Supplementary Table 1. In Vitro Characteristics of Selected Chemicals with Docking Score Order 1-50.
| Lab No.* | Docking score | ChemBridge ID | MW | Relative inhibition† | Dil-LDL uptake‡ | Amount of the LDLR§ | Amount of PCSK9§ |
|---|---|---|---|---|---|---|---|
| CBC_1 | 28.40 | 5323858 | 348.5 | 36.8% | 1.55 | 1.72 | 0.97 |
| CBC_2 | 27.26 | 5422509 | 419.5 | 49.7% | 1.97 | 1.58 | 0.97 |
| CBC_3 | 27.12 | 5423970 | 389.5 | 43.9% | 1.85 | 1.42 | 0.53 |
| CBC_4 | 28.18 | 5428460 | 400.5 | 31.7% | 1.35 | 0.93 | 0.60 |
| CBC_5 | 27.15 | 5573554 | 276.3 | 10.7% | 1.08 | 1.03 | 0.29 |
| CBC_6 | 27.20 | 5646807 | 393.5 | 17.2% | 0.85 | 0.91 | 0.68 |
| CBC_7 | 27.00 | 5679233 | 405.5 | 12.6% | 1.11 | 0.77 | 0.75 |
| CBC_8 | 28.45 | 5781565 | 415 | 37.3% | 1.49 | 1.40 | 1.07 |
| CBC_9 | 28.82 | 5834186 | 445.5 | 12.9% | 0.90 | 0.84 | 0.57 |
| CBC_10 | 27.78 | 5851930 | 404.5 | 9.9% | 0.85 | 0.93 | 0.76 |
| CBC_11 | 27.27 | 5862390 | 397.3 | 4.5% | 0.94 | 0.81 | 0.49 |
| CBC_12 | 28.36 | 5865258 | 430.2 | -2.0% | 1.08 | 0.74 | 0.68 |
| CBC_13 | 28.17 | 6577494 | 455.6 | 41.4% | 1.66 | 1.77 | 1.54 |
| CBC_14 | 27.13 | 6578587 | 442.6 | 46.6% | 2.26 | 1.20 | 1.90 |
| CBC_15 | 27.10 | 6579857 | 379.5 | 22.9% | 1.41 | 1.44 | 1.07 |
| CBC_16 | 27.37 | 7000500 | 388.5 | 14.1% | 1.01 | 0.26 | 0.01 |
| CBC_17 | 28.26 | 7011653 | 327.5 | 45.0% | 1.56 | 0.92 | 1.11 |
| CBC_18 | 27.90 | 7017850 | 299.4 | 49.9% | 1.56 | 0.69 | 0.98 |
| CBC_19 | 27.50 | 7021996 | 341.5 | 38.3% | 1.59 | 1.37 | 1.20 |
| CBC_20 | 29.19 | 7300311 | 380.5 | -1.6% | 1.05 | 0.87 | 0.86 |
| CBC_21 | 28.47 | 7319736 | 355.9 | 47.5% | 1.36 | 1.09 | 0.72 |
| CBC_22 | 27.42 | 7497360 | 449.6 | 11.6% | 0.97 | 1.19 | 1.23 |
| CBC_23 | 27.95 | 7596514 | 463.6 | 11.7% | 0.87 | 1.15 | 0.99 |
| CBC_24 | 27.52 | 7597336 | 422.6 | 12.9% | 0.80 | 0.80 | 0.75 |
| CBC_25 | 27.75 | 7682179 | 484 | 12.1% | 1.06 | 1.18 | 0.66 |
| CBC_26 | 27.48 | 7732594 | 385.4 | 53.4% | 0.94 | 0.56 | 0.59 |
| CBC_27 | 27.31 | 7736937 | 376.4 | 14.4% | 0.95 | 0.88 | 0.86 |
| CBC_28 | 28.26 | 7796312 | 416.5 | -4.5% | 0.90 | 0.79 | 0.98 |
| CBC_29 | 27.12 | 7877851 | 416.5 | 3.3% | 0.76 | 1.32 | 0.74 |
| CBC_30 | 27.83 | 7883245 | 408.3 | 20.2% | 0.95 | 1.10 | 1.34 |
| CBC_31 | 27.05 | 7891362 | 354.4 | 13.0% | 0.87 | 0.87 | 0.91 |
| CBC_32 | 27.04 | 7922733 | 385.8 | 19.0% | 0.81 | 0.64 | 0.20 |
| CBC_33 | 28.85 | 7925242 | 341.5 | 52.7% | 1.85 | 1.86 | 1.80 |
| CBC_34 | 27.05 | 7925467 | 382.4 | -2.5% | 0.73 | 0.87 | 0.52 |
| CBC_35 | 27.18 | 7926470 | 386.9 | -12.0% | 0.99 | 0.87 | 0.10 |
| CBC_36 | 29.63 | 7926604 | 371.5 | 49.3% | 1.69 | 1.57 | 1.22 |
| CBC_37 | 27.06 | 7941561 | 416.6 | 11.3% | 0.99 | 0.29 | 0.29 |
| CBC_38 | 28.99 | 7949973 | 437.5 | -3.2% | 0.95 | 1.37 | 0.40 |
| CBC_39 | 27.87 | 7962923 | 432.9 | 10.0% | 1.05 | 0.81 | 1.01 |
| CBC_40 | 29.17 | 7966968 | 383.5 | 39.9% | 1.57 | 1.08 | 1.00 |
| CBC_41 | 27.18 | 7968349 | 372.5 | 12.6% | 1.09 | 0.76 | 0.55 |
| CBC_42 | 28.00 | 7969162 | 453.5 | 33.6% | 1.07 | 0.93 | 0.81 |
| CBC_43 | 27.40 | 7983219 | 430.9 | 31.4% | 1.49 | 1.04 | 0.80 |
| CBC_44 | 27.58 | 7984456 | 405.9 | 18.2% | 1.46 | 1.43 | 1.15 |
| CBC_45 | 28.76 | 7990813 | 440.5 | -6.5% | 1.08 | 0.83 | 0.98 |
| CBC_46 | 27.70 | 7998682 | 384.4 | 30.9% | 1.15 | 0.92 | 0.76 |
| CBC_47 | 27.38 | 9024196 | 384.5 | 22.9% | 1.31 | 0.99 | 0.68 |
| CBC_48 | 27.11 | 9025824 | 346.5 | 25.0% | 1.09 | 1.08 | 0.67 |
| CBC_49 | 27.63 | 9070071 | 371.5 | 30.5% | 1.39 | 1.43 | 1.64 |
| CBC_50 | 27.47 | 9148410 | 415.5 | 38.7% | 1.39 | 1.17 | 1.15 |
MW, molecular weight; LDL, low density lipoprotein; LDLR, LDL receptor; PCSK9, proprotein convertase subtilisin/kexin type 9.
*Lab No. is arbitrarily denoted according to the order of the ChemBridge ID number, †Relative inhibition represents the difference in percentile between the intensity of PCSK9-LDLR in the presence of the chemical and that in the presence of the vehicle (DMSO), which was set as 100%, ‡Dil-LDL uptake denotes the factor of the mean fluorescence intensity in HepG2 cells treated with each chemical compared to that in cells treated with the vehicle, §The amount of LDLR or PCSK9 denotes the factor of the signal for LDLR or PCSK9, respectively, from immunoblot data analyzed by ImageJ.