7K5M
 
 | | CRYSTAL STRUCTURE OF HBV CAPSID Y132A MUTANT IN COMPLEX WITH N-(3-chloro-4-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide AT 2.65A RESOLUTION | | 分子名称: | Capsid protein, ISOPROPYL ALCOHOL, N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide | | 著者 | Kuduk, S.D, Stoops, B, Alexander, R, Lam, A.M, Espiritu, C, Vogel, R, Lau, V, Klumpp, K, Flores, O.A, Hartman, G.D, Lukacs, C.M, Abendroth, J. | | 登録日 | 2020-09-17 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Identification of a new class of HBV capsid assembly modulator.
Bioorg.Med.Chem.Lett., 39, 2021
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1KYJ
 | | Tumor Associated Mucin Motif from CD43 protein | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Leukosialin (CD43) fragment | | 著者 | Coltart, D.M, Williams, L.J, Glunz, P.W, Sames, D, Kuduk, S.D, Schwarz, J.B, Chen, X.-T, Royyuru, A.K, Danishefsky, S.D, Live, D.H. | | 登録日 | 2002-02-04 | | 公開日 | 2002-02-20 | | 最終更新日 | 2020-07-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Principles of Mucin Architecture: Structural Studies on Synthetic Glycopeptides Bearing Clustered Mono-, Di-, Tri-, and Hexasaccharide Glycodomains
J.Am.Chem.Soc., 124, 2002
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8GIH
 | | Structure of Hepatitis B Virus Capsid Y132A mutant in complex with Compound 24 | | 分子名称: | (6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide, CHLORIDE ION, Capsid protein | | 著者 | Shaffer, P.L. | | 登録日 | 2023-03-14 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Diazepinone HBV capsid assembly modulators.
Bioorg Med Chem Lett, 72, 2022
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9BKM
 | | DHODH in complex with Ligand 10 | | 分子名称: | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-04-29 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-07-24 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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9BKN
 | | DHODH in complex with Ligand 16 | | 分子名称: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-04-29 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-07-24 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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9BKO
 | | DHODH in complex with Ligand 26 | | 分子名称: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-04-29 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-07-24 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
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8VHL
 | | Structure of DHODH in Complex with Ligand 17 | | 分子名称: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-01-02 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8VHM
 | | Structure of DHODH in Complex with Fragment 2 | | 分子名称: | ACETATE ION, CHLORIDE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2024-01-02 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8DHH
 | | DHODH IN COMPLEX WITH LIGAND 29 | | 分子名称: | (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2022-06-27 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
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8DHG
 | | DHODH IN COMPLEX WITH LIGAND 19 | | 分子名称: | (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2022-06-27 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
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8DHF
 | | DHODH IN COMPLEX WITH LIGAND 11 | | 分子名称: | (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2022-06-27 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
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7K2U
 | | DHODH IN COMPLEX WITH LIGAND 13 | | 分子名称: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | 著者 | Shaffer, P.L. | | 登録日 | 2020-09-09 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | A carboxylic acid isostere screen of the DHODH inhibitor Brequinar.
Bioorg.Med.Chem.Lett., 30, 2020
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