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TitleDiscovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 6176-6193, Year 2012
Publish dateApr 4, 2012 (structure data deposition date)
AuthorsZak, M. / Mendonca, R. / Balazs, M. / Barrett, K. / Bergeron, P. / Blair, W.S. / Chang, C. / Deshmukh, G. / Devoss, J. / Dragovich, P.S. ...Zak, M. / Mendonca, R. / Balazs, M. / Barrett, K. / Bergeron, P. / Blair, W.S. / Chang, C. / Deshmukh, G. / Devoss, J. / Dragovich, P.S. / Eigenbrot, C. / Ghilardi, N. / Gibbons, P. / Gradl, S. / Hamman, C. / Hanan, E.J. / Harstad, E. / Hewitt, P.R. / Hurley, C.A. / Jin, T. / Johnson, A. / Johnson, T. / Kenny, J.R. / Koehler, M.F. / Bir Kohli, P. / Kulagowski, J.J. / Labadie, S. / Liao, J. / Liimatta, M. / Lin, Z. / Lupardus, P.J. / Maxey, R.J. / Murray, J.M. / Pulk, R. / Rodriguez, M. / Savage, S. / Shia, S. / Steffek, M. / Ubhayakar, S. / Ultsch, M. / van Abbema, A. / Ward, S.I. / Xiao, L. / Xiao, Y.
External linksJ. Med. Chem. / PubMed:22698084
MethodsX-ray diffraction
Resolution2.174 - 2.82 Å
Structure data

PDB-4ehz:
The Jak1 kinase domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.174 Å

PDB-4ei4:
JAK1 kinase (JH1 domain) in complex with compound 20
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-4f08:
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Method: X-RAY DIFFRACTION / Resolution: 2.82 Å

PDB-4f09:
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-JAK:
2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-0Q2:
(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol

ChemComp-1RS:
1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / kinase / Transferase-Transferase Inhibitor complex / protein kinase / phospho-transfer catalyst / JAK2 / kinase domain / JH1 domain

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