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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with Target = 'Bile acid transporter'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid transporter


(Rattus norvegicus)
BDBM50150325
PNG
(3-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-...)
Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(O)=O)cc2)cc1
Show InChI InChI=1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)9-6-10-30(23)33(21-25-7-4-3-5-8-25)22-26-13-18-28(19-14-26)38-27-16-11-24(12-17-27)15-20-31(34)35/h3-14,16-19,32H,15,20-22H2,1-2H3,(H,34,35)
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n/an/a 1.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]taurocholate uptake in rat hepatocytes


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Rattus norvegicus)
BDBM50150349
PNG
(CHEMBL266407 | Methanesulfonamide derivative)
Show SMILES C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C)OCCNC(=O)CCc1ccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1
Show InChI InChI=1S/C57H75N3O9S/c1-37(14-27-54(64)65)46-24-25-47-55-48(34-52(62)57(46,47)4)56(3)29-28-45(32-42(56)33-51(55)61)68-31-30-58-53(63)26-19-39-15-20-43(21-16-39)69-44-22-17-41(18-23-44)36-60(35-40-10-7-6-8-11-40)50-13-9-12-49(38(50)2)59-70(5,66)67/h6-13,15-18,20-23,37,42,45-48,51-52,55,59,61-62H,14,19,24-36H2,1-5H3,(H,58,63)(H,64,65)/t37-,42+,45+,46-,47+,48+,51-,52+,55+,56+,57-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]taurocholate uptake in rat hepatocytes


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157077
PNG
(CHEMBL184982 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C29H45N3O5/c1-17(4-7-25(35)30-15-26(36)37)20-5-6-21-27-22(8-9-28(20,21)2)29(3)14-18-16-32(10-11-33)31-23(18)12-19(29)13-24(27)34/h16-17,19-22,24,27,33-34H,4-15H2,1-3H3,(H,30,35)(H,36,37)/t17-,19?,20?,21?,22?,24-,27?,28-,29+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157075
PNG
(2-[(4R)-4-[(2S,18R)-6-{2-[(6,7-dimethoxy-1,2,3,4-t...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)OCCn1cc2C[C@@]3(C)C(CCC4C5CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]5(C)CCC34)Cc2n1
Show InChI InChI=1S/C41H58N4O7/c1-25(6-11-37(46)42-22-38(47)48)31-9-10-32-30-8-7-29-20-34-28(21-41(29,3)33(30)12-14-40(31,32)2)24-45(43-34)16-17-52-39(49)44-15-13-26-18-35(50-4)36(51-5)19-27(26)23-44/h18-19,24-25,29-33H,6-17,20-23H2,1-5H3,(H,42,46)(H,47,48)/t25-,29?,30?,31?,32?,33?,40-,41+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157072
PNG
(CHEMBL367757 | {(R)-4-[(10aS,12aR)-8-(3-Hydroxy-be...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C34H47N3O4/c1-21(7-12-31(39)35-18-32(40)41)27-10-11-28-26-9-8-24-16-30-23(17-34(24,3)29(26)13-14-33(27,28)2)20-37(36-30)19-22-5-4-6-25(38)15-22/h4-6,15,20-21,24,26-29,38H,7-14,16-19H2,1-3H3,(H,35,39)(H,40,41)/t21-,24?,26?,27?,28?,29?,33-,34+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157079
PNG
(CHEMBL182301 | [(R)-4-((4R,10aS,12aR)-4-Hydroxy-10...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H41N3O4/c1-15(4-7-23(32)28-14-24(33)34)18-5-6-19-25-20(8-9-26(18,19)2)27(3)12-16-13-29-30-21(16)10-17(27)11-22(25)31/h13,15,17-20,22,25,31H,4-12,14H2,1-3H3,(H,28,32)(H,29,30)(H,33,34)/t15-,17?,18?,19?,20?,22-,25?,26-,27+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157074
PNG
(CHEMBL182671 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C34H47N3O5/c1-20(7-10-30(40)35-17-31(41)42)25-8-9-26-32-27(11-12-33(25,26)2)34(3)16-22-19-37(18-21-5-4-6-24(38)13-21)36-28(22)14-23(34)15-29(32)39/h4-6,13,19-20,23,25-27,29,32,38-39H,7-12,14-18H2,1-3H3,(H,35,40)(H,41,42)/t20-,23?,25?,26?,27?,29-,32?,33-,34+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157076
PNG
(CHEMBL185033 | {(R)-4-[(10aS,12aR)-8-(2-Hydroxy-et...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C29H45N3O4/c1-18(4-9-26(34)30-16-27(35)36)22-7-8-23-21-6-5-20-14-25-19(17-32(31-25)12-13-33)15-29(20,3)24(21)10-11-28(22,23)2/h17-18,20-24,33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t18-,20?,21?,22?,23?,24?,28-,29+/m1/s1
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n/an/a 700n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157078
PNG
(CHEMBL185179 | [(R)-4-((10aS,12aR)-10a,12a-Dimethy...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H41N3O3/c1-16(4-9-24(31)28-15-25(32)33)20-7-8-21-19-6-5-18-12-23-17(14-29-30-23)13-27(18,3)22(19)10-11-26(20,21)2/h14,16,18-22H,4-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t16-,18?,19?,20?,21?,22?,26-,27+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157080
PNG
(2-[(4R)-4-[(2S,12R,18R)-12-hydroxy-6-[(3-{[(2S)-2-...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc1cccc(Cn2cc3C[C@@]4(C)C(C[C@@H](O)C5C6CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]6(C)CCC45)Cc3n2)c1
Show InChI InChI=1S/C48H59N3O7/c1-28(9-16-43(53)49-25-44(54)55)38-14-15-39-45-40(17-18-47(38,39)3)48(4)24-34-27-51(50-41(34)22-35(48)23-42(45)52)26-30-7-6-8-37(19-30)58-46(56)29(2)31-10-11-33-21-36(57-5)13-12-32(33)20-31/h6-8,10-13,19-21,27-29,35,38-40,42,45,52H,9,14-18,22-26H2,1-5H3,(H,49,53)(H,54,55)/t28-,29+,35?,38?,39?,40?,42-,45?,47-,48+/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM53721
PNG
((4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dim...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50375594
PNG
(TAUROCHOLATE)
Show SMILES C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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n/an/a 5.50E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair
Bile acid transporter


