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4AUA
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LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE 6 (CDK6)
Descriptor:CYCLIN-DEPENDENT KINASE 6, 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
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:2018-02-07
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
5T92
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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:Estrogen receptor, (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
Authors:Kirby, C., Baird, J.
Deposit date:2016-09-09
Release date:2017-03-29
Last modified:2017-04-26
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
5T97
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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:Estrogen receptor, (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
Authors:Kirby, C.A., Baird, J.
Deposit date:2016-09-09
Release date:2017-03-29
Last modified:2017-04-26
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
4EZ5
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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:2018-01-24
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
5MO4
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ABL1 KINASE (T334I_D382N) IN COMPLEX WITH ASCIMINIB AND NILOTINIB
Descriptor:Tyrosine-protein kinase ABL1, Nilotinib, asciminib
Authors:Cowan-Jacob, S.W.
Deposit date:2016-12-13
Release date:2017-04-05
Last modified:2017-04-12
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:The allosteric inhibitor ABL001 enables dual targeting of BCR-ABL1.
Nature, 543, 2017
6HD4
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ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571)
Descriptor:Tyrosine-protein kinase ABL1, GLYCEROL, CHLORIDE ION, ...
Authors:Cowan-Jacob, S.W.
Deposit date:2018-08-17
Release date:2018-10-24
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
6HD6
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ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571)
Descriptor:Tyrosine-protein kinase ABL1, CHLORIDE ION, 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, ...
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