: Synthesis and biological evaluation.
Bioorg.Med.Chem.Lett., 17, 2007
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4HWS
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4QIA
 | | Crystal structure of human insulin degrading enzyme (ide) in complex with inhibitor N-benzyl-N-(carboxymethyl)glycyl-L-histidine | | Descriptor: | Insulin-degrading enzyme, N-benzyl-N-(carboxymethyl)glycyl-L-histidine, ZINC ION | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | | Deposit date: | 2014-05-30 | | Release date: | 2015-05-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme.
Eur.J.Med.Chem., 90, 2015
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4HWW
 | | Crystal structure of human Arginase-1 complexed with inhibitor 9 | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-09 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.298 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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4HWP
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2IW9
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, MAGNESIUM ION, ... | | Authors: | Pratt, D.J, Bentley, J, Jewsbury, P, Boyle, F.T, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2006-06-27 | | Release date: | 2006-09-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity.
J.Med.Chem., 49, 2006
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2IW8
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A F82H-L83V-H84D MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, MONOTHIOGLYCEROL, ... | | Authors: | Pratt, D.J, Bentley, J, Jewsbury, P, Boyle, F.T, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2006-06-27 | | Release date: | 2006-09-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity.
J.Med.Chem., 49, 2006
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2IW6
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, MAGNESIUM ION, ... | | Authors: | Pratt, D.J, Bentley, J, Jewsbury, P, Boyle, F.T, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2006-06-26 | | Release date: | 2006-09-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity.
J.Med.Chem., 49, 2006
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3ZDG
 | | Crystal Structure of Ls-AChBP complexed with carbamoylcholine analogue 3-(dimethylamino)butyl dimethylcarbamate (DMABC) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(dimethylamino)butyl dimethylcarbamate, ACETYLCHOLINE BINDING PROTEIN, ... | | Authors: | Ussing, C.A, Hansen, C.P, Petersen, J.G, Jensen, A.A, Rohde, L.A.H, Ahring, P.K, Nielsen, E.O, Kastrup, J.S, Gajhede, M, Frolund, B, Balle, T. | | Deposit date: | 2012-11-26 | | Release date: | 2013-02-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Synthesis, Pharmacology, and Biostructural Characterization of Novel Alpha(4)Beta(2) Nicotinic Acetylcholine Receptor Agonists.
J.Med.Chem., 56, 2013
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4HXQ
 | | Crystal structure of human Arginase-1 complexed with inhibitor 14 | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-12 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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4K18
 | | Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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4K0Y
 | | Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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