Table 2 AhR binders and their experimental and predicted log(1/EC 50 )
From: Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding
Chemical name | Experimental log(1/EC50) | Predicted log(1/EC50) | ||||
|---|---|---|---|---|---|---|
2 ppm × 2 ppm × 0.5Å | 10 ppm × 10 ppm × 0.5Å | PLS-KNNconsensus from II and III | ||||
IPLS | IIKNN | IIIPLS | IVKNN | |||
3,3',4,4'-Tetrachlorobiphenyl | 6.15 | 6.02 | 5.50 | 6.49 | 5.75 | 6.00 |
2,3,4,4'-Tetrachlorobiphenyl | 4.55 | 5.27 | 5.35 | 5.15 | 5.28 | 5.25 |
3,3',4,4',5-Pentachlorobiphenyl | 6.89 | 5.06 | 5.11 | 5.96 | 5.63 | 5.54 |
2',3,4,4',5-Pentachlorobiphenyl | 4.85 | 4.77 | 5.26 | 4.23 | 5.11 | 4.75 |
2,3,3',4,4'-Pentachlorobiphenyl | 5.37 | 5.59 | 5.64 | 5.07 | 5.38 | 5.36 |
2,3',4,4',5-Pentachlorobiphenyl | 5.04 | 5.47 | 5.47 | 4.74 | 5.29 | 5.11 |
2,3,4,4',5-Pentachlorobiphenyl | 5.39 | 4.81 | 4.78 | 5.53 | 5.14 | 5.16 |
2,3,3',4,4',5-Hexachlorobiphenyl | 5.15 | 5.33 | 5.22 | 5.61 | 5.19 | 5.42 |
2,3',4,4',5,5'-Hexachlorobiphenyl | 4.80 | 5.16 | 5.41 | 4.80 | 5.36 | 5.11 |
2,3,3'4,4',5'-Hexachlorobiphenyl | 5.33 | 5.23 | 5.12 | 5.07 | 5.37 | 5.10 |
2,2',4,4'-Tetrachlorobiphenyl | 3.89 | 5.22 | 4.83 | 4.49 | 4.94 | 4.66 |
2,2',4,4'5,5'-Hexachlorobiphenyl | 4.10 | 4.41 | 5.05 | 3.50 | 4.85 | 4.28 |
2,3,4,5-Tetrachlorobiphenyl | 3.85 | 5.55 | 5.20 | 5.35 | 5.29 | 5.28 |
2,3',4,4',5',6-Hexachlorobiphenyl | 4.00 | 5.44 | 5.23 | 4.37 | 4.90 | 4.80 |
4'-Hydroxy-2,3,4,5-tetrachlorobiphenyl | 4.05 | 5.88 | 5.05 | 5.07 | 4.86 | 5.07 |
4'-Methyl-2,3,4,5-tetrachlorobiphenyl | 4.51 | 5.21 | 5.27 | 5.13 | 4.86 | 5.20 |
4'-Fluoro-2,3,4,5-tetrachlorobiphenyl | 4.60 | 5.13 | 4.92 | 4.37 | 4.67 | 4.65 |
4'-Methoxy-2,3,4,5-tetrachlorobiphenyl | 4.80 | 5.35 | 5.15 | 4.32 | 4.74 | 4.74 |
4'-Acetyl-2,3,4,5-tetrachlorobiphenyl | 5.17 | 5.00 | 4.87 | 4.14 | 4.98 | 4.51 |
4'-Cyano-2,3,4,5-tetrachlorobiphenyl | 5.27 | 5.48 | 5.05 | 4.29 | 4.78 | 4.67 |
4'-Ethyl-2,3,4,5-tetrachlorobiphenyl | 5.46 | 5.13 | 5.06 | 4.50 | 4.82 | 4.78 |
4'-Bromo-2,3,4,5-tetrachlorobiphenyl | 5.60 | 5.42 | 5.34 | 5.27 | 5.51 | 5.31 |
4'-Iodo-2,3,4,5-tetrachlorobiphenyl | 5.82 | 5.53 | 5.16 | 5.88 | 5.84 | 5.52 |
4'-isopropyl-2,3,4,5-tetrachlorobiphenyl | 5.89 | 5.77 | 5.45 | 5.07 | 4.75 | 5.26 |
4'-Trifluromethyl-2,3,4,5-tetrachlorobiphenyl | 6.43 | 5.42 | 5.25 | 4.46 | 4.80 | 4.86 |
3'-Nitro-2,3,4,5-tetrachlorobiphenyl | 4.85 | 5.51 | 5.27 | 5.07 | 4.75 | 5.17 |
4'-N-Acetylamino-2,3,4,5-tetrachlorobiphenyl | 5.09 | 5.26 | 4.87 | 5.09 | 4.96 | 4.98 |
4'-Phenyl-2,3,4,5-tetrachlorobiphenyl | 5.18 | 4.74 | 5.03 | 4.69 | 5.01 | 4.86 |
