3PHE
 
 | | HCV NS5B with a bound quinolone inhibitor | | Descriptor: | 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate, HCV encoded nonstructural 5B protein | | Authors: | Somoza, J.R, To, N, Lehoux, I. | | Deposit date: | 2010-11-03 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Quinolones as HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4YHF
 | | Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor | | Descriptor: | (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Paavilainen, V.O, McFarland, J.M, Taunton, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-05-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Prolonged and tunable residence time using reversible covalent kinase inhibitors.
Nat.Chem.Biol., 11, 2015
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4MK7
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4MK8
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 4 (N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide) | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide, ... | | Authors: | Harris, S.F, Wong, A. | | Deposit date: | 2013-09-04 | | Release date: | 2013-10-09 | | Last modified: | 2014-01-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
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4MKB
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4MK9
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide) | | Descriptor: | GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Harris, S.F, Wong, A. | | Deposit date: | 2013-09-04 | | Release date: | 2013-10-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
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4MIB
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide) | | Descriptor: | DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Harris, S.F, Villasenor, A.G. | | Deposit date: | 2013-08-30 | | Release date: | 2014-05-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
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4MIA
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide) | | Descriptor: | N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION | | Authors: | Harris, S.F, Villasenor, A.G. | | Deposit date: | 2013-08-30 | | Release date: | 2014-05-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
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4MKA
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 13 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide) | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide, ... | | Authors: | Harris, S.F, Wong, A. | | Deposit date: | 2013-09-04 | | Release date: | 2013-10-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
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3UDL
 | | 3-heterocyclyl quinolone bound to HCV NS5B | | Descriptor: | 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one, HCV NS5B polymerase | | Authors: | Somoza, J.R. | | Deposit date: | 2011-10-28 | | Release date: | 2011-12-21 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Quinolones as HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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7L5O
 | | Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK | | Descriptor: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | | Deposit date: | 2020-12-22 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
To Be Published
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7L5P
 | | Crystal structure of the covalently bonded complex of rilzabrutinib with BTK | | Descriptor: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | | Deposit date: | 2020-12-22 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
To Be Published
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4IH5
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4IH6
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4IH7
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