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TitleDiscovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 5585-5623, Year 2020
Publish dateJan 14, 2020 (structure data deposition date)
AuthorsSheppard, G.S. / Wang, L. / Fidanze, S.D. / Hasvold, L.A. / Liu, D. / Pratt, J.K. / Park, C.H. / Longenecker, K. / Qiu, W. / Torrent, M. ...Sheppard, G.S. / Wang, L. / Fidanze, S.D. / Hasvold, L.A. / Liu, D. / Pratt, J.K. / Park, C.H. / Longenecker, K. / Qiu, W. / Torrent, M. / Kovar, P.J. / Bui, M. / Faivre, E. / Huang, X. / Lin, X. / Wilcox, D. / Zhang, L. / Shen, Y. / Albert, D.H. / Magoc, T.J. / Rajaraman, G. / Kati, W.M. / McDaniel, K.F.
External linksJ. Med. Chem. / PubMed:32324999
MethodsX-ray diffraction
Resolution1.904 - 2.429 Å
Structure data

PDB-6viw:
BRD4_Bromodomain1 complex with pyrrolopyridone compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.429 Å

PDB-6vix:
BRD4_Bromodomain2 complex with pyrrolopyridone compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.116 Å

PDB-6viy:
BRD2_Bromodomain2 complex with pyrrolopyridone compound 27
Method: X-RAY DIFFRACTION / Resolution: 1.904 Å

PDB-6viz:
BRD4_Bromodomain1 complex with pyrrolopyridone compound 27
Method: X-RAY DIFFRACTION / Resolution: 2.391 Å

Chemicals

ChemComp-QYV:
4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-QYY:
4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / bromodomain

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