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7
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79851509672
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ROCS: OpenEye Scientific Software: Santa Fe, NM. Virtual hits were comprised of compounds from a 50% sampling of our focused library collection (approximately 200,000 virtual compounds) with a purely shape-matching Tanimoto index of 0.85 or more
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ROCS: OpenEye Scientific Software: Santa Fe, NM. Virtual hits were comprised of compounds from a 50% sampling of our focused library collection (approximately 200,000 virtual compounds) with a purely shape-matching Tanimoto index of 0.85 or more.
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8
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79851512353
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Laird, E.; Topalov, G.; Lyssikatos, J. P.; Welch, M.; Grina, J.; Hansen, J.; Newhouse, B. WO 2006125101
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Laird, E.; Topalov, G.; Lyssikatos, J. P.; Welch, M.; Grina, J.; Hansen, J.; Newhouse, B. WO 2006125101.
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9
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79851507528
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For assay description see: Laird, E.; Lyssikatos, J.; Welch, M.; Grina, J.; Hansen, J.; Newhouse, B.; Olivero, A.; Topolav, G. WO 2006/084015 A2, 2006
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For assay description see: Laird, E.; Lyssikatos, J.; Welch, M.; Grina, J.; Hansen, J.; Newhouse, B.; Olivero, A.; Topolav, G. WO 2006/084015 A2, 2006.
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10
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79851515971
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The homology model was constructed using the program COMPOSER (Tripos Associates, St. Louis MO). The X-ray coordinates of Lck in complex with PP2 (PDB accession code 1QPE ) were chosen as the major template
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The homology model was constructed using the program COMPOSER (Tripos Associates, St. Louis MO). The X-ray coordinates of Lck in complex with PP2 (PDB accession code 1QPE ) were chosen as the major template.
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12
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0031552362
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Binding modes were generated using the program GOLD (v2.2) G. Jones, P. Willett, R.C. Glen, A.R. Leach, and R. Taylor J. Mol. Biol. 267 1997 727
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Jones, G.1
Willett, P.2
Glen, R.C.3
Leach, A.R.4
Taylor, R.5
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13
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48849095518
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J.D. Hansen, J. Grina, B. Newhouse, M. Welch, G. Topalov, N. Littman, M. Callejo, S. Gloor, M. Martinson, E. Laird, B.J. Brandhuber, G. Vigers, T. Morales, R. Woessner, N. Randolph, J. Lyssikatos, and O. Olivero Bioorg. Med. Chem. Lett. 28 2008 4692
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Hansen, J.D.1
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Gloor, S.8
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Brandhuber, B.J.11
Vigers, G.12
Morales, T.13
Woessner, R.14
Randolph, N.15
Lyssikatos, J.16
Olivero, O.17
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14
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27944490693
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A.K. Takle, M.J.B. Brown, S. Davies, D.K. Dean, G. Francis, A. Gaiba, A.W. Hird, F.D. King, P.K. Lovell, A. Naylor, A.D. Reith, J.G. Steadman, and D.M. Wilson Bioorg. Med. Chem. Lett. 16 2006 378
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Takle, A.K.1
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Lovell, P.K.9
Naylor, A.10
Reith, A.D.11
Steadman, J.G.12
Wilson, D.M.13
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15
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79851507779
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The existence of an internal hydrogen bond was later confirmed by X-ray crystallography. Vide infra
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The existence of an internal hydrogen bond was later confirmed by X-ray crystallography. Vide infra.
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16
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0004133516
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Revision A.11 Gaussian Inc. Pittsburgh PA
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Gaussian98, Revision A.11. Frisch, M.J. et al. Gaussian Inc. Pittsburgh PA.
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Gaussian98
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Frisch, M.J.1
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19
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24944516351
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K.F. McClure, Y.A. Abramov, E.R. Laird, J.T. Barberia, W. Cai, T.J. Carty, S.R. Cortina, D.E. Danley, A.J. Dipesa, K.M. Donahue, M.A. Dombroski, N.C. Elliott, C.A. Gabel, S. Han, T.R. Hynes, P.K. LeMotte, M.N. Mansour, E.S. Marr, M.A. Letavic, J. Pandit, D.B. Ripin, F.J. Sweeney, D. Tan, and Y. Tao J. Med. Chem. 48 2005 5728
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McClure, K.F.1
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Cortina, S.R.7
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Donahue, K.M.10
Dombroski, M.A.11
Elliott, N.C.12
Gabel, C.A.13
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Hynes, T.R.15
Lemotte, P.K.16
Mansour, M.N.17
Marr, E.S.18
Letavic, M.A.19
Pandit, J.20
Ripin, D.B.21
Sweeney, F.J.22
Tan, D.23
Tao, Y.24
more..
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20
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33645941402
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Interaction potentials were the averaged energy for a water molecule interacting with the hinge acceptor of the inhibitor as computed via Monte Carlo simulation using the OPLS potential function and the TIP4P water model: W.L. Jorgensen, and J. Tirado-Rives J. Am. Chem. Soc. 110 1988 1657
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Jorgensen, W.L.1
Tirado-Rives, J.2
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22
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79851508574
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Coordinates for the B-Raf crystal structure have been deposited in the PDB: accession code 3PSB
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Coordinates for the B-Raf crystal structure have been deposited in the PDB: accession code 3PSB.
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23
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0036127307
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D.K. Dalvie, A.S. Kalgutkar, S.C. Khojasteh-Bakht, R.S. Obach, and J.P. O'Donnell Chem. Res. Toxicol. 15 2002 269
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O'Donnell, J.P.5
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24
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79851512037
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Calculation of partial atomic charges for the furopyridine template resulted in -0.67 for the pyridyl nitrogen
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Calculation of partial atomic charges for the furopyridine template resulted in -0.67 for the pyridyl nitrogen.
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25
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79851510939
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Miknis, G.; Lyssikatos, J. P.; Laird, E.; Tarlton, E.; Buckmelter, A. J.; Ren, L.; Rast, B.; Schlachter, S. T.; Wenglowsky, S. M. US 2007049603
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Miknis, G.; Lyssikatos, J. P.; Laird, E.; Tarlton, E.; Buckmelter, A. J.; Ren, L.; Rast, B.; Schlachter, S. T.; Wenglowsky, S. M. US 2007049603.
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0032575201
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C. Blackburn, B. Guan, P. Fleming, K. Shiosaki, and S. Tsai Tetrahedron Lett. 39 1998 3635
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30
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79851515916
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2OTBS in the presence of a catalytic amount of TsOH
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2OTBS in the presence of a catalytic amount of TsOH.
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33
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32344445266
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H. Kumpulainen, N. Mähönen, M.-L. Laitinen, M. Jaurakkajärvi, H. Raunio, R.O. Juvonen, J. Vepsäläinen, T. Järvinen, and J. Rautio J. Med. Chem. 49 2006 1207
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79851511778
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L. Ren, S. Wenglowsky, G. Miknis, B. Rast, A.J. Buckmelter, R.J. Ely, S. Schalachter, E.R. Laird, N. Randolph, M. Callejo, M. Martinson, S. Galbrainth, B.J. Brandhuber, G. Viger, W.C. Voegtli, T. Morales, and J. Lyssikatos Bioorg. Med. Chem. Lett. 21 2011 1243
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Viger, G.14
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Morales, T.16
Lyssikatos, J.17
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