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TitleDesign, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells.
Journal, issue, pagesBioorg. Med. Chem., Vol. 21, Page 7938-7954, Year 2013
Publish dateSep 19, 2013 (structure data deposition date)
AuthorsShiokawa, Z. / Hashimoto, K. / Saito, B. / Oguro, Y. / Sumi, H. / Yabuki, M. / Yoshimatsu, M. / Kosugi, Y. / Debori, Y. / Morishita, N. ...Shiokawa, Z. / Hashimoto, K. / Saito, B. / Oguro, Y. / Sumi, H. / Yabuki, M. / Yoshimatsu, M. / Kosugi, Y. / Debori, Y. / Morishita, N. / Dougan, D.R. / Snell, G.P. / Yoshida, S. / Ishikawa, T.
External linksBioorg. Med. Chem. / PubMed:24169315
MethodsX-ray diffraction
Resolution1.79 - 2.15 Å
Structure data

PDB-4mti:
Crystal structure of cIAP1 BIR3 bound to T3258042
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-4mu7:
Crystal structure of cIAP1 BIR3 bound to T3450325
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-2DX:
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-2DY:
(3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS INHIBITOR / RING-type zinc finger / Ligase

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