Compile Data Set for Download or QSAR
Found 5 Enz. Inhib. hit(s) with all data for entry = 50042012
TargetBile salt export pump(Rattus norvegicus)
F. Hoffmann-La Roche Inc

Curated by ChEMBL
LigandPNGBDBM50420205(CHEMBL2074778)
Show SMILES Cc1c(C)c2OC(C)(COc3ccc(Cc4sc(=O)[nH]c4O)cc3)CCc2c(C)c1OS(O)(=O)=O
Show InChI InChI=1S/C24H27NO8S2/c1-13-14(2)21-18(15(3)20(13)33-35(28,29)30)9-10-24(4,32-21)12-31-17-7-5-16(6-8-17)11-19-22(26)25-23(27)34-19/h5-8,26H,9-12H2,1-4H3,(H,25,27)(H,28,29,30)
Affinity DataIC50: 400nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from male ratMore data for this Ligand-Target Pair
TargetBile salt export pump(Rattus norvegicus)
F. Hoffmann-La Roche Inc

Curated by ChEMBL
LigandPNGBDBM50420205(CHEMBL2074778)
Show SMILES Cc1c(C)c2OC(C)(COc3ccc(Cc4sc(=O)[nH]c4O)cc3)CCc2c(C)c1OS(O)(=O)=O
Show InChI InChI=1S/C24H27NO8S2/c1-13-14(2)21-18(15(3)20(13)33-35(28,29)30)9-10-24(4,32-21)12-31-17-7-5-16(6-8-17)11-19-22(26)25-23(27)34-19/h5-8,26H,9-12H2,1-4H3,(H,25,27)(H,28,29,30)
Affinity DataIC50: 600nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from female ratMore data for this Ligand-Target Pair
TargetBile salt export pump(Rattus norvegicus)
F. Hoffmann-La Roche Inc

Curated by ChEMBL
LigandPNGBDBM50085045(5-((4-((6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-...)
Show SMILES Cc1c(C)c2OC(C)(COc3ccc(Cc4sc(=O)[nH]c4O)cc3)CCc2c(C)c1O
Show InChI InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,26-27H,9-12H2,1-4H3,(H,25,28)
Affinity DataIC50: 3.90E+3nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from female ratMore data for this Ligand-Target Pair
TargetBile salt export pump(Rattus norvegicus)
F. Hoffmann-La Roche Inc

Curated by ChEMBL
LigandPNGBDBM50012957(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
Affinity DataIC50: 8.60E+3nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from male ratMore data for this Ligand-Target Pair
TargetBile salt export pump(Rattus norvegicus)
F. Hoffmann-La Roche Inc

Curated by ChEMBL
LigandPNGBDBM50012957(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
Affinity DataIC50: 1.57E+4nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from female ratMore data for this Ligand-Target Pair