Table 2.
Drugs tested with cell-based experiments
| No. | Name (abbreviation) |
CDD ID | Activitya | Pharmacophore scoreb |
FlexX scorec |
Surflex scored |
|---|---|---|---|---|---|---|
| 1 | Amiodarone (AMI) | CDD-38 | 2.9524 | 3 | −4.85 | 6.09 |
| 2 | Glyburide | CDD-308 | 1.2467 | 3.4 | −9.5 | 6.46 |
| 3 | Indomethacin | CDD-341 | 1.0042 | 2.68 | −5.42 | 5.37 |
| 4 | Ketoconazole | CDD-14714 | 1.2324 | 2.66 | −20.8 | 5.65 |
| 5 | Metolazone | CDD-440 | 1.5660 | 2.83 | −10.6 | 5.2 |
| 6 | Moexipril | CDD-46909 | 0.9642 | 3.1 | −13.5 | 4.46 |
| 7 | Nefazodone (NEF) | CDD-475 | 3.4552 | 2.73 | −1.83 | 6.71 |
| 8 | Ondansetron | CDD-16308 | 1.4337 | 2.75 | −14.1 | 5 |
| 9 | Propafenone | CDD-579 | 1.3082 | 3.1 | −15.56 | 7.82 |
| 10 | Raloxifene | CDD-598 | 1.0101 | 3.27 | −18.38 | 4.33 |
| 11 | Ritonavir | CDD-42557 | 1.5391 | 3.43 | −9.6 | −8.81 |
| 12 | Telmisartan (TEL) | CDD-46765 | 3.2181 | 3.23 | xe | 0.82 |
| 13 | Tolnaftate (TOL) | CDD-1106 | 2.7919 | 2.64 | −23.5 | 5.63 |
| 14 | Verapamil | CDD-720 | 1.2075 | 2.59 | −0.76 | 10.48 |
| 15 | Carvedilol (CAL) | CDD-105 | 3.0171 | 3.37 | −17.9 | 8.36 |
| 16 | Ezetimibe | CDD-47471 | 1.2209 | 3.12 | −17.58 | 7.74 |
| 17 | Nicardipine (NIC) | CDD-481 | 5.3983 | 3.36 | −7.1 | 6.71 |
| 18 | Octicizer (OCT) | CDD-46776 | 9.7892 | 3.51 | x | 9.52 |
| 19 | Pantoprazole | CDD-47188 | 1.4044 | 3.36 | −18.32 | 6.28 |
a
Values indicate increased folds over vehicle control of CAR activation at 10 μM of each compound.
b
Pharmacophore score is the summation of fit values when a ligand is mapped to the four pharmacophore models. A fit value ranges between 0 and 1. Value 1 indicates a complete match to a pharmacophore model.
c
FlexX score is an indicator for binding energy between protein and ligand. Favorable binding is indicated by higher negative values.
d
Surflex score is an indicator for -logKd. Favorable binding is indicated by higher values.
e
Indicates a ligand fails to be docked into hCAR by FlexX.