target,target_id,target_uniprot,target_species,ligand,ligand_id,ligand_species,ligand_pubchem_cid,smiles,inchi,inchikey,type,action,action_comment,endogenous,primary_target,concentration_range,affinity_parameter,affinity_high,affinity_median,affinity_low,original_affinity_units,original_affinity_low_nm,original_affinity_median_nm,original_affinity_high_nm,original_affinity_relation,assay_description,receptor_site,ligand_context,pubmed_id Pregnane X receptor,606,O75469,Human,lithocholic acid,611,,9903,O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",SMEROWZSTRWXGI-HVATVPOCSA-N,Agonist,Agonist,,yes,,,pEC50,,5.05,,,,,,,,,,11248085, Pregnane X receptor,606,O75469,Human,17β-estradiol,1013,,5757,Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",VOXZDWNPVJITMN-ZBRFXRBCSA-N,Agonist,Agonist,,yes,,,,,,,,,,,=,,,,10628745, Pregnane X receptor,606,O75469,Human,clotrimazole,2330,,2812,Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1,"InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H",VNFPBHJOKIVQEB-UHFFFAOYSA-N,Agonist,Agonist,,,,,,,,,,,,,,,,,9770465, Pregnane X receptor,606,O75469,Human,nifedipine,2514,,4485,COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3",HYIMSNHJOBLJNT-UHFFFAOYSA-N,Agonist,Agonist,,,,,,,,,,,,,=,,,,9770465, Pregnane X receptor,606,O75469,Human,lovastatin,2739,,53232,CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",PCZOHLXUXFIOCF-BXMDZJJMSA-N,Agonist,Full agonist,,,,,pEC50,6.0,,5.3,EC50,5000.0,,1000.0,=,,,,9727070, Pregnane X receptor,606,O75469,Human,"5β-pregnane-3,20-dione",2759,,92745,O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1",XMRPGKVKISIQBV-XWOJZHJZSA-N,Agonist,Agonist,,,,,pIC50,,6.4,,IC50,,400.0,,=,,,,10628745, Pregnane X receptor,606,O54915,Mouse,pregnenolone-16α-carbonitrile,2762,,15032,N#C[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O,"InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1",VSBHRRMYCDQLJF-ZDNYCOCVSA-N,Agonist,Agonist,,,,,pEC50,,6.5,,,,,,,,,,9489701, Pregnane X receptor,606,O75469,Human,SR12813,2763,,446313,CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC,"InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3",YQLJDECYQDRSBI-UHFFFAOYSA-N,Agonist,Agonist,,,,,pEC50,,6.7,,,,,,,,,,10628745, Pregnane X receptor,606,O75469,Human,hyperforin,2764,,441298,CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)CC=C(C)C)C,"InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1",IWBJJCOKGLUQIZ-HQKKAZOISA-N,Agonist,Agonist,,,,,pEC50,,7.6,,,,,,=,,,,10852961|10974665, Pregnane X receptor,606,O75469,Human,rifampicin,2765,,135900090,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(CC4)C)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",JQXXHWHPUNPDRT-WLSIYKJHSA-N,Agonist,Agonist,,,,,pEC50,6.0,,5.5,,,,,=,,,,9784494|9727070, Pregnane X receptor,606,O75469,Human,3-keto-lithocholic acid,2766,,5283906,OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,"InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1",KIQFUORWRVZTHT-OPTMKGCMSA-N,Agonist,Agonist,,yes,,,pEC50,,4.8,,,,,,,,,,11248085, Pregnane X receptor,606,O54915,Mouse,dexamethasone,2768,,5743,OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",UREBDLICKHMUKA-CXSFZGCWSA-N,Agonist,Agonist,,,,,pEC50,,6.1,,,,,,,,,,9489701, Pregnane X receptor,606,O75469,Human,schisandrin A,2769,,155256,COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC,"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+",JEJFTTRHGBKKEI-OKILXGFUSA-N,Agonist,Agonist,,,,,pEC50,,5.7,,,,,,,,,,16267138, Pregnane