W. Li et al./ Bioorg. Med. Chem. 14(2006)601-610 Table 1. Structures and binding affinities in the training set and test set △ Ki(nM) 122 244 十++ 234568911 HHHHHHHHH 0.95±0.04 0.86±0.20 200000200022222222211 3.26±0.12 n.OH 即P 6.96±0.85 2.72±0.39 B4518902346 PM 2.38±0.37 HoooNN L57±0.80 0.68±0.30 H 0.29±0.10 0.30±0.20 iBu L.39±0.14 6.33±040 NH-l.Hex 8.13±2.67 44±0.0 n-Hept 5.6l±0.37 1243 000 191±3.9 Test set ocHH NO 61±045 161583 0202 B1HH 430 n-Pr 1.60±0.28Table 1. Structures and binding affinities in the training set and test set Compound n R1 R2 Ki (nM) Training set 1 2 H H 1.42 ± 0.17 2 2 H Cl 2.41 ± 0.22 3 2 H NO2 2.14 ± 0.34 4 2 H NH2 0.95 ± 0.04 5 0 H H 0.86 ± 0.20 6 0 H Cl 0.66 ± 0.05 8 0 H NH2 0.63 ± 0.10 9 0 H OH 3.26 ± 0.12 10 0 H m-OH 2.74 ± 0.74 11 2 H H 0.49 ± 0.00 13 0 n-Bu n-Bu 6.96 ± 0.85 14 0 n-Pr n-Pr 2.72 ± 0.39 15 0 n-Pr CPM 2.38 ± 0.37 17 2 O Et 1.57 ± 0.80 18 2 O Pr 0.85 ± 0.40 19 2 O Bu 0.68 ± 0.30 20 2 NH Me 0.29 ± 0.10 22 2 NH Pr 0.25 ± 0.10 23 2 NH n-Bu 0.30 ± 0.20 24 2 NH i-Bu 1.39 ± 0.14 26 2 O NH–n-Bu 6.33 ± 0.40 27 2 O NH–n-Hex 8.13 ± 2.67 29 1 NH n-Pen 1.44 ± 0.04 30 1 NH n-Hept 5.61 ± 0.37 31 0 O n-Hept 21.89 ± 7.11 32 0 O Bn 10.33 ± 0.66 34 0 O (CH2)4Ph 6.18 ± 0.47 35 0 O p-MeO–Bn 2.11 ± 0.35 36 10.1 ± 0.65 38 CH3 H 183 ± 16 39 H Pr 191 ± 3.9 Test set 7 0 H NO2 1.61 ± 0.45 12 2 n-Bu n-Bu 4.80 ± 0.02 16 0 Bn CPM 3.91 ± 0.60 21 2 NH Et 0.28 ± 0.10 25 2 O NH–Et 12.32 ± 1.29 28 1 NH n-Pr 1.60 ± 0.28 33 0 O (CH2)2Ph 2.21 ± 0.35 37 H H 120 ± 9.6 W. Li et al. / Bioorg. Med. Chem. 14 (2006) 601–610 603