8C74
 
 | | Pyrrolidine fragment 10d bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6S
 | | Fragment screening hit III bound to endothiapepsin | | Descriptor: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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7B2Z
 | | Notum complex with ARUK3003907 | | Descriptor: | DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, SULFATE ION, ... | | Authors: | Zhao, Y, Jone, E.Y. | | Deposit date: | 2020-11-28 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Structural Insights into Notum Covalent Inhibition.
J.Med.Chem., 64, 2021
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7B37
 | | Notum complex with ARUK3003718 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid, ... | | Authors: | Zhao, Y, Jone, E.Y. | | Deposit date: | 2020-11-28 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Structural Insights into Notum Covalent Inhibition.
J.Med.Chem., 64, 2021
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7B2Y
 | | Notum complex with ARUK3003910 | | Descriptor: | 1,2-ETHANEDIOL, 2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jone, E.Y. | | Deposit date: | 2020-11-28 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Structural Insights into Notum Covalent Inhibition.
J.Med.Chem., 64, 2021
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7B2V
 | | Notum complex with ARUK3003906 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jone, E.Y. | | Deposit date: | 2020-11-28 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Structural Insights into Notum Covalent Inhibition.
J.Med.Chem., 64, 2021
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7B3F
 | | Notum S232A in complex with ARUK3003718 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid, ... | | Authors: | Zhao, Y, Jone, E.Y. | | Deposit date: | 2020-11-30 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural Insights into Notum Covalent Inhibition.
J.Med.Chem., 64, 2021
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5IH8
 | | MELK in complex with NVS-MELK1 | | Descriptor: | Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | | Authors: | Sprague, E.R, Puleo, D.E. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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5IH9
 | | MELK in complex with NVS-MELK8A | | Descriptor: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase | | Authors: | Sprague, E.R, Puleo, D.E. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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8CK3
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Lehmannn, M, Diehl, L. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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8CK8
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8CK4
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | Authors: | Musil, D. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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5IHC
 | | MELK in complex with NVS-MELK12B | | Descriptor: | 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine, Maternal embryonic leucine zipper kinase | | Authors: | Sprague, E.R, Brazell, T. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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6U77
 | | yGsy2p in complex with small molecule | | Descriptor: | 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol, 6-O-phosphono-alpha-D-glucopyranose, Glycogen [starch] synthase isoform 2 | | Authors: | Tang, B, Hurley, T.D. | | Deposit date: | 2019-08-31 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and Development of Small-Molecule Inhibitors of Glycogen Synthase.
J.Med.Chem., 63, 2020
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8G6Z
 | | JAK2 crystal structure in complex with Compound 13 | | Descriptor: | (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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8G8O
 | | The crystal structure of JAK2 in complex with Compound 31 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Tyrosine-protein kinase JAK2, ... | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-18 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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8G8X
 | | X-ray co-crystal structure of compound 27 in with complex JAK2 | | Descriptor: | 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-20 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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7Z6C
 | | Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide. | | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Alberti, M, Lolli, M.L, Boschi, D, Sainas, S, Rizzi, M, Ferraris, D.M, Miggiano, R. | | Deposit date: | 2022-03-11 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting Acute Myelogenous Leukemia Using Potent Human Dihydroorotate Dehydrogenase Inhibitors Based on the 2-Hydroxypyrazolo[1,5- a ]pyridine Scaffold: SAR of the Aryloxyaryl Moiety.
J.Med.Chem., 65, 2022
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8QJR
 | | BRG1 bromodomain in complex with VBC via compound 17 | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, CHLORIDE ION, Elongin-B, ... | | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | Deposit date: | 2023-09-13 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
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4RHT
 | | Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, Hypoxanthine-guanine phosphoribosyltransferase Hpt, MAGNESIUM ION, ... | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7633 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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4RHY
 | | Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3196 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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4RHX
 | | Structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.0322 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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4RHU
 | | Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase Hpt, MAGNESIUM ION, {[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid), ... | | Authors: | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | | Deposit date: | 2014-10-03 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.573 Å) | | Cite: | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
J.Med.Chem., 58, 2015
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5HX6
 | | Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one | | Descriptor: | 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Campobasso, N, Ward, P. | | Deposit date: | 2016-01-29 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
J.Med.Chem., 59, 2016
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