(Rattus norvegicus)
BDBM50375594
PNG
(TAUROCHOLATE)
Show SMILES C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]taurocholate uptake in rat hepatocytes


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50246936
PNG
((-)-(S)-Propranolol | 1-(ISOPROPYLAMINO)-3-(1-NAPH...)
Show SMILES CC(C)NC[C@H](O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50390979
PNG
(BROMOSULFOPHTHALEIN)
Show SMILES Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1ccc(O)c(c1)S([O-])(=O)=O
Show InChI InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2
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n/an/a 7.30E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157081
PNG
(CHEMBL179911 | {(R)-4-[(4R,10aS,12S,12aR)-4,12-Dih...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3C[C@H](O)[C@]12C
Show InChI InChI=1S/C34H47N3O6/c1-19(7-10-30(41)35-16-31(42)43)24-8-9-25-32-26(14-29(40)34(24,25)3)33(2)15-21-18-37(17-20-5-4-6-23(38)11-20)36-27(21)12-22(33)13-28(32)39/h4-6,11,18-19,22,24-26,28-29,32,38-40H,7-10,12-17H2,1-3H3,(H,35,41)(H,42,43)/t19-,22?,24?,25?,26?,28-,29+,32?,33+,34-/m1/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM25902
PNG
(4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbe...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
Show InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM50157073
PNG
(2-[(4R)-4-[(2S,18R)-6-[(3-{[(2S)-2-(6-methoxynapht...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc1cccc(Cn2cc3C[C@@]4(C)C(CCC5C6CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]6(C)CCC45)Cc3n2)c1
Show InChI InChI=1S/C48H59N3O6/c1-29(9-18-44(52)49-26-45(53)54)40-16-17-41-39-15-13-36-24-43-35(25-48(36,4)42(39)19-20-47(40,41)3)28-51(50-43)27-31-7-6-8-38(21-31)57-46(55)30(2)32-10-11-34-23-37(56-5)14-12-33(34)22-32/h6-8,10-12,14,21-23,28-30,36,39-42H,9,13,15-20,24-27H2,1-5H3,(H,49,52)(H,53,54)/t29-,30+,36?,39?,40?,41?,42?,47-,48+/m1/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Bile acid transporter


(Homo sapiens)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 2.64E+5n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells


J Pharmacol Exp Ther 291: 1204-9 (1999)

More data for this
Ligand-Target Pair