3NU0
 
 | | Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | | Descriptor: | (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid, Dihydrofolate reducatase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-06 | | Release date: | 2011-05-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors.
Bioorg.Med.Chem., 19, 2011
|
|
3IEJ
 | | Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements | | Descriptor: | 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol, Cathepsin S | | Authors: | Bembenek, S. | | Deposit date: | 2009-07-22 | | Release date: | 2009-10-06 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
2XYA
 | | Non-covalent inhibtors of rhinovirus 3C protease. | | Descriptor: | 2-PHENYLQUINOLIN-4-OL, PICORNAIN 3C | | Authors: | Petersen, J, Edman, K, Edfeldt, F, Johansson, C. | | Deposit date: | 2010-11-16 | | Release date: | 2011-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Non-Covalent Inhibitors of Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
5TOL
 | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-10-18 | | Release date: | 2016-11-23 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
3MI2
 | | Crystal structure of human orotidine-5'-monophosphate decarboxylase complexed with pyrazofurin monophosphate | | Descriptor: | (1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-O-phosphono-D-ribitol, Uridine 5'-monophosphate synthase | | Authors: | Liu, Y, To, T, Kotra, L.P, Pai, E.F. | | Deposit date: | 2010-04-09 | | Release date: | 2010-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural determinants for the inhibitory ligands of orotidine-5'-monophosphate decarboxylase.
Bioorg.Med.Chem., 18, 2010
|
|
2J4A
 | |
4EM7
 | | Crystal structure of a topoisomerase ATP inhibitor | | Descriptor: | 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid, DNA topoisomerase IV, B subunit | | Authors: | Boriack-Sjodin, P.A, Manchester, J. | | Deposit date: | 2012-04-11 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
3I0R
 | | crystal structure of HIV reverse transcriptase in complex with inhibitor 3 | | Descriptor: | Reverse transcriptase/ribonuclease H, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate, p51 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2009-06-25 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3K9X
 | | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | | Descriptor: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | | Authors: | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | | Deposit date: | 2009-10-16 | | Release date: | 2009-12-15 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3I0S
 | | crystal structure of HIV reverse transcriptase in complex with inhibitor 7 | | Descriptor: | Reverse transcriptase/ribonuclease H, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate, p51 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2009-06-25 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
2HB3
 | | Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579 | | Descriptor: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2006-06-13 | | Release date: | 2006-08-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance.
J.Med.Chem., 49, 2006
|
|
2JK7
 | | XIAP BIR3 bound to a Smac Mimetic | | Descriptor: | (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE, BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, ZINC ION | | Authors: | Saito, N.G, Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2008-08-21 | | Release date: | 2008-11-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structure-Based Design, Synthesis, Evaluation, and Crystallographic Studies of Conformationally Constrained Smac Mimetics as Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (Xiap).
J.Med.Chem., 51, 2008
|
|
4CPE
 | | Wild-type streptavidin in complex with love-hate ligand 1 (LH1) | | Descriptor: | (3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N-{2-[(2,6- diphenylphenyl)formamido]ethyl}pentanamide, STREPTAVIDIN | | Authors: | Fairhead, M, Shen, D, Chan, L.K.M, Lowe, E.D, Donohoe, T.J, Howarth, M. | | Deposit date: | 2014-02-06 | | Release date: | 2014-08-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Love-Hate Ligands for High Resolution Analysis of Strain in Ultra-Stable Protein/Small Molecule Interaction.
Bioorg.Med.Chem., 22, 2014
|
|
2YLY
 | | Sulfonamides as selective Estrogen Receptor beta Agonists. | | Descriptor: | ESTROGEN RECEPTOR BETA, N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide, SULFATE ION | | Authors: | Roberts, L.R, Armour, D, Barker, C, Bazin, R, Bess, K, Brown, A, Favor, D, Ellis, D, MacKenny, M, Pullen, N, Stennett, A, Strand, L, Styles, M, Phillips, C. | | Deposit date: | 2011-06-06 | | Release date: | 2012-06-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Sulfonamides as Selective Oestrogen Receptor Beta Agonists.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
4DIJ
 | |
2GX4
 | | Crystal structure of SARS coronavirus 3CL protease inhibitor complex | | Descriptor: | 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Hsu, M.F, Wang, A.H.-J. | | Deposit date: | 2006-05-08 | | Release date: | 2007-05-08 | | Last modified: | 2020-04-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Synthesis, crystal structure, structure-activity relationships, and antiviral activity of a potent SARS coronavirus 3CL protease inhibitor.
J.Med.Chem., 49, 2006
|
|
2H3E
 | | Structure of wild-type E. coli Aspartate Transcarbamoylase in the presence of N-phosphonacetyl-L-isoasparagine at 2.3A resolution | | Descriptor: | (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID, Aspartate carbamoyltransferase catalytic chain, Aspartate carbamoyltransferase regulatory chain, ... | | Authors: | Eldo, J, Cardia, J.P, O'Day, E.M, Xia, J, Tsuruta, H, Kantrowitz, E.R. | | Deposit date: | 2006-05-22 | | Release date: | 2006-10-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | N-Phosphonacetyl-l-isoasparagine a Potent and Specific Inhibitor of Escherichia coli Aspartate Transcarbamoylase.
J.Med.Chem., 49, 2006
|
|
4EMV
 | | Crystal structure of a topoisomerase ATP inhibitor | | Descriptor: | 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid, DNA topoisomerase IV, B subunit | | Authors: | Boriack-Sjodin, P.A, Manchester, J, Hull, K. | | Deposit date: | 2012-04-12 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
3H0S
 | |
3KE1
 | |
3KN2
 | | HCV NS3 Protease Domain with ketoamide inhibitor | | Descriptor: | (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, HCV NS3 Protease Domain, Peptide KK-NS4A-KK, ... | | Authors: | Nair, L.G, Sannigrahi, M, Pinto, P, Bogen, S, Chen, K.X, Njoroge, G, Prongay, A. | | Deposit date: | 2009-11-11 | | Release date: | 2010-01-19 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | P4 capped amides and lactams as HCV NS3 protease inhibitors with improved potency and DMPK profile.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3NTZ
 | | Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | | Descriptor: | Dihydrofolate reductase, N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-06 | | Release date: | 2011-05-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors.
Bioorg.Med.Chem., 19, 2011
|
|
3KWB
 | | Structure of CatK covalently bound to a dioxo-triazine inhibitor | | Descriptor: | 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Cathepsin K | | Authors: | Uitdehaag, J.C.M, van Zeeland, M. | | Deposit date: | 2009-12-01 | | Release date: | 2010-04-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Dioxo-triazines as a novel series of cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3KQE
 | | Factor xa in complex with the inhibitor 3-methyl-1-(3-(5- oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'- (pyrrolidin-1-ylmethyl)biphenyl-4-yl)-5,6-dihydro-1h- pyrazolo[3,4-c]pyridin-7(4h)-one | | Descriptor: | 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | | Authors: | Sheriff, S. | | Deposit date: | 2009-11-17 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Phenyltriazolinones as potent factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3KQC
 | | Factor xa in complex with the inhibitor 6-(2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6- dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one | | Descriptor: | 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE, SODIUM ION, factor Xa heavy chain, ... | | Authors: | Sheriff, S. | | Deposit date: | 2009-11-17 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Phenyltriazolinones as potent factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