4'-t-Butyl-2,3,4,5-tetrachlorobiphenyl | 5.17 | 5.12 | 5.34 | 4.71 | 4.89 | 5.03 |
4'-n-Butyl-2,3,4,5-tetrachlorobiphenyl | 5.13 | 5.12 | 5.13 | 5.44 | 4.93 | 5.29 |
2,3,7,8-Tetrachlorodibenzo-p-dioxin | 8.00 | 8.27 | 7.66 | 7.10 | 7.28 | 7.38 |
1,2,3,7,8-Pentachlorodibenzo-p-dioxin | 7.10 | 6.10 | 6.73 | 6.43 | 5.99 | 6.58 |
2,3,6,7-Tetrachlorodibenzo-p-dioxin | 6.80 | 6.56 | 6.76 | 5.92 | 5.96 | 6.34 |
2,3,6-Trichlorodibenzo-p-dioxin | 6.66 | 6.31 | 6.67 | 5.85 | 5.90 | 6.26 |
1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin | 6.55 | 5.83 | 6.10 | 5.84 | 5.69 | 5.97 |
1,3,7,8-Tetrachlorodibenzo-p-dioxin | 6.10 | 6.22 | 6.68 | 6.03 | 6.12 | 6.36 |
1,2,4,7,8-Pentachlorodibenzo-p-dioxin | 5.96 | 5.99 | 6.46 | 5.41 | 5.86 | 5.94 |
1,2,3,4-Tetrachlorodibenzo-p-dioxin | 5.89 | 4.39 | 5.44 | 5.96 | 5.87 | 5.70 |
2,3,7-Trichlorodibenzo-p-dioxin | 7.15 | 6.72 | 6.84 | 6.69 | 7.37 | 6.77 |
2,8-Dichlorodibenzo-p-dioxin | 5.50 | 5.73 | 6.04 | 7.83 | 7.94 | 6.94 |
1,2,3,4,7-Pentachlorodibenzo-p-dioxin | 5.19 | 5.68 | 6.02 | 5.69 | 5.95 | 5.86 |
1,2,4-Trichlorodibenzo-p-dioxin | 4.89 | 5.46 | 5.90 | 6.12 | 5.99 | 6.01 |
1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin | 5.00 | 6.78 | 7.76 | 4.77 | 5.74 | 6.27 |
1-Chlorodibenzo-p-dioxin | 4.00 | 5.97 | 6.09 | 6.44 | 6.54 | 6.28 |
2,3,7,8-Tetra bromodibenzo-p-dioxin | 8.82 | 9.29 | 8.61 | 9.86 | 8.43 | 9.24 |
2,3-Dibromo-7,8-dichlorodibenzo-p-dioxin | 8.83 | 8.56 | 8.43 | 8.55 | 8.15 | 8.49 |
2,8-Dibromo-3,7-dichlorodibenzo-p-dioxin | 9.35 | 7.54 | 7.86 | 6.87 | 7.06 | 7.37 |
2-Bromo-3,7,8-trichlorodibenzo-p-dioxin | 7.94 | 8.31 | 8.05 | 7.26 | 7.40 | 7.66 |
1,3,7,8,9-Pentabromodibenzo-p-dioxin | 7.03 | 7.25 | 7.99 | 7.53 | 8.29 | 7.76 |
1,3,7,8,-Tetrabromodibenzo-p-dioxin | 8.70 | 7.38 | 8.51 | 8.22 | 8.48 | 8.37 |
1,2,4,7,8-Pentabromodibenzo-p-dioxin | 7.77 | 7.31 | 8.06 | 9.20 | 8.24 | 8.63 |
1,2,3,7,8-Pentabromodibenzo-p-dioxin | 8.18 | 8.31 | 8.65 | 8.40 | 8.57 | 8.53 |
2,3,7-Tribromodibenzo-p-dioxin | 8.93 | 8.10 | 8.40 | 8.23 | 8.42 | 8.32 |
2,7-Dibromodibenzo-p-dioxin | 7.81 | 7.48 | 7.36 | 7.07 | 8.06 | 7.22 |
2-Bromodibenzo-p-dioxin | 6.53 | 6.67 | 7.03 | 8.22 | 7.73 | 7.63 |
2-Chlorodibenzofuran | 3.55 | 3.94 | 4.48 | 3.76 | 3.78 | 4.12 |
3-Chlorodibenzofuran | 4.38 | 5.13 | 5.01 | 5.75 | 5.89 | 5.38 |
4-Chlorodibenzofuran | 3.00 | 5.20 | 4.54 | 4.80 | 5.37 | 4.67 |
2,3-Dichlorodibenzofuran | 5.33 | 5.29 | 4.77 | 5.68 | 5.71 | 5.23 |
2,6-Dichlorodibenzofuran | 3.61 | 5.03 | 4.85 | 3.50 | 4.14 | 4.18 |
