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Compile Data Set for Download or QSAR

Found 443 hits with Last Name = 'lee' and Initial = 'lf'   
Target/Host
(Institution)		LigandTarget/Host
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
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50140282
PNG
(1-{4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(C[N+]34CCN(CC3)CC4)cc2)cc1)N(C)C
Show InChI InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172695
PNG
(CHEMBL370103 | {2-[3-((4R,5R)-3,3-Dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(NCC(=O)NCC(O)=O)c1)N(C)C
Show InChI InChI=1S/C30H43N3O6S/c1-5-7-14-30(15-8-6-2)20-40(38,39)25-13-12-23(33(3)4)17-24(25)28(29(30)37)21-10-9-11-22(16-21)31-18-26(34)32-19-27(35)36/h9-13,16-17,28-29,31,37H,5-8,14-15,18-20H2,1-4H3,(H,32,34)(H,35,36)/t28-,29-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172649
PNG
(1-{5-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C37H58N3O4S/c1-5-7-18-37(19-8-6-2)29-45(42,43)34-17-14-31(38(3)4)28-33(34)35(36(37)41)30-12-15-32(16-13-30)44-27-11-9-10-23-40-24-20-39(21-25-40)22-26-40/h12-17,28,35-36,41H,5-11,18-27,29H2,1-4H3/q+1/t35-,36-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172702
PNG
(4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2cc[n+](C)cc2)cc1)N(C)C
Show InChI InChI=1S/C33H45N2O4S/c1-6-8-18-33(19-9-7-2)24-40(37,38)30-15-12-27(34(3)4)22-29(30)31(32(33)36)26-10-13-28(14-11-26)39-23-25-16-20-35(5)21-17-25/h10-17,20-22,31-32,36H,6-9,18-19,23-24H2,1-5H3/q+1/t31-,32-/m1/s1
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n/an/a 0.75n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370667
PNG
(CHEMBL555246)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(NC(=O)CCCC[N+](CC)(CC)CC)c1)N(C)C |r|
Show InChI InChI=1S/C37H59N3O4S/c1-8-13-23-37(24-14-9-2)28-45(43,44)33-22-21-31(39(6)7)27-32(33)35(36(37)42)29-18-17-19-30(26-29)38-34(41)20-15-16-25-40(10-3,11-4)12-5/h17-19,21-22,26-27,35-36,42H,8-16,20,23-25,28H2,1-7H3/p+1/t35-,36-/m1/s1
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n/an/a 0.760n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172668
PNG
(1-{4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(C[n+]3ccccc3)cc2)cc1)N(C)C
Show InChI InChI=1S/C39H49N2O4S/c1-5-7-22-39(23-8-6-2)29-46(43,44)36-21-18-33(40(3)4)26-35(36)37(38(39)42)32-16-19-34(20-17-32)45-28-31-14-12-30(13-15-31)27-41-24-10-9-11-25-41/h9-21,24-26,37-38,42H,5-8,22-23,27-29H2,1-4H3/q+1/t37-,38-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172709
PNG
(1-{4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C36H56N3O4S/c1-5-7-17-36(18-8-6-2)28-44(41,42)33-16-13-30(37(3)4)27-32(33)34(35(36)40)29-11-14-31(15-12-29)43-26-10-9-22-39-23-19-38(20-24-39)21-25-39/h11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3/q+1/t34-,35-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50057581
PNG
(4-(4-Fluoro-5-phenyl-3-trifluoromethyl-pyrazol-1-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(c(F)c1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H11F4N3O2S/c17-13-14(10-4-2-1-3-5-10)23(22-15(13)16(18,19)20)11-6-8-12(9-7-11)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 1.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172608
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-9-methoxy-5-(4...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2c(OC)cc(cc2[C@H]([C@H]1O)c1ccc(OC)cc1)N(C)C
Show InChI InChI=1S/C28H41NO5S/c1-7-9-15-28(16-10-8-2)19-35(31,32)26-23(17-21(29(3)4)18-24(26)34-6)25(27(28)30)20-11-13-22(33-5)14-12-20/h11-14,17-18,25,27,30H,7-10,15-16,19H2,1-6H3/t25-,27-/m1/s1
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Pharmacia

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT

J Med Chem 48: 5837-52 (2005)


