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X. Jiao, D.J. Kopecky, J. Liu, J. Liu, J.C. Jaen, M.G. Cardozo, R. Sharma, N. Walker, H. Wesche, S. Li, E. Farrelly, S.H. Xiao, Z. Wang, and F. Kayser Bioorg. Med. Chem. Lett. 22 2012 6212
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84872971315
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as well as synthesis of key intermediates and final compounds are described therein
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Crew, A. P.; Jin, M.; Kadalbajoo, M.; Kleinberg, A.; Mulvihill, M. J.; Wang, J. US 20090286768. Detailed biochemical assay and cellular mechanistic assay protocols, as well as synthesis of key intermediates and final compounds are described therein.
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US 20090286768. Detailed Biochemical Assay and Cellular Mechanistic Assay Protocols
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Crew, A.P.1
Jin, M.2
Kadalbajoo, M.3
Kleinberg, A.4
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67650763061
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C. Laurence, K.A. Brameld, J. Graton, J.Y. Le Questel, and E. Renault J. Med. Chem. 52 2009 4073
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Laurence, C.1
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84872945088
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The calculations were performed with Jaguar program version 6.5 licensed from Schrodinger, Inc., Poland, OR.
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The calculations were performed with Jaguar program version 6.5 licensed from Schrodinger, Inc., Poland, OR. The B3LYP functional and 6-31G basis set were used. To obtain the free state conformation of a compound, the geometrical optimizations with multiple starting points were performed.
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84872914935
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note
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2 = 0.76).
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20
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84872953411
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note
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Compound 42 showed >80% inhibition to following kinases (other than ACK1) when screened at 1.0 μM against 216 kinases: BLK, FGR, FRK, FYN, HCK, LCK, LYNB, SRC, SRMS, TEC, TXK, YES.
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84872965767
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note
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Selectivity score is a quantitative measure of compound selectivity. It is calculated as such: selectivity score = (number of hits)/(number of assays). S(10) is calculated using 10% control as a potency threshold: S(10) = (number of kinases with % control <10)/(number of kinases tested). Further information regarding to selectivity score is available at http://www.kinomescan.com.
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