X receptor,606,O54915,Mouse,schisandrin A,2769,,155256,COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC,"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+",JEJFTTRHGBKKEI-OKILXGFUSA-N,Agonist,Agonist,,,,,pEC50,,5.9,,,,,,,,,,16267138, Pregnane X receptor,606,O75469,Human,paclitaxel,2770,,36314,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1",RCINICONZNJXQF-MZXODVADSA-N,Agonist,Agonist,,,,,pEC50,,5.3,,,,,,,,,,11329060, Pregnane X receptor,606,O54915,Mouse,vitamin K2,2771,,5280374,C/C(=C\CC1=C(C)C(=O)c2c(C1=O)cccc2)/CCC=C(C)C,"InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+",PTWSIIUEOFZCHW-NTCAYCPXSA-N,Agonist,Agonist,,,,,,,,,,,,,,,,,12920130, Pregnane X receptor,606,O75469,Human,(+)-S20,2772,,56947088,CC(NC(=O)[C@@]1(C)C[C@@H]1[C@H](c1ccccc1)NC(=O)OCc1ccccc1)C,"InChI=1S/C23H28N2O3/c1-16(2)24-21(26)23(3)14-19(23)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)/t19-,20+,23+/m1/s1",ONJDWAYKGBYQHM-QTEQDKRBSA-N,Agonist,Agonist,,,,,pEC50,,6.4,,,,,,,,,,15872116, Pregnane X receptor,606,O75469,Human,S20,2773,,56947089,CC(NC(=O)C1(C)CC1C(c1ccccc1)NC(=O)OCc1ccccc1)C,"InChI=1S/C23H28N2O3/c1-16(2)24-21(26)23(3)14-19(23)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)",ONJDWAYKGBYQHM-UHFFFAOYSA-N,Agonist,Agonist,,,,,pEC50,,5.7,,,,,,,,,,15872116, Pregnane X receptor,606,O54915,Mouse,trabectedin,2774,,108150,COc1cc2c(cc1O)CCN[C@@]12CS[C@@H]2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,"InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1",PKVRCIRHQMSYJX-AIFWHQITSA-N,Antagonist,Antagonist,,,,,pIC50,,8.52,,,,,,,,,,11329060, Pregnane X receptor,606,O75469,Human,"5β-cholestane-3α,7α,12α-triol",2803,,160520,CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C,"InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",RIVQQZVHIVNQFH-XJZYBRFWSA-N,Agonist,Agonist,,,,,pEC50,,5.3,,,,,,,,,,12509506, Pregnane X receptor,606,O54915,Mouse,"5β-cholestane-3α,7α,12α-triol",2803,,160520,CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C,"InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",RIVQQZVHIVNQFH-XJZYBRFWSA-N,Agonist,Agonist,,,,,pEC50,,5.5,,,,,,,,,,12569201, Pregnane X receptor,606,O75469,Human,phenobarbital,2804,,4763,CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",DDBREPKUVSBGFI-UHFFFAOYSA-N,Agonist,Agonist,,,,,,,,,,,,,,,,,9727070, Pregnane X receptor,606,O75469,Human,mifepristone,2805,,55245,CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1",VKHAHZOOUSRJNA-GCNJZUOMSA-N,Agonist,Agonist,,,,,pEC50,,5.0,,EC50,,10000.0,,~,,,,9727070, Pregnane X receptor,606,O75469,Human,garcinoic acid,10734,,10455173,C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CC/C=C(/C(=O)O)\C)\C,"InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1",QOFWRHWADNWKSU-LRXIOGKNSA-N,Agonist,Agonist,,,,,pEC50,,5.89,,EC50,,1300.0,,=,Agonist activity determined using a proprietary AlphaScreen method.,,,32160459, Pregnane X receptor,606,O75469,Human,garcinoic acid,10734,,10455173,C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CC/C=C(/C(=O)O)\C)\C,"InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1",QOFWRHWADNWKSU-LRXIOGKNSA-N,Agonist,Agonist,,,,,pKd,,6.48,,Kd,,330.0,,=,Binding affinity to hPXR ligand binding domain determined using an isothermic titration calorimetry (ITC) assay.,,,32160459,