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TitleDiscovery of potent BET bromodomain 1 stereoselective inhibitors using DNA-encoded chemical library selections.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 119, Page e2122506119-e2122506119, Year 2022
Publish dateMar 15, 2022 (structure data deposition date)
AuthorsModukuri, R.K. / Yu, Z. / Tan, Z. / Ta, H.M. / Ucisik, M.N. / Jin, Z. / Anglin, J.L. / Sharma, K.L. / Nyshadham, P. / Li, F. ...Modukuri, R.K. / Yu, Z. / Tan, Z. / Ta, H.M. / Ucisik, M.N. / Jin, Z. / Anglin, J.L. / Sharma, K.L. / Nyshadham, P. / Li, F. / Riehle, K. / Faver, J.C. / Duong, K. / Nagarajan, S. / Simmons, N. / Palmer, S.S. / Teng, M. / Young, D.W. / Yi, J.S. / Kim, C. / Matzuk, M.M.
External linksProc. Natl. Acad. Sci. USA / PubMed:35622893
MethodsX-ray diffraction
Resolution1.82 Å
Structure data

PDB-7ubo:
Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor CCD-956
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

Chemicals

ChemComp-MJN:
N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/INHIBITOR / INHIBITOR / REGULATOR / TRANSCRIPTION / TRANSCRIPTION-INHIBITOR complex

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