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TitleDiscovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 145-150, Year 2016
Publish dateNov 26, 2014 (structure data deposition date)
AuthorsTaylor, A.M. / Vaswani, R.G. / Gehling, V.S. / Hewitt, M.C. / Leblanc, Y. / Audia, J.E. / Bellon, S. / Cummings, R.T. / Cote, A. / Harmange, J.C. ...Taylor, A.M. / Vaswani, R.G. / Gehling, V.S. / Hewitt, M.C. / Leblanc, Y. / Audia, J.E. / Bellon, S. / Cummings, R.T. / Cote, A. / Harmange, J.C. / Jayaram, H. / Joshi, S. / Lora, J.M. / Mertz, J.A. / Neiss, A. / Pardo, E. / Nasveschuk, C.G. / Poy, F. / Sandy, P. / Setser, J.W. / Sims, R.J. / Tang, Y. / Albrecht, B.K.
External linksAcs Med. Chem. Lett. / PubMed:26985289
MethodsX-ray diffraction
Resolution1.06 - 1.399 Å
Structure data

PDB-4x2i:
Discovery of benzotriazolo diazepines as orally-active inhibitors of BET bromodomains: Crystal structure of BRD4 with CPI-13
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-4z1q:
Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold
Method: X-RAY DIFFRACTION / Resolution: 1.399 Å

PDB-4z1s:
Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

Chemicals

ChemComp-FMT:
FORMIC ACID

ChemComp-3X0:
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

ChemComp-HOH:
WATER

ChemComp-558:
5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine

ChemComp-559:
5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / BET / CPI-13 / TRANSCRIPTION / bromodomain

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