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TitleBrain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 26, Page 5044-5050, Year 2016
Publish dateJul 21, 2016 (structure data deposition date)
AuthorsTice, C.M. / Noto, P.B. / Fan, K.Y. / Zhao, W. / Lotesta, S.D. / Dong, C. / Marcus, A.P. / Zheng, Y.J. / Chen, G. / Wu, Z. ...Tice, C.M. / Noto, P.B. / Fan, K.Y. / Zhao, W. / Lotesta, S.D. / Dong, C. / Marcus, A.P. / Zheng, Y.J. / Chen, G. / Wu, Z. / Van Orden, R. / Zhou, J. / Bukhtiyarov, Y. / Zhao, Y. / Lipinski, K. / Howard, L. / Guo, J. / Kandpal, G. / Meng, S. / Hardy, A. / Krosky, P. / Gregg, R.E. / Leftheris, K. / McKeever, B.M. / Singh, S.B. / Lala, D. / McGeehan, G.M. / Zhuang, L. / Claremon, D.A.
External linksBioorg. Med. Chem. Lett. / PubMed:27599745
MethodsX-ray diffraction
Resolution2.598 - 2.8 Å
Structure data

PDB-5kya:
Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core
Method: X-RAY DIFFRACTION / Resolution: 2.598 Å

PDB-5kyj:
Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-6Y4:
[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol

ChemComp-HOH:
WATER

ChemComp-6Y8:
(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole

Source
  • homo sapiens (human)
KeywordsDNA BINDING PROTEIN / Nuclear receptor / Liver X Receptor / LXRbeta-LBD/RXRbeta-LBD heterodimer / Chemical modulators / Nuclear receptors / Retinoic Acid X Receptor

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