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TitleDiscovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 1078-1101, Year 2016
Publish dateDec 20, 2015 (structure data deposition date)
AuthorsMallinger, A. / Schiemann, K. / Rink, C. / Stieber, F. / Calderini, M. / Crumpler, S. / Stubbs, M. / Adeniji-Popoola, O. / Poeschke, O. / Busch, M. ...Mallinger, A. / Schiemann, K. / Rink, C. / Stieber, F. / Calderini, M. / Crumpler, S. / Stubbs, M. / Adeniji-Popoola, O. / Poeschke, O. / Busch, M. / Czodrowski, P. / Musil, D. / Schwarz, D. / Ortiz-Ruiz, M.J. / Schneider, R. / Thai, C. / Valenti, M. / de Haven Brandon, A. / Burke, R. / Workman, P. / Dale, T. / Wienke, D. / Clarke, P.A. / Esdar, C. / Raynaud, F.I. / Eccles, S.A. / Rohdich, F. / Blagg, J.
External linksJ. Med. Chem. / PubMed:26796641
MethodsX-ray diffraction
Resolution2.36 - 3 Å
Structure data

PDB-5fgk:
CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

PDB-5hbe:
CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-5hbh:
CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-5hbj:
CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-5XG:
8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

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

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-FMT:
FORMIC ACID

ChemComp-HOH:
WATER

ChemComp-5Y6:
8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ChemComp-5Y7:
5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide

ChemComp-5Y8:
8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CDK8 KINASE / CYCLIN C

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