8R7G
| Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 | Descriptor: | 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide, Activin receptor type I | Authors: | Williams, E.P, Cros, J, Ensan, D, Smil, D, Edwards, A.M, O'Meara, J.A, Fernandez-Cid, A, Isaac, M.B, Al-awar, R, Bullock, A.N. | Deposit date: | 2023-11-24 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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4I32
| Crystal structure of HCV NS3/4A D168V protease complexed with compound 4 | Descriptor: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | Authors: | Lemke, C.T. | Deposit date: | 2012-11-23 | Release date: | 2013-01-02 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (2.3001 Å) | Cite: | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance. J.Biol.Chem., 288, 2013
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4I33
| Crystal structure of HCV NS3/4A R155K protease complexed with compound 4 | Descriptor: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | Authors: | Lemke, C.T. | Deposit date: | 2012-11-23 | Release date: | 2013-01-02 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (1.9001 Å) | Cite: | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance. J.Biol.Chem., 288, 2013
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4I31
| Crystal structure of HCV NS3/NS4A protease complexed with compound 4 | Descriptor: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | Authors: | Lemke, C.T. | Deposit date: | 2012-11-23 | Release date: | 2013-01-02 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (1.9301 Å) | Cite: | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance. J.Biol.Chem., 288, 2013
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6T6D
| Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-18 | Release date: | 2019-10-30 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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6SZM
| Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ... | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-02 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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