3KSQ
 
 | | Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors | | Descriptor: | FARNESYL DIPHOSPHATE, Farnesyltransferase, CAAX box, ... | | Authors: | Zhu, H.Y, Cooper, A.B, Njoroge, G, Kirschmeier, P, Strickland, C, Hruza, A, Girijavallabhan, V.M. | | Deposit date: | 2009-11-23 | | Release date: | 2010-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of C-imidazole azaheptapyridine FPT inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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2F9U
 | | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane | | Descriptor: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ... | | Authors: | Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J. | | Deposit date: | 2005-12-06 | | Release date: | 2006-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006
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2F9V
 | | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines | | Descriptor: | (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID, NS3 protease/helicase, ZINC ION, ... | | Authors: | Bogen, S.L, Ruan, S, Liu, R, Agrawal, S, Pichardo, J, Prongay, A, Baroudy, B, Saksena, A, Girijavallabhan, V, Njoroge, F.G. | | Deposit date: | 2005-12-06 | | Release date: | 2007-01-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Bioorg.Med.Chem.Lett., 16, 2006
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3KME
 | | Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor | | Descriptor: | (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2009-11-10 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
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3KMC
 | | Crystal structure of catalytic domain of TACE with tartrate-based inhibitor | | Descriptor: | (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ... | | Authors: | Orth, P. | | Deposit date: | 2009-11-10 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
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3L0V
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3L0T
 | | Crystal structure of catalytic domain of TACE with hydantoin inhibitor | | Descriptor: | Disintegrin and metalloproteinase domain-containing protein 17, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2009-12-10 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery and SAR of hydantoin TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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1O5M
 | | Structure of FPT bound to the inhibitor SCH66336 | | Descriptor: | 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE, FARNESYL DIPHOSPHATE, Protein farnesyltransferase alpha subunit, ... | | Authors: | Strickland, C.L, Weber, P.C, Ganguly, A.K. | | Deposit date: | 2003-09-26 | | Release date: | 2003-10-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tricyclic Farnesyl Protein Transferase Inhibitors: Crystallographic and Calorimetric Studies of Structure-Activity Relationships
J.Med.Chem., 42, 1999
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3LGP
 | | Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor | | Descriptor: | (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide, Disintegrin and metalloproteinase domain-containing protein 17, ZINC ION | | Authors: | Orth, P. | | Deposit date: | 2010-01-21 | | Release date: | 2010-07-28 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and activity relationships of tartrate-based TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3LOX
 | | HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound | | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | | Authors: | Prongay, A.J. | | Deposit date: | 2010-02-04 | | Release date: | 2011-02-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor.
Bioorg.Med.Chem.Lett., 20, 2010
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3O64
 | | Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides | | Descriptor: | (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide, CALCIUM ION, ISOPROPYL ALCOHOL, ... | | Authors: | Orth, P. | | Deposit date: | 2010-07-28 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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