Article DOI: 10.1021/jm040215+
BindingDB Entry DOI: 10.7270/Q26M37MS
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172652
PNG
((4R,5R)-5-(3-Amino-phenyl)-3,3-dibutyl-7-dimethyla...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(N)c1)N(C)C
Show InChI InChI=1S/C26H38N2O3S/c1-5-7-14-26(15-8-6-2)18-32(30,31)23-13-12-21(28(3)4)17-22(23)24(25(26)29)19-10-9-11-20(27)16-19/h9-13,16-17,24-25,29H,5-8,14-15,18,27H2,1-4H3/t24-,25-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370670
PNG
(CHEMBL540126)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC[N+](CC)(CC)CC)cc1)N(C)C |r|
Show InChI InChI=1S/C37H61N2O4S/c1-8-13-24-37(25-14-9-2)29-44(41,42)34-23-20-31(38(6)7)28-33(34)35(36(37)40)30-18-21-32(22-19-30)43-27-17-15-16-26-39(10-3,11-4)12-5/h18-23,28,35-36,40H,8-17,24-27,29H2,1-7H3/q+1/t35-,36-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370669
PNG
(CHEMBL555022)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(OCCCCC[N+](CC)(CC)CC)c1)N(C)C |r|
Show InChI InChI=1S/C37H61N2O4S/c1-8-13-23-37(24-14-9-2)29-44(41,42)34-22-21-31(38(6)7)28-33(34)35(36(37)40)30-19-18-20-32(27-30)43-26-17-15-16-25-39(10-3,11-4)12-5/h18-22,27-28,35-36,40H,8-17,23-26,29H2,1-7H3/q+1/t35-,36-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172681
PNG
((Carboxymethyl-{4-[4-((4R,5R)-3,3-dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2ccc(CN(CC(O)=O)CC(O)=O)cc2)cc1)N(C)C
Show InChI InChI=1S/C38H50N2O8S/c1-5-7-19-38(20-8-6-2)26-49(46,47)33-18-15-30(39(3)4)21-32(33)36(37(38)45)29-13-16-31(17-14-29)48-25-28-11-9-27(10-12-28)22-40(23-34(41)42)24-35(43)44/h9-18,21,36-37,45H,5-8,19-20,22-26H2,1-4H3,(H,41,42)(H,43,44)/t36-,37-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172667
PNG
(4-[3-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2C(C1O)c1cccc(c1)[NH+]=c1ccn(C)cc1)N(C)C |(10.23,3.17,;10.24,1.63,;8.91,.86,;8.92,-.68,;7.59,-1.45,;8.92,-2.22,;10.25,-1.45,;11.58,-2.22,;12.91,-1.45,;6.91,-.05,;5.4,.26,;4.3,1.35,;6.16,1.6,;4.18,-.73,;2.85,.04,;1.52,-.73,;1.52,-2.27,;2.85,-3.04,;4.2,-2.27,;5.42,-3.23,;6.94,-2.88,;8.03,-3.97,;5.09,-4.74,;3.62,-5.19,;3.3,-6.7,;4.43,-7.73,;5.91,-7.26,;6.23,-5.76,;7.05,-8.29,;8.59,-8.29,;9.36,-9.62,;10.9,-9.62,;11.67,-8.29,;13.68,-8.27,;10.88,-6.96,;9.34,-6.96,;.19,-3.04,;-1.16,-2.27,;.17,-4.58,)|
Show InChI InChI=1S/C32H43N3O3S/c1-6-8-17-32(18-9-7-2)23-39(37,38)29-14-13-27(34(3)4)22-28(29)30(31(32)36)24-11-10-12-26(21-24)33-25-15-19-35(5)20-16-25/h10-16,19-22,30-31,36H,6-9,17-18,23H2,1-5H3/p+1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172661
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(4-hydroxy-p...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(O)cc1)N(C)C
Show InChI InChI=1S/C26H37NO4S/c1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-11-20(27(3)4)17-22(23)24(25(26)29)19-9-12-21(28)13-10-19/h9-14,17,24-25,28-29H,5-8,15-16,18H2,1-4H3/t24-,25-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172690
PNG
((Carboxymethyl-{5-[4-((4R,5R)-3,3-dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCCN(CC(O)=O)CC(O)=O)cc1)N(C)C
Show InChI InChI=1S/C35H52N2O8S/c1-5-7-18-35(19-8-6-2)25-46(43,44)30-17-14-27(36(3)4)22-29(30)33(34(35)42)26-12-15-28(16-13-26)45-21-11-9-10-20-37(23-31(38)39)24-32(40)41/h12-17,22,33-34,42H,5-11,18-21,23-25H2,1-4H3,(H,38,39)(H,40,41)/t33-,34-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172675
PNG
(1-[2-(2-{2-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[NH+]2CCCN(C)CCN(C)CCCN(C)CC2)c(F)c1)N(C)C
Show InChI InChI=1S/C45H76FN5O6S/c1-8-10-18-45(19-11-9-2)36-58(53,54)42-17-15-38(47(3)4)35-39(42)43(44(45)52)37-14-16-41(40(46)34-37)57-33-32-56-31-30-55-29-28-51-23-13-22-49(6)25-24-48(5)20-12-21-50(7)26-27-51/h14-17,34-35,43-44,52H,8-13,18-33,36H2,1-7H3/p+1/t43-,44-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370665
PNG
(CHEMBL555024)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+](CC)(CC)CC)cc1)N(C)C |r|
Show InChI InChI=1S/C38H63N2O6S/c1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5/h15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3/q+1/t36-,37-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT

