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TitleIdentification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 2154-2171, Year 2019
Publish dateJan 17, 2019 (structure data deposition date)
AuthorsSimpson, G.L. / Bertrand, S.M. / Borthwick, J.A. / Campobasso, N. / Chabanet, J. / Chen, S. / Coggins, J. / Cottom, J. / Christensen, S.B. / Dawson, H.C. ...Simpson, G.L. / Bertrand, S.M. / Borthwick, J.A. / Campobasso, N. / Chabanet, J. / Chen, S. / Coggins, J. / Cottom, J. / Christensen, S.B. / Dawson, H.C. / Evans, H.L. / Hobbs, A.N. / Hong, X. / Mangatt, B. / Munoz-Muriedas, J. / Oliff, A. / Qin, D. / Scott-Stevens, P. / Ward, P. / Washio, Y. / Yang, J. / Young, R.J.
External linksJ. Med. Chem. / PubMed:30689376
MethodsX-ray diffraction
Resolution1.86 - 2.33 Å
Structure data

PDB-6npe:
C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-6npu:
C-abl Kinase domain with the activator(cmpd29), N-(1-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)acetamide
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-6npv:
C-abl Kinase domain with the activator(cmpd51), N-(1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl)isonicotinamide
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-STI:
4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE / medication, inhibitor*YM

ChemComp-KWD:
2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-KWV:
~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide

ChemComp-GOL:
GLYCEROL

ChemComp-KWP:
~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / activator / kinase / allosteric / SIGNALING PROTEIN

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