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Structure paper

TitleStructure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 4462-4475, Year 2016
Publish dateNov 18, 2015 (structure data deposition date)
AuthorsMartin, L.J. / Koegl, M. / Bader, G. / Cockcroft, X.L. / Fedorov, O. / Fiegen, D. / Gerstberger, T. / Hofmann, M.H. / Hohmann, A.F. / Kessler, D. ...Martin, L.J. / Koegl, M. / Bader, G. / Cockcroft, X.L. / Fedorov, O. / Fiegen, D. / Gerstberger, T. / Hofmann, M.H. / Hohmann, A.F. / Kessler, D. / Knapp, S. / Knesl, P. / Kornigg, S. / Muller, S. / Nar, H. / Rogers, C. / Rumpel, K. / Schaaf, O. / Steurer, S. / Tallant, C. / Vakoc, C.R. / Zeeb, M. / Zoephel, A. / Pearson, M. / Boehmelt, G. / McConnell, D.
External linksJ. Med. Chem. / PubMed:26914985
MethodsX-ray diffraction
Resolution1.6 - 2.3 Å
Structure data

PDB-5eu1:
CRYSTAL STRUCTURE OF BRD9 IN COMPLEX WITH BI-7273
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5f1h:
Crystal structure of the BRD9 bromodamian in complex with BI-9564.
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5f1l:
Crystal structure of the bromodomain of BRD9 in complex with compound 9.
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5f25:
Crystal structure of the BRD9 bromodomain in complex with compound 4.
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5f2p:
Crystal structure of the BRD9 bromodomain in complex with compound 3.
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-5SW:
4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one

ChemComp-HOH:
WATER

ChemComp-5U6:
4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one

ChemComp-5U2:
5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one

ChemComp-5TU:
4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide

ChemComp-5TY:
2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / Bromodomain / Inhibitor / REGULATORY PROTEINS

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