6Z1T
| MAP3K14 (NIK) in complex with 4S/3694 | 分子名称: | 4S/3694, Mitogen-activated protein kinase kinase kinase 14 | 著者 | Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R. | 登録日 | 2020-05-14 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma Future Drug Discov, 2, 2020
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6Z1Q
| MAP3K14 (NIK) in complex with DesF-3R/4076 | 分子名称: | DesF-3R/4076, Mitogen-activated protein kinase kinase kinase 14 | 著者 | Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R. | 登録日 | 2020-05-14 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma Future Drug Discov, 2, 2020
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8FU3
| Structure Of Respiratory Syncytial Virus Polymerase with Novel Non-Nucleoside Inhibitor | 分子名称: | 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide, Phosphoprotein, RNA-directed RNA polymerase L | 著者 | Yu, X, Abeywickrema, P, Bonneux, B, Behera, I, Jacoby, E, Fung, A, Adhikary, S, Bhaumik, A, Carbajo, R.J, Bruyn, S.D, Miller, R, Patrick, A, Pham, Q, Piassek, M, Verheyen, N, Shareef, A, Sutto-Ortiz, P, Ysebaert, N, Vlijmen, H.V, Jonckers, T.H.M, Herschke, F, McLellan, J.S, Decroly, E, Fearns, R, Grosse, S, Roymans, D, Sharma, S, Rigaux, P, Jin, Z. | 登録日 | 2023-01-16 | 公開日 | 2023-11-01 | 実験手法 | ELECTRON MICROSCOPY (2.88 Å) | 主引用文献 | Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor. Commun Biol, 6, 2023
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9BJM
| Crystal Structure of Inhibitor 5c in Complex with Prefusion RSV F Glycoprotein | 分子名称: | 1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one, Prefusion RSV F (DS-CAV1),Envelope glycoprotein | 著者 | Shaffer, P.L, Milligan, C, Abeywickrema, P. | 登録日 | 2024-04-25 | 公開日 | 2024-07-10 | 最終更新日 | 2024-07-24 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Spiro-Azetidine Oxindoles as Long-Acting Injectables for Pre-Exposure Prophylaxis against Respiratory Syncytial Virus Infections. J.Med.Chem., 67, 2024
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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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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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4ZYC
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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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4GJ7
| Crystal structure of renin in complex with NVP-BCA079 (compound 12a) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, Renin, ... | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-03-06 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
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4GJB
| Crystal structure of renin in complex with NVP-BBV031 (compound 6) | 分子名称: | (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-02-13 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJ9
| Crystal structure of renin in complex with GP055321 (compound 4) | 分子名称: | (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-02-13 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJA
| Crystal structure of renin in complex with NVP-AYL747 (compound 5) | 分子名称: | (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-02-13 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJC
| Crystal structure of renin in complex with NVP-BCH965 (compound 9) | 分子名称: | (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-02-13 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJ5
| Crystal structure of renin in complex with NVP-AMQ838 (compound 5) | 分子名称: | (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-03-06 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
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4GJ8
| Crystal structure of renin in complex with PKF909-724 (compound 3) | 分子名称: | (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-02-13 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJ6
| Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, Renin, ... | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-03-06 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
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4GJD
| Crystal structure of renin in complex with NVP-BGQ311 (compound 12) | 分子名称: | (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | 著者 | Ostermann, N, Zink, F, Kroemer, M. | 登録日 | 2012-08-09 | 公開日 | 2013-02-13 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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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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9DHG
| DHODH in complex with Compound 5 | 分子名称: | (3P,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1H)-one, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Shaffer, P.L. | 登録日 | 2024-09-03 | 公開日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.386 Å) | 主引用文献 | Identification of isoquinolinone DHODH inhibitor isosteres. Bioorg.Med.Chem.Lett., 2024
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9DHH
| DHODH in complex with Compound 8 | 分子名称: | (3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Shaffer, P.L. | 登録日 | 2024-09-03 | 公開日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Identification of isoquinolinone DHODH inhibitor isosteres. Bioorg.Med.Chem.Lett., 2024
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