8COJ
 
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8COT
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6E0R
 | | hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine | | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-07-06 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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6EDL
 | | hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine | | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-09 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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7OVD
 | | Human soluble adenylyl cyclase in complex with the inhibitor TDI10229 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ... | | Authors: | Steegborn, C, Quast, J. | | Deposit date: | 2021-06-14 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10).
Acs Med.Chem.Lett., 12, 2021
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6EBW
 | | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.455 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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8B75
 | | CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLYL CYCLASE IN COMPLEX WITH THE INHIBITOR TDI-011861 | | Descriptor: | Adenylate cyclase type 10, [(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol | | Authors: | Steegborn, C, Kehr, M. | | Deposit date: | 2022-09-28 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (sAC, ADCY10) Inhibitors with Slow Dissociation Rates.
J.Med.Chem., 65, 2022
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8CO7
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8CNH
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7K41
 | | Bacterial O-GlcNAcase (OGA) with compound | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | | Authors: | Lane, W, Tjhen, R, Snell, G, Sang, B. | | Deposit date: | 2020-09-14 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
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5ZUN
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 3l | | Descriptor: | (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Sogabe, S, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-05-08 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, Synthesis, and Evaluation of Piperazinyl Pyrrolidin-2-ones as a Novel Series of Reversible Monoacylglycerol Lipase Inhibitors
J. Med. Chem., 61, 2018
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5B4L
 | | Crystal structure of the catalytic domain of human PDE10A complexed with 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one | | Descriptor: | 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Zama, Y. | | Deposit date: | 2016-04-05 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of potent and selective pyridazin-4(1H)-one-based PDE10A inhibitors interacting with Tyr683 in the PDE10A selectivity pocket
Bioorg.Med.Chem., 24, 2016
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5B4K
 | | Crystal structure of the catalytic domain of human PDE10A complexed with N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine | | Descriptor: | MAGNESIUM ION, N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine, ZINC ION, ... | | Authors: | Oki, H, Zama, Y. | | Deposit date: | 2016-04-05 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design and synthesis of potent and selective pyridazin-4(1H)-one-based PDE10A inhibitors interacting with Tyr683 in the PDE10A selectivity pocket
Bioorg.Med.Chem., 24, 2016
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3WYM
 | | Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one | | Descriptor: | 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Hayano, Y. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
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3WYK
 | | Crystal structure of the catalytic domain of PDE10A complexed with 3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one | | Descriptor: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Hayano, Y. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
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3WYL
 | | Crystal structure of the catalytic domain of PDE10A complexed with 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one | | Descriptor: | 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Hayano, Y. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
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