4AUA
| Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6) | Descriptor: | 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6 | Authors: | Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S. | Deposit date: | 2012-05-15 | Release date: | 2013-02-06 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors. ACS Med Chem Lett, 3, 2012
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5MO4
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5T92
| ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy l-1,2,3,4- tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid | Descriptor: | (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid, Estrogen receptor | Authors: | Kirby, C, Baird, J. | Deposit date: | 2016-09-09 | Release date: | 2017-03-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ER alpha + Breast Cancer. J. Med. Chem., 60, 2017
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5T97
| ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2 -yl)phenyl]-1,2,3,4- tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid | Descriptor: | (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid, Estrogen receptor | Authors: | Kirby, C.A, Baird, J. | Deposit date: | 2016-09-09 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ER alpha + Breast Cancer. J. Med. Chem., 60, 2017
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6HD4
| ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Cowan-Jacob, S.W. | Deposit date: | 2018-08-17 | Release date: | 2018-10-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
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6HD6
| ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) | Descriptor: | 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ... | Authors: | Cowan-Jacob, S.W. | Deposit date: | 2018-08-17 | Release date: | 2018-09-12 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
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4EZ5
| CDK6 (monomeric) in complex with inhibitor | Descriptor: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | Authors: | Chopra, R, Xu, M. | Deposit date: | 2012-05-02 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors. ACS Med Chem Lett, 3, 2012
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