4I0G
| Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | Descriptor: | 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION | Authors: | Yao, N, Brecht, E. | Deposit date: | 2012-11-16 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4ZJW
| RORgamma in complex with inverse agonist 16 | Descriptor: | 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma | Authors: | Marcotte, D.J. | Deposit date: | 2015-04-29 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
|
|
4ZJR
| RORgamma in complex with inverse agonist 48 | Descriptor: | 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma | Authors: | Marcotte, D.J. | Deposit date: | 2015-04-29 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
|
|
5OD7
| Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | Deposit date: | 2017-07-04 | Release date: | 2018-11-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J.Med.Chem., 61, 2018
|
|
5VBQ
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | Descriptor: | 1,2-ETHANEDIOL, 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, Bromodomain testis-specific protein, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
4O1G
| MTB adenosine kinase in complex with gamma-Thio-ATP | Descriptor: | Adenosine kinase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SODIUM ION | Authors: | Dostal, J, Brynda, J, Hocek, M, Pichova, I. | Deposit date: | 2013-12-15 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
|
|
4JPS
| Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A. | Deposit date: | 2013-03-19 | Release date: | 2014-04-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation. Bioorg.Med.Chem.Lett., 23, 2013
|
|
6QX1
| 2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA. | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
|
|
5VBR
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib | Descriptor: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, CHLORIDE ION, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
6BVW
| SFTI-HFRW-3 | Descriptor: | Trypsin inhibitor 1 HFRW-3 | Authors: | Schroeder, C.I. | Deposit date: | 2017-12-14 | Release date: | 2018-12-19 | Last modified: | 2023-11-15 | Method: | SOLUTION NMR | Cite: | Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1. J.Med.Chem., 61, 2018
|
|
6BVX
| SFTI-HFRW-2 | Descriptor: | Trypsin inhibitor 1 HFRW-2 | Authors: | Schroeder, C.I. | Deposit date: | 2017-12-14 | Release date: | 2018-12-19 | Last modified: | 2023-11-15 | Method: | SOLUTION NMR | Cite: | Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1. J.Med.Chem., 61, 2018
|
|
3MVH
| Crystal structure of Akt-1-inhibitor complexes | Descriptor: | GSK3-beta peptide, MANGANESE (II) ION, N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide, ... | Authors: | Pandit, J. | Deposit date: | 2010-05-04 | Release date: | 2010-06-02 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
|
|
3P2B
| Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol | Descriptor: | 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Knapp, M.S, Elling, R.A, Ornelas, E. | Deposit date: | 2010-10-01 | Release date: | 2011-08-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Identification and structure-activity relationship of 2-morpholino 6-(3-hydroxyphenyl) pyrimidines, a class of potent and selective PI3 kinase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
2WZZ
| |
2OPR
| Crystal Structure of K101E Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
|
|
3MV5
| Crystal structure of Akt-1-inhibitor complexes | Descriptor: | (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, GSK3-beta peptide, MANGANESE (II) ION, ... | Authors: | Pandit, J. | Deposit date: | 2010-05-03 | Release date: | 2010-06-02 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
|
|
2OPQ
| Crystal Structure of L100I Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
|
|
2WZX
| |
1G2K
| HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 | Descriptor: | 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE, PROTEASE RETROPEPSIN | Authors: | Lindberg, J, Unge, T. | Deposit date: | 2000-10-20 | Release date: | 2001-06-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors. J.Med.Chem., 44, 2001
|
|
4PVV
| Micobacterial Adenosine Kinase in complex with inhibitor | Descriptor: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase | Authors: | Pichova, I, Hocek, M, Dostal, J, Rezacova, P. | Deposit date: | 2014-03-18 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
|
|
2OPP
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with GW420867X. | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Chan, S.J.H, Kleim, J, Stammers, D.K. | Deposit date: | 2007-01-30 | Release date: | 2007-05-22 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases. J.Med.Chem., 50, 2007
|
|
3IW4
| Crystal structure of PKC alpha in complex with NVP-AEB071 | Descriptor: | 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione, Protein kinase C alpha type | Authors: | Stark, W, Rummel, G, Strauss, A, Cowan-Jacob, S.W. | Deposit date: | 2009-09-02 | Release date: | 2009-11-03 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes J.Med.Chem., 52, 2009
|
|
2FME
| Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide | Descriptor: | (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Sheriff, S. | Deposit date: | 2006-01-09 | Release date: | 2006-04-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series Bioorg.Med.Chem.Lett., 16, 2006
|
|
4BKL
| Crystal structure of the arthritogenic antibody M2139 (Fab fragment) in complex with the triple-helical J1 peptide | Descriptor: | J1 EPITOPE, M2139 FAB FRAGMENT HEAVY CHAIN, M2139 FAB FRAGMENT LIGHT CHAIN | Authors: | Raposo, B, Dobritzsch, D, Ge, C, Ekman, D, Lindh, I, Foerster, M, Uysal, H, Schneider, G, Holmdahl, R. | Deposit date: | 2013-04-26 | Release date: | 2014-02-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Epitope-Specific Antibody Response is Controlled by Immunoglobulin Vh Polymorphisms. J.Exp.Med., 211, 2014
|
|
4IWZ
| structure of hCAII in complex with an acetazolamide derivative | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biswas, S, McKenna, R. | Deposit date: | 2013-01-24 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.598 Å) | Cite: | Effect of incorporating a thiophene tail in the scaffold of acetazolamide on the inhibition of human carbonic anhydrase isoforms I, II, IX and XII. Bioorg.Med.Chem.Lett., 23, 2013
|
|