Compound ID,Chemical Name,SMILES,"PXR Activity (AlphaScreen, EC50 mM)","PXR Efficacy (AlphaScreen, %)",Binding affinity PXR
1,"(2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-chroman-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid (garcinoic acid)",OC1=CC(C)=C2C(CC[C@@](C)(CC/C=C(C)/C(O)=O)O2)=C1,1.3,103,"Kd = 330 nM, ?G = -8.8 kcal/mol, ?H = -6.4 kcal/mol"
2,"13-[(R)-6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)]-2,6,10-trimethyltridecanoic acid ",OC1=C(C)C(C)=C2C(CC[C@@](C)(CCCC(C)C(O)=O)O2)=C1C,3.3,11,n.a.
6,"13-[(R)-6-hydroxy-2,8-dimethylchroman-2-yl)-2,6,10-trimethyltridecanoic acid ",OC1=CC(C)=C2C(CC[C@@](C)(CCCC(C)C(O)=O)O2)=C1,3,18,n.a.
7,"(2R)-2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethylchroman-6-ol ",OC1=C(C)C(C)=C2C(CC[C@@](C)(CCCC(C)CO)O2)=C1C,1.5,14,n.a.
8,"(2R)-2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,8-dimethylchroman-6-ol ",OC1=CC(C)=C2C(CC[C@@](C)(CCCC(C)CO)O2)=C1,1.6,24,n.a.
9,"(2S,3S,4S,5R,6S)-6-[((R)-2-((3E,7E,11E)-12-carboxylato-4,8-dimethyltrideca-3,7,11-trien-1-yl)-2,8-dimethylchroman-6-yl)oxy]-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate, disodium salt ",CC1=C2C(CC[C@@](C)(CC/C=C(C)/C(O[Na])=O)O2)=CC(OC3O[C@H](C(O[Na])=O)[C@@H](O)[C@H](O)[C@H]3O)=C1,17,14,n.a.