J Med Chem 48: 5837-52 (2005)


Article DOI: 10.1021/jm040215+
BindingDB Entry DOI: 10.7270/Q26M37MS
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370665
PNG
(CHEMBL555024)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+](CC)(CC)CC)cc1)N(C)C |r|
Show InChI InChI=1S/C38H63N2O6S/c1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5/h15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3/q+1/t36-,37-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172700
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(3-fluoro-4-...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OC)c(F)c1)N(C)C
Show InChI InChI=1S/C27H38FNO4S/c1-6-8-14-27(15-9-7-2)18-34(31,32)24-13-11-20(29(3)4)17-21(24)25(26(27)30)19-10-12-23(33-5)22(28)16-19/h10-13,16-17,25-26,30H,6-9,14-15,18H2,1-5H3/t25-,26-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172680
PNG
(CHEMBL426152 | [3-((2R,3R)-3,3-Dibutyl-7-dimethyla...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(CS(O)(=O)=O)c1)N(C)C
Show InChI InChI=1S/C27H39NO6S2/c1-5-7-14-27(15-8-6-2)19-35(30,31)24-13-12-22(28(3)4)17-23(24)25(26(27)29)21-11-9-10-20(16-21)18-36(32,33)34/h9-13,16-17,25-26,29H,5-8,14-15,18-19H2,1-4H3,(H,32,33,34)/t25-,26-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50057618
PNG
(4-[5-(3-Methyl-4-methylsulfanyl-phenyl)-3-trifluor...)
Show SMILES CSc1ccc(cc1C)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O2S2/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
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n/an/a 3.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172650
PNG
((Carboxymethyl-{6-[4-((4R,5R)-3,3-dibutyl-7-dimeth...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2cccc(CN(CC(O)=O)CC(O)=O)n2)cc1)N(C)C
Show InChI InChI=1S/C37H49N3O8S/c1-5-7-18-37(19-8-6-2)25-49(46,47)32-17-14-29(39(3)4)20-31(32)35(36(37)45)26-12-15-30(16-13-26)48-24-28-11-9-10-27(38-28)21-40(22-33(41)42)23-34(43)44/h9-17,20,35-36,45H,5-8,18-19,21-25H2,1-4H3,(H,41,42)(H,43,44)/t35-,36-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172653
PNG
(1-{3-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hyd...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C35H54N3O4S/c1-5-7-16-35(17-8-6-2)27-43(40,41)32-15-12-29(36(3)4)26-31(32)33(34(35)39)28-10-13-30(14-11-28)42-25-9-21-38-22-18-37(19-23-38)20-24-38/h10-15,26,33-34,39H,5-9,16-25,27H2,1-4H3/q+1/t33-,34-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172706
PNG
(1-[2-(2-{2-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C38H60N3O6S/c1-5-7-15-38(16-8-6-2)30-48(43,44)35-14-11-32(39(3)4)29-34(35)36(37(38)42)31-9-12-33(13-10-31)47-28-27-46-26-25-45-24-23-41-20-17-40(18-21-41)19-22-41/h9-14,29,36-37,42H,5-8,15-28,30H2,1-4H3/q+1/t36-,37-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172688
PNG
(CHEMBL194420 | [2-(2-{2-[4-((4R,5R)-3,3-Dibutyl-7-...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCCOCC[N+](C)(C)C)cc1)N(C)C
Show InChI InChI=1S/C35H57N2O6S/c1-8-10-18-35(19-11-9-2)27-44(39,40)32-17-14-29(36(3)4)26-31(32)33(34(35)38)28-12-15-30(16-13-28)43-25-24-42-23-22-41-21-20-37(5,6)7/h12-17,26,33-34,38H,8-11,18-25,27H2,1-7H3/q+1/t33-,34-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172671
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(3-hydroxyme...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(CO)c1)N(C)C
Show InChI InChI=1S/C27H39NO4S/c1-5-7-14-27(15-8-6-2)19-33(31,32)24-13-12-22(28(3)4)17-23(24)25(26(27)30)21-11-9-10-20(16-21)18-29/h9-13,16-17,25-26,29-30H,5-8,14-15,18-19H2,1-4H3/t25-,26-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50057551
PNG
(4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-py...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O2S/c1-24(2)13-5-3-12(4-6-13)16-11-17(18(19,20)21)23-25(16)14-7-9-15(10-8-14)28(22,26)27/h3-11H,1-2H3,(H2,22,26,27)
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n/an/a 4.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172631
PNG
((3S,4R,5R)-3-Butyl-7-dimethylamino-3-ethyl-1,1-dio...)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccccc1)N(C)C
Show InChI InChI=1S/C24H33NO3S/c1-5-7-15-24(6-2)17-29(27,28)21-14-13-19(25(3)4)16-20(21)22(23(24)26)18-11-9-8-10-12-18/h8-14,16,22-23,26H,5-7,15,17H2,1-4H3/t22-,23-,24-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT

