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TitleDiscovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 555-562, Year 2021
Publish dateMar 9, 2021 (structure data deposition date)
AuthorsVeerman, J.J.N. / Bruseker, Y.B. / Damen, E. / Heijne, E.H. / van Bruggen, W. / Hekking, K.F.W. / Winkel, R. / Hupp, C.D. / Keefe, A.D. / Liu, J. ...Veerman, J.J.N. / Bruseker, Y.B. / Damen, E. / Heijne, E.H. / van Bruggen, W. / Hekking, K.F.W. / Winkel, R. / Hupp, C.D. / Keefe, A.D. / Liu, J. / Thomson, H.A. / Zhang, Y. / Cuozzo, J.W. / McRiner, A.J. / Mulvihill, M.J. / van Rijnsbergen, P. / Zech, B. / Renzetti, L.M. / Babiss, L. / Muller, G.
External linksAcs Med. Chem. Lett. / PubMed:33859795
MethodsX-ray diffraction
Resolution1.97 - 1.98 Å
Structure data

PDB-7nth:
Structure of TAK1 in complex with compound 54
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-7nti:
Structure of TAK1 in complex with compound 22
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-URW:
2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-UWZ:
~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Kinase / inhibitor

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