7R6J
 
 | | Co-crystal structure of Chaetomium glucosidase with compound 1 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2021-06-22 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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7REV
 | | Co-crystal structure of Chaetomium glucosidase with compound 3 | | Descriptor: | (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2021-07-13 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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7R3Z
 | | Tankyrase 2 catalytic domain in complex with OUL40 | | Descriptor: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | | Authors: | Murthy, S, Venkannagari, H, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-08 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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7R5D
 | | PARP15 catalytic domain in complex with OUL234 | | Descriptor: | 6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-10 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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7R3L
 | | PARP14 catalytic domain in complex with OUL40 | | Descriptor: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, CHLORIDE ION, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Maksimainen, M.M, Murthy, S, Lehtio, L. | | Deposit date: | 2022-02-07 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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7R4A
 | | PARP15 catalytic domain in complex with OUL188 | | Descriptor: | 6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Murthy, S, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-08 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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7R5X
 | | Tankyrase 2 in complex with an inhibitor (OUL211) | | Descriptor: | 7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | | Authors: | Sowa, S.T, Lehtio, L. | | Deposit date: | 2022-02-11 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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7RD2
 | | Co-crystal structure of Chaetomium glucosidase with compound 2 | | Descriptor: | (2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2021-07-09 | | Release date: | 2023-02-22 | | Last modified: | 2023-03-01 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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6Q6M
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5A4T
 | | DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-15 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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5A3X
 | | DYRK1A in complex with hydroxy benzothiazole fragment | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-03 | | Release date: | 2016-06-29 | | Last modified: | 2019-02-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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4YTC
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4YTH
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5ARF
 | | SMYD2 in complex with small molecule inhibitor compound-2 | | Descriptor: | N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ... | | Authors: | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | | Deposit date: | 2015-09-24 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
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5BWU
 | | X-RAY CRYSTAL STRUCTURE AT 2.17A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TRIAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | 1,2-ETHANEDIOL, 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2015-06-08 | | Release date: | 2015-07-01 | | Last modified: | 2019-06-12 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
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5BWW
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5BNL
 | | Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins | | Descriptor: | (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID, Carbonic anhydrase 2, MERCURY (II) ION, ... | | Authors: | Temperini, C, Maresca, A, Pochet, L, Masereel, B, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2015-05-26 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Deciphering the mechanism of carbonic anhydrase inhibition with coumarins and thiocoumarins.
J.Med.Chem., 53, 2010
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4ZGM
 | | Crystal structure of Semaglutide peptide backbone in complex with the GLP-1 receptor extracellular domain | | Descriptor: | 3,6,9,12,15,18-hexaoxahexacosan-1-ol, Glucagon-like peptide 1 receptor, Semaglutide peptide backbone; 8Aib,34R-GLP-1(7-37)-OH | | Authors: | Reedtz-Runge, S. | | Deposit date: | 2015-04-23 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of the Once-Weekly Glucagon-Like Peptide-1 (GLP-1) Analogue Semaglutide.
J.Med.Chem., 58, 2015
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5AYF
 | | Crystal structure of SET7/9 in complex with cyproheptadine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine, Histone-lysine N-methyltransferase SETD7, ... | | Authors: | Niwa, H, Handa, N, Takemoto, Y, Ito, A, Tomabechi, Y, Umehara, T, Shirouzu, M, Yoshida, M, Yokoyama, S. | | Deposit date: | 2015-08-20 | | Release date: | 2016-04-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.005 Å) | | Cite: | Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription
J.Med.Chem., 59, 2016
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5BWX
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5CBR
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the antagonist (S)-2-amino-3-(3,4-dichloro-5-(5-hydroxypyridin-3-yl)phenyl)propanoic acid at 2.0A resolution | | Descriptor: | 3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine, ACETATE ION, GLYCEROL, ... | | Authors: | Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-07-01 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors.
J.Med.Chem., 59, 2016
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7M4T
 | | Menin bound to M-1121 | | Descriptor: | Menin, methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate, praseodymium triacetate | | Authors: | Stuckey, J. | | Deposit date: | 2021-03-22 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression.
J.Med.Chem., 64, 2021
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5LMA
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6RJ3
 | | Crystal structure of PHGDH in complex with compound 15 | | Descriptor: | 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid, D-3-phosphoglycerate dehydrogenase, SULFATE ION | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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4XRY
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnson, E.F, Fan, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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