Author results

3UH2
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TANKYRASE-1 IN COMPLEXED WITH PJ34
Descriptor:Tankyrase-1, ZINC ION, N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2011-11-03
Release date:2012-02-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of human tankyrase 1 in complex with small-molecule inhibitors PJ34 and XAV939.
Acta Crystallogr.,Sect.F, 68, 2012
3UDD
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TANKYRASE-1 IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Tankyrase-1, ZINC ION, 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2011-10-28
Release date:2012-02-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:[1,2,4]triazol-3-ylsulfanylmethyl)-3-phenyl-[1,2,4]oxadiazoles: antagonists of the Wnt pathway that inhibit tankyrases 1 and 2 via novel adenosine pocket binding.
J.Med.Chem., 55, 2012
4FN5
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ELONGATION FACTOR G 1 (PSEUDOMONAS AERUGINOSA) IN COMPLEX WITH ARGYRIN B
Descriptor:Elongation factor G 1, Argyrin B
Authors:Kirby, C.A., Palestrant, D.
Deposit date:2012-06-19
Release date:2012-09-26
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of elongation factor g as the conserved cellular target of argyrin B.
Plos One, 7, 2012
4LI6
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR N-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]-3-PHENYL-N-(THIOPHEN-2-YLMETHYL)PROPANAMIDE
Descriptor:Tankyrase-1, ZINC ION, SULFATE ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI7
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 4-CHLORO-5-CYANO-N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]ETHYL}-2-METHOXYBENZAMIDE
Descriptor:Tankyrase-1, SULFATE ION, SODIUM ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI8
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]-N-[(4-OXO-3,5,7,8-TETRAHYDRO-4H-PYRANO[4,3-D]PYRIMIDIN-2-YL)METHYL]-N-(THIOPHEN-2-YLMETHYL)ACETAMIDE
Descriptor:Tankyrase-1, ZINC ION, 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.521 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4WV7
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HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE
Descriptor:Heat shock 70 kDa protein 1A/1B, (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
Authors:Kirby, C.A., Baird, J., Stams, T.
Deposit date:2014-11-04
Release date:2015-01-14
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:The novolactone natural product disrupts the allosteric regulation of hsp70.
Chem.Biol., 22, 2015
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
6B0F
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ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH LSZ102
Descriptor:Estrogen receptor, (2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid, GLYCEROL
Authors:Kirby, C.A., Baird, J.
Deposit date:2017-09-14
Release date:2018-04-04
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Discovery of LSZ102, a Potent, Orally Bioavailable Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen Receptor Positive Breast Cancer.
J. Med. Chem., 61, 2018
3UH4
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TANKYRASE-1 COMPLEXED WITH NVP-XAV939
Descriptor:Tankyrase-1, ZINC ION, 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, ...
Authors:Stams, T., Kirby, C.
Deposit date:2011-11-03
Release date:2012-02-15
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of human tankyrase 1 in complex with small-molecule inhibitors PJ34 and XAV939.
Acta Crystallogr.,Sect.F, 68, 2012
4KRS
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Tankyrase-1, ZINC ION, SULFATE ION, ...
Authors:Stams, T., Kirby, C.
Deposit date:2013-05-17
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structure-Efficiency Relationship of [1,2,4]Triazol-3-ylamines as Novel Nicotinamide Isosteres that Inhibit Tankyrases.
J.Med.Chem., 56, 2013
4WV5
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HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN
Descriptor:Heat shock 70 kDa protein 1A/1B, GLYCEROL
Authors:Kirby, C., Stams, T., Baird, J.
Deposit date:2014-11-04
Release date:2015-01-14
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:The novolactone natural product disrupts the allosteric regulation of hsp70.
Chem.Biol., 22, 2015
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