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Structure paper

TitleNovel Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7840-7856, Year 2020
Publish dateMar 9, 2020 (structure data deposition date)
AuthorsCuozzo, J.W. / Clark, M.A. / Keefe, A.D. / Kohlmann, A. / Mulvihill, M. / Ni, H. / Renzetti, L.M. / Resnicow, D.I. / Ruebsam, F. / Sigel, E.A. ...Cuozzo, J.W. / Clark, M.A. / Keefe, A.D. / Kohlmann, A. / Mulvihill, M. / Ni, H. / Renzetti, L.M. / Resnicow, D.I. / Ruebsam, F. / Sigel, E.A. / Thomson, H.A. / Wang, C. / Xie, Z. / Zhang, Y.
External linksJ. Med. Chem. / PubMed:32584034
MethodsX-ray diffraction
Resolution1.98 Å
Structure data

PDB-6w35:
A new Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-SKV:
2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-SCN:
THIOCYANATE ION

ChemComp-CL:
Unknown entry

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

Source
  • pan troglodytes (chimpanzee)
KeywordsLIPID BINDING PROTEIN / autotaxin

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