7LPK
 
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-03-112 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-12 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7LRO
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-01-105 | | Descriptor: | 1,2-ETHANEDIOL, 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-17 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7K9S
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with NVP-AUY922 | | Descriptor: | 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, Hsp90-like protein | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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4F08
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7JRA
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7UOH
 | | PRMT5/MEP50 crystal structure with MTA and an achiral, class 1, non-atropisomeric inhibitor bound | | Descriptor: | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors.
Bioorg.Med.Chem., 71, 2022
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7L9L
 | | Crystal structure of the second bromodomain (BD2) of human BRD3 bound to BI2536 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 3 | | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | | Deposit date: | 2021-01-04 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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6KK0
 | | Crystal structure of PDE4D catalytic domain complexed with compound 4e | | Descriptor: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2019-07-23 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.20008755 Å) | | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
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7K9R
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain | | Descriptor: | CHLORIDE ION, Hsp90-like protein | | Authors: | Kuntz, D.A, Kenney, T, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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7K71
 | | Crystal structure of PI3Kalpha inhibitor 4-0686 | | Descriptor: | 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | Deposit date: | 2020-09-21 | | Release date: | 2021-01-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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6YPG
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6YPK
 | | Crystal Structure of CK2alpha with GTP bound | | Descriptor: | Casein kinase II subunit alpha, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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7K6N
 | | Crystal structure of PI3Kalpha selective Inhibitor 11-1575 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate | | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | Deposit date: | 2020-09-21 | | Release date: | 2021-01-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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7K9W
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00461 | | Descriptor: | (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone, BENZAMIDINE, CHLORIDE ION, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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7JOM
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6KJZ
 | | Crystal structure of PDE4D catalytic domain complexed with compound 1 | | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2019-07-23 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.200001 Å) | | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
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7KL7
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7KL6
 | | Helicobacter pylori Xanthine-Guanine-Hypoxanthine Phosphoribosyltransferase | | Descriptor: | (3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid, Phosphoribosyltransferase, SULFATE ION | | Authors: | Guddat, L.W, Keough, D.T. | | Deposit date: | 2020-10-29 | | Release date: | 2021-05-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Helicobacter pylori Xanthine-Guanine-Hypoxanthine Phosphoribosyltransferase-A Putative Target for Drug Discovery against Gastrointestinal Tract Infections.
J.Med.Chem., 64, 2021
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7KH8
 | | Human LMPTP in complex with inhibitor | | Descriptor: | 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine, Low molecular weight phosphotyrosine protein phosphatase, NITRATE ION | | Authors: | Stanford, S.M, Diaz, M.A, Ardecky, R.J, Zou, J, Roosild, T, Holmes, Z.J, Hedrick, M.P, Rodiles, S, Santelli, E, Chung, T.D.Y, Jackson, M.R, Bottini, N, Pinkerton, A.B. | | Deposit date: | 2020-10-20 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of Orally Bioavailable Purine-Based Inhibitors of the Low-Molecular-Weight Protein Tyrosine Phosphatase.
J.Med.Chem., 64, 2021
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1OGU
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE INHIBITOR | | Descriptor: | 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-05-13 | | Release date: | 2003-09-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of 2-Arylamino-4-Cyclohexyl Methyl-5-Nitroso-6-Aminopyrimidine Inhibitors of Cyclin-Dependent Kinases 1 and 2
Bioorg.Med.Chem.Lett., 13, 2003
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7MSD
 | | Structure of EED bound to EEDi-6068 | | Descriptor: | (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, FORMIC ACID, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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7MSB
 | | Structure of EED bound to EEDi-4259 | | Descriptor: | (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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7M7V
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6 | | Descriptor: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 | | Authors: | Aggarwal, A, Sacchettini, J.C. | | Deposit date: | 2021-03-29 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
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7MRD
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-082 | | Descriptor: | Bromodomain testis-specific protein, N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-05-07 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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7MRC
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