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TitleOptimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 8128-, Year 2015
Publish dateJul 28, 2015 (structure data deposition date)
AuthorsDe Savi, C. / Bradbury, R.H. / Rabow, A.A. / Norman, R.A. / De Almeida, C. / Andrews, D.M. / Ballard, P. / Buttar, D. / Callis, R.J. / Currie, G.S. ...De Savi, C. / Bradbury, R.H. / Rabow, A.A. / Norman, R.A. / De Almeida, C. / Andrews, D.M. / Ballard, P. / Buttar, D. / Callis, R.J. / Currie, G.S. / Curwen, J.O. / Davies, C.D. / Donald, C.S. / Feron, L.J.L. / Gingell, H. / Glossop, S.C. / Hayter, B.R. / Hussain, S. / Karoutchi, G. / Lamont, S.G. / Macfaul, P. / Moss, T.A. / Pearson, S.E. / Tonge, M. / Walker, G.E. / Weir, H.M. / Wilson, Z.
External linksJ. Med. Chem. / PubMed:26407012
MethodsX-ray diffraction
Resolution1.88 - 1.95 Å
Structure data

PDB-5aau:
Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5aav:
Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5acc:
A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

Chemicals

ChemComp-XBR:
3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid

ChemComp-HOH:
WATER

ChemComp-GW5:
(2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID / inhibitor*YM

ChemComp-KE9:
(E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / BREAST CANCER / ESTROGEN RECEPTOR DOWNREGULATOR / FULVESTRANT / AZD9496 / NUCLEAR HORMONE RECEPTOR / SERD / METASTATIC BREAST CANCER / ER MUTATION / ESR1 MUTATION / COMBINATION THERAPY

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