4B6H
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7MSA
| GDC-9545 in complex with estrogen receptor alpha | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | Deposit date: | 2021-05-10 | Release date: | 2021-06-02 | Last modified: | 2021-09-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer. J.Med.Chem., 64, 2021
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6PET
| Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha | Descriptor: | (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, CHLORIDE ION, ... | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Wang, X, Zbieg, J, Labadie, S.S, Zhang, B, Li, J, Liang, W. | Deposit date: | 2019-06-20 | Release date: | 2019-07-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.203 Å) | Cite: | Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927. Bioorg.Med.Chem.Lett., 29, 2019
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6PFM
| Crystal structure of GDC-0927 bound to estrogen receptor alpha | Descriptor: | (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Zbieg, J.R, Labadie, S.S, Li, J, Ray, N.C, Ortwine, D. | Deposit date: | 2019-06-21 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927. Bioorg.Med.Chem.Lett., 29, 2019
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6DF6
| Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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6DFN
| Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-15 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg. Med. Chem. Lett., 29, 2019
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4ZVV
| Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | Descriptor: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Li, Y, Chen, Z, Eigenbrot, C. | Deposit date: | 2015-05-18 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition. Nat.Chem.Biol., 12, 2016
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5V9P
| Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A | Descriptor: | Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ... | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | Deposit date: | 2017-03-23 | Release date: | 2017-05-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5V9T
| Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48) | Descriptor: | Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ... | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | Deposit date: | 2017-03-23 | Release date: | 2017-05-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5I83
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I89
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I8B
| CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5218 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I8G
| CBP in complex with Cpd637 ((R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I86
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174 | Descriptor: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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