2,8-Dichlorodibenzofuran | 3.59 | 4.21 | 4.77 | 3.76 | 3.88 | 4.27 |
1,3,6-Trichlorodibenzofuran | 5.36 | 6.28 | 6.21 | 5.70 | 5.57 | 5.96 |
1,3,8-Trichlorodibenzofuran | 4.07 | 5.80 | 5.82 | 5.28 | 5.40 | 5.55 |
2,3,4-Trichlorodibenzofuran | 4.72 | 6.78 | 5.80 | 5.73 | 5.83 | 5.77 |
2,3,8-Trichlorodibenzofuran | 6.00 | 5.58 | 5.07 | 5.63 | 5.59 | 5.35 |
2,6,7 -Trichlorodibenzofuran | 6.35 | 5.64 | 5.29 | 5.38 | 4.98 | 5.34 |
2,3,4,6-Tetrachlorodibenzofuran | 6.46 | 5.95 | 5.86 | 6.68 | 5.56 | 6.27 |
2,3,4,8-Tetrachlorodibenzofuran | 6.70 | 6.19 | 5.84 | 5.55 | 5.38 | 5.70 |
1,3,6,8-Tetrachlorodibenzofuran | 6.66 | 5.63 | 5.52 | 6.36 | 5.92 | 5.94 |
2,3,7,8-Tetrachlorodibenzofuran | 7.39 | 6.96 | 6.54 | 7.18 | 6.84 | 6.86 |
1,2,4,8-Tetrachlorodibenzofuran | 5.00 | 5.16 | 5.32 | 4.19 | 4.90 | 4.76 |
1,2,4,6,7-Pentachlorodibenzofuran | 7.17 | 5.65 | 5.50 | 5.82 | 5.54 | 5.66 |
1,2,4,7,9-Pentachlorodibenzofuran | 4.70 | 6.82 | 6.34 | 5.22 | 5.40 | 5.78 |
1,2,3,4,8-Pentachlorodibenzofuran | 6.92 | 6.42 | 5.74 | 5.49 | 5.21 | 5.62 |
1,2,3,7,8-Pentachlorodibenzofuran | 7.13 | 7.03 | 6.56 | 6.96 | 7.19 | 6.76 |
1,2,4,7,8-Pentachlorodibenzofuran | 5.89 | 5.94 | 5.57 | 6.32 | 5.94 | 5.95 |
2,3,4,7,8-Pentachlorodibenzofuran | 7.82 | 6.42 | 6.42 | 7.08 | 6.80 | 6.75 |
1,2,3,4,7,8-Hexachlorodibenzofuran | 6.64 | 6.61 | 6.06 | 7.22 | 6.95 | 6.64 |
1,2,3,6,7,8-Hexachlorodibenzofuran | 6.57 | 7.22 | 6.78 | 6.67 | 6.47 | 6.73 |
1,2,4,6,7,8-Hexachlorodibenzofuran | 5.08 | 6.58 | 5.83 | 6.53 | 5.70 | 6.18 |
2,3,4,6,7,8-Hexachlorodibenzofuran | 7.33 | 7.93 | 6.85 | 7.73 | 6.60 | 7.29 |
2,3,6,8-Tetrachlorodibenzofuran | 6.66 | 5.39 | 5.23 | 5.58 | 5.42 | 5.41 |
1,2,3,6-Tetrachlorodibenzofuran | 6.46 | 4.93 | 5.36 | 6.17 | 5.85 | 5.77 |
1,2,3,7-Tetrachlorodibenzofuran | 6.96 | 6.93 | 6.57 | 7.00 | 7.22 | 6.79 |
1,3,4,7,8-Pentachlorodibenzofuran | 6.70 | 6.82 | 6.59 | 6.60 | 6.53 | 6.60 |
2,3,4,7,9-Pentachlorodibenzofuran | 6.70 | 6.54 | 6.34 | 7.29 | 6.99 | 6.82 |
1,2,3,7,9-Pentachlorodibenzofuran | 6.40 | 6.32 | 6.40 | 6.69 | 6.94 | 6.55 |
H | 3.00 | 3.53 | 4.46 | 3.98 | 3.95 | 4.22 |
2,3,4,7-Tetrachlorodibenzofuran | 7.60 | 6.08 | 6.44 | 6.37 | 6.29 | 6.41 |
1,2,3,7-Tetrachlorodibenzofuran | 6.96 | 6.97 | 6.59 | 7.00 | 7.17 | 6.80 |
1,3,4,7,8-Pentachlorodibenzofuran | 6.70 | 6.84 | 6.58 | 6.62 | 6.52 | 6.60 |
2,3,4,7,9-Pentachlorodibenzofuran | 6.70 | 6.52 | 6.36 | 7.23 | 6.96 | 6.80 |
1,2,3,7,9-Pentachlorodibenzofuran | 6.40 | 6.38 | 6.41 | 6.68 | 6.94 | 6.55 |
1,2,4,6,8-Pentachlorodibenzofuran | 5.51 | 5.81 | 5.61 | 3.30 | 4.80 | 4.46 |