Before the production, a 500 step SD minimization and a 100 ps equilibration is run as described above for the protein preparation simulations. used for the treatment of TBI. Recently, we have evaluated a collection of mGluR5 PAMs for their neuroprotective activities.28 Our results indicated that DFB demonstrated the most promising activities, with the potency of 136 are given in hertz. Proton chemical shifts are reported relative to residual solvent peak (CDCl3 at 7.26 ppm, CD3OD at 3.31 ppm, and DMSO-= 6.8 Hz, 1H), 8.15-8.17 (d, = 7.2 Hz, AZD1208 2H), 12.27 (br s, 2H); 13C NMR (100 MHz, CDCl3) 113.8, 122.0, 128.7, 128.8, 134.8, 149.3, 168.8; ESMS (M + H+) calcd for C14H12N3O 238.0, found 238.0. 4.2. = 8.0 Hz, 1H), 12.37 (br s, 2H); 13C NMR (100 MHz, CDCl3) 114.3, 121.9, 127.6, 129.8, 130.2, 130.7, 131.9, 135.7, 136.2, 147.6, 167.6; ESMS (M + H+) calcd for C14H11ClN3O 272.0, found 272.0. 4.4. 3.2 Hz, 2H), 7.46-7.47 (d, 3.2 Hz, 2H), 7.71-7.85 (m, 4H), 12.38 (br s, 2H); 13C NMR (100 MHz, CDCl3) 114.1, 122.0 (2C), 126.8, 129.4 (2C), 130.8 (2C), 132.9 (2C), 135.2, 136.1, 148.1, 168.9; ESMS (M + H+) calcd for C15H11F3N3O 306.0, found 306.0. 4.5. = 8.0 Hz, 1H), 7.62-7.63 (d, = 8.0 Hz, 1H), 8.10-8.12 (d, = 8.0 Hz, 1H), 8.18 (s, 1H), 12.45 (br s, 2H); 13C NMR (100 MHz, CDCl3) 112.8, 122.2, 127.2, 128.3, 130.4, 131.4, 132.4, 133.2, 138.3, 150.8, 169.2; ESMS (M + H+) calcd for C14H11ClN3O 272.0, found 272.0. 4.7. 3-Chloro-= 7.8 Hz, 1H), 7.81 (d, = 8.0 Hz, 1H), 7.72 (d, = 7.3 Hz, 1H), 7.60 (dd, = 19.4, 7.7 Hz, 2H), 7.50 (dd, = 14.6, 7.3 Hz, 2H), 7.37 (t, = 7.5 Hz, 1H). 13C NMR (100 MHz, DMSO-7.2, 1H), 7.93-7.95 (d, 7.2, 2H), 7.74-7.78 (m, 1H), 7.45 (s, 2H), 7.19 (s, 2H); 13C NMR (100 MHz, DMSO-8.0 Hz, 1H), 8.38-8.40 (d, 8.0 Hz, 2H), 8.54-8.56 (d, 6.8 Hz, 2H), 8.97 (s, 1H), 12.63 (br Rabbit polyclonal to ZNF544 AZD1208 s, 2H); 13C NMR (100 MHz, CDCl3) 112.4, 122.9, 123.5, 126.1, 130.3, 130.9, AZD1208 135.0, 139.3, 148.1, 152.6, 170.3; ESMS (M + H+) calcd for C14H11N4O3 283.0, found 283.0. 4.11. = 8.8 Hz, 2H), 8.14-8.16 (d, = 8.8 Hz, 2H), 12.50 (br s, 2H); 13C NMR (100 MHz, CDCl3) 113.2, 122.3, 128.7, 130.7, 133.3, 134.8, 137.0, 150.6, 169.3; ESMS (M + H+) calcd for C14H11ClN3O 272.0, found 272.0. 4.14. 8.0 Hz, 1H), 8.38-8.40 (d, 8.0 Hz, 2H), 8.54-8.56 (d, 6.8 Hz, 2H), 8.97 (s, 1H), 12.63 (br s, 2H); 13C NMR (100 MHz, CDCl3) 112.4, 122.9, 123.5, 126.1, 130.3, 130.9, 135.0, 139.3, 148.1, 152.6, 170.3; ESMS (M + H+) calcd for C14H11N4O3 283.0, found 283.0. 4.16. 8.0 Hz, 2H), 7.11 (m, 2H), 7.45 (m, 2H), 8.12-8.14 (d, = 8.0 Hz, 2H), 12.18 (br s 2H); 13C NMR (100 MHz, CDCl3) 55.8, 113.9 (2C), 114.1 (2C), 121.6 (2C), 130.7 (2C), 135.5, 162.8, 167.4; ESMS (M + H+) calcd for C15H13N3O2 268.0, found 268.0. 4.17. = 4.8 Hz, 2H), 8.01-7.99 (d, = 4.8 Hz, 2H), 7.45-7.44 (m, 2H), 7.20-7.19 (m, 2H). 13C NMR (100 MHz, DMSO-= 6.8 Hz, 1H), 7.11-7.12 (d, = 2.4 Hz, 2H), 7.32 (t, 8.0 Hz, 1H), 7.39-7.41 (m, 2H), 7.48 ( m, 3H), 12.19 ( s, 2H ); 13C NMR (100 MHz, CDCl3) 39.3, 112.0, 114.2, 116.4, 121.7, 129.4, 134.5, 148.4, 150.7, 168.1; ESMS (M + H+) calcd for C16H17N4O 281.1, found 281.1. 4.19. = 8.0 Hz, 2H), 7.59-7.61 (d, = 8.0 Hz, 2H), 7.98 (s, 2H), 8.68 (s, 2H), 12.83 (br s, 2H); 13C NMR (100 MHz, CDCl3) 125.3, 125.5, 129.1, 130.9, 136.9, 137.3, 153.9, 167.6; ESMS (M + H+) calcd for C14H10Cl2N3O 306.0, found 306.0. 4.22. = 2.4 Hz, 2H), 7.79 (m, 1H), 7.84 (m, 1H), 7.90 (s, 1H), 12.46 (br s, 2H); 13C NMR (100 MHz, CDCl3) 56.6, 112.4 (2C), 113.3, 120.4 (2C), 122.3 (2C), 128.0, 133.2, 134.0, 140.8, 150.4, 156.2, 168.9, ESMS (M + H+) calcd for C15H15N4O4 347.0, found 347.0. 4.24. (J.