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TitleA Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 10151-10171, Year 2017
Publish dateMay 30, 2017 (structure data deposition date)
AuthorsBronner, S.M. / Murray, J. / Romero, F.A. / Lai, K.W. / Tsui, V. / Cyr, P. / Beresini, M.H. / de Leon Boenig, G. / Chen, Z. / Choo, E.F. ...Bronner, S.M. / Murray, J. / Romero, F.A. / Lai, K.W. / Tsui, V. / Cyr, P. / Beresini, M.H. / de Leon Boenig, G. / Chen, Z. / Choo, E.F. / Clark, K.R. / Crawford, T.D. / Jayaram, H. / Kaufman, S. / Li, R. / Li, Y. / Liao, J. / Liang, X. / Liu, W. / Ly, J. / Maher, J. / Wai, J. / Wang, F. / Zheng, A. / Zhu, X. / Magnuson, S.
External linksJ. Med. Chem. / PubMed:29155580
MethodsX-ray diffraction
Resolution1.3 - 1.44 Å
Structure data

PDB-5w0e:
CREBBP bromodomain in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide)
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-6axq:
CREBBP bromodomain in complex with Cpd6 (methyl 1H-indole-3-carboxylate)
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-6ay3:
CREBBP bromodomain in complex with Cpd16 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1H-indole-3-carboxamide)
Method: X-RAY DIFFRACTION / Resolution: 1.391 Å

PDB-6ay5:
CREBBP bromodomain in complex with Cpd17 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-3-methylbenzo[d]thiazol-2(3H)-one)
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

Chemicals

ChemComp-9U4:
3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

ChemComp-HOH:
WATER

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

ChemComp-C2Y:
methyl 1H-indole-3-carboxylate

ChemComp-C3J:
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-NA:
Unknown entry

ChemComp-C3V:
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION REGULATOR/INHIBITOR / CREBBP / Bromodomain / small molecule inhibitor / TRANSCRIPTION REGULATOR-INHIBITOR complex / TRANSFERASE/TRANSFERASE inhibitor / TRANSFERASE-TRANSFERASE inhibitor complex / SBDD

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