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77649229900
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S. Wang, R. Beck, A. Burd, T. Blench, F. Marlin, T. Ayele, S. Buxton, C. Dagostin, M. Malic, R. Joshi, J. Barry, M. Sajad, C. Cheung, S. Shaikh, S. Chahwala, C. Chander, C. Baumgartner, H.-P. Holthoff, E. Murray, M. Blackney, and A. Giddings J. Med. Chem. 53 2010 1473
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9
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84937763524
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Please refer to our previous publication where we discussed our hit-to-lead effort, and explained P1, S1-S4 nomenclature as well as 90s loops: D.L. Parker Jr., S. Walsh, Bing Li, E. Kim, A. Sharipour, C. Smith, Y.-H. Chen, R. Berger, B. Harper, T. Zhang, M. Park, M. Shu, J. Wu, J. Xu, S. Dewnani, E.C. Sherer, A. Hruza, P. Reichert, W. Geissler, L. Sonatore, K. Ellsworth, J. Balkovec, W. Greenlee, and H.B. Wood Bioorg. Med. Chem. Lett. 2015 10.1016/j.bmcl.2015.04.025
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Parker, D.L.1
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Li, B.3
Kim, E.4
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Smith, C.6
Chen, Y.-H.7
Berger, R.8
Harper, B.9
Zhang, T.10
Park, M.11
Shu, M.12
Wu, J.13
Xu, J.14
Dewnani, S.15
Sherer, E.C.16
Hruza, A.17
Reichert, P.18
Geissler, W.19
Sonatore, L.20
Ellsworth, K.21
Balkovec, J.22
Greenlee, W.23
Wood, H.B.24
more..
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10
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1642310340
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Compounds were docked into the Factor IXa crystal structure using GlideSP (Maestro Suites 2010 & 2011; Schrödinger, LLC, New York, NY) and then synthetically prioritized according to their overall Glide scores and predicted log D. For reference, see: T.A. Halgren, R.B. Murphy, R.A. Friesner, H.S. Beard, L.L. Frye, W.T. Pollard, and J.L. Banks J. Med. Chem. 47 2004 1750
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Halgren, T.A.1
Murphy, R.B.2
Friesner, R.A.3
Beard, H.S.4
Frye, L.L.5
Pollard, W.T.6
Banks, J.L.7
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11
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12144289984
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R.A. Friesner, J.L. Banks, R.B. Murphy, T.A. Halgren, J.J. Klicic, D.T. Mainz, M.P. Repasky, E.H. Knoll, D.E. Shaw, M. Shelley, J.K. Perry, P. Francis, and P.S. Shenkin J. Med. Chem. 47 2004 1739
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J. Med. Chem.
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Friesner, R.A.1
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Murphy, R.B.3
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Klicic, J.J.5
Mainz, D.T.6
Repasky, M.P.7
Knoll, E.H.8
Shaw, D.E.9
Shelley, M.10
Perry, J.K.11
Francis, P.12
Shenkin, P.S.13
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12
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84890473364
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For Factor Xa X-ray information, see
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For Factor Xa X-ray information, see: J. Meneyrol, M. Follmann, G. Lassalle, V. Wehner, G. Barre, T. Rousseaux, J. Altenburger, F. Petit, Z. Bocskei, H. Schreuder, N. Alet, J. Herault, L. Millet, F. Dol, P. Florian, P. Schaeffer, F. Sadoun, S. Klieber, C. Briot, F. Bono, and J. Herbert J. Med. Chem. 56 2013 9441
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Meneyrol, J.1
Follmann, M.2
Lassalle, G.3
Wehner, V.4
Barre, G.5
Rousseaux, T.6
Altenburger, J.7
Petit, F.8
Bocskei, Z.9
Schreuder, H.10
Alet, N.11
Herault, J.12
Millet, L.13
Dol, F.14
Florian, P.15
Schaeffer, P.16
Sadoun, F.17
Klieber, S.18
Briot, C.19
Bono, F.20
Herbert, J.21
more..
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16
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67651124966
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TGA references
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TGA references: D.V. Kravtsov, A. Matafonov, E.I. Tucker, M.F. Sun, P.N. Walsh, A. Gruber, and D. Gailani Blood 114 2009 452
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Blood
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48949100642
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See the Supporting information for TGA assay protocol
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E. De Smedt, R. Al Dieri, H.M. Spronk, K. Hamulyak, H. ten Cate, and H.C. Hemker Thromb. Haemost. 100 2008 343 See the Supporting information for TGA assay protocol
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D.J.P. Pinto, M.J. Orwat, S. Koch, K.A. Rossi, R.S. Alexander, A. Smallwood, P.C. Wong, A.R. Rendina, J.M. Luettgen, R.M. Knabb, K. He, B. Xin, R.R. Wexler, and P.Y.S. Lam J. Med. Chem. 50 2007 5339
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Luettgen, J.M.9
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He, K.11
Xin, B.12
Wexler, R.R.13
Lam, P.Y.S.14
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