94169-62-7Relevant articles and documents
Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times
Mollica, Luca,Theret, Isabelle,Antoine, Mathias,Perron-Sierra, Fran?oise,Charton, Yves,Fourquez, Jean-Marie,Wierzbicki, Michel,Boutin, Jean A.,Ferry, Gilles,Decherchi, Sergio,Bottegoni, Giovanni,Ducrot, Pierre,Cavalli, Andrea
supporting information, p. 7167 - 7176 (2016/08/24)
Ligand-target residence time is emerging as a key drug discovery parameter because it can reliably predict drug efficacy in vivo. Experimental approaches to binding and unbinding kinetics are nowadays available, but we still lack reliable computational to
Fragment-based discovery of mexiletine derivatives as orally bioavailable inhibitors of urokinase-type plasminogen activator
Frederickson, Martyn,Callaghan, Owen,Chessari, Gianni,Congreve, Miles,Cowan, Suzanna R.,Matthews, Julia E.,McMenamin, Rachel,Smith, Donna-Michelle,Vinkovic, Mladen,Wallis, Nicola G.
, p. 183 - 186 (2008/09/19)
Fragment-based lead discovery has been applied to urokinase-type plasminogen activator (uPA). The (R)-enantiomer of the orally active drug mexiletine 5 (a fragment hit from X-ray crystallographic screening) was the chemical starting point. Structure-aided
ASPARTYL PROTEASE INHIBITORS
-
Page 194-196, (2010/02/05)
The present invention provides compounds having formula (I): wherein R’, R0, R1, X1, R2, R3, R3’, X2, X3, and R4 are as defined herein, and pharmaceuticals compositions thereof. The present invention also provides methods of inhibiting proteases, more specially aspartyl proteases. In certain embodiments, compounds inhibit BACE (β-site APP-cleaving enzyme), and thus are useful in the treatment or prevention of a disease characterized by β-amyloid deposits in the brain (including, but not limited to, Alzheimer’s Disease). The present invention also provides methods for preparing compounds of the invention.