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TitleBiologic-like In Vivo Efficacy with Small Molecule Inhibitors of TNF alpha Identified Using Scaffold Hopping and Structure-Based Drug Design Approaches.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 15050-15071, Year 2020
Publish dateAug 11, 2020 (structure data deposition date)
AuthorsXiao, H.Y. / Li, N. / Duan, J.J. / Jiang, B. / Lu, Z. / Ngu, K. / Tino, J. / Kopcho, L.M. / Lu, H. / Chen, J. ...Xiao, H.Y. / Li, N. / Duan, J.J. / Jiang, B. / Lu, Z. / Ngu, K. / Tino, J. / Kopcho, L.M. / Lu, H. / Chen, J. / Tebben, A.J. / Sheriff, S. / Chang, C.Y. / Yanchunas Jr., J. / Calambur, D. / Gao, M. / Shuster, D.J. / Susulic, V. / Xie, J.H. / Guarino, V.R. / Wu, D.R. / Gregor, K.R. / Goldstine, C.B. / Hynes Jr., J. / Macor, J.E. / Salter-Cid, L. / Burke, J.R. / Shaw, P.J. / Dhar, T.G.M.
External linksJ. Med. Chem. / PubMed:33261314
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-7jra:
HUMAN TNF-ALPHA IN COMPLEX WITH 2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-VGY:
2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsCYTOKINE / TUMOR NECROSIS FACTOR ALPHA / TNF / ASYMMETRIC / PROTEIN-PROTEIN INTERACTION INHIBITOR / INHIBITOR / LYMPHOKINE

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