J Med Chem 48: 5837-52 (2005)


Article DOI: 10.1021/jm040215+
BindingDB Entry DOI: 10.7270/Q26M37MS
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172655
PNG
((4R,5S)-3,3-Dibutyl-7-dimethylamino-1,1-dioxo-5-py...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccccn1)N(C)C
Show InChI InChI=1S/C25H36N2O3S/c1-5-7-14-25(15-8-6-2)18-31(29,30)22-13-12-19(27(3)4)17-20(22)23(24(25)28)21-11-9-10-16-26-21/h9-13,16-17,23-24,28H,5-8,14-15,18H2,1-4H3/t23-,24+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172701
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-1,1-dioxo-5-th...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccsc1)N(C)C
Show InChI InChI=1S/C24H35NO3S2/c1-5-7-12-24(13-8-6-2)17-30(27,28)21-10-9-19(25(3)4)15-20(21)22(23(24)26)18-11-14-29-16-18/h9-11,14-16,22-23,26H,5-8,12-13,17H2,1-4H3/t22-,23-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50057554
PNG
(1,5-Bis-(4-methoxy-phenyl)-3-trifluoromethyl-1H-py...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(OC)cc1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N2O2/c1-24-14-7-3-12(4-8-14)16-11-17(18(19,20)21)22-23(16)13-5-9-15(25-2)10-6-13/h3-11H,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50057606
PNG
(4-[4-Chloro-5-(4-chloro-phenyl)-3-trifluoromethyl-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(c(Cl)c1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H10Cl2F3N3O2S/c17-10-3-1-9(2-4-10)14-13(18)15(16(19,20)21)23-24(14)11-5-7-12(8-6-11)27(22,25)26/h1-8H,(H2,22,25,26)
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n/an/a 5.30n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50057575
PNG
(4-[5-(4-Dimethylamino-3-fluoro-phenyl)-3-trifluoro...)
Show SMILES CN(C)c1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F4N4O2S/c1-25(2)15-8-3-11(9-14(15)19)16-10-17(18(20,21)22)24-26(16)12-4-6-13(7-5-12)29(23,27)28/h3-10H,1-2H3,(H2,23,27,28)
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n/an/a 5.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370671
PNG
(CHEMBL540128)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCC[N+](CC)(CC)CC)cc1)N(C)C |r|
Show InChI InChI=1S/C36H59N2O5S/c1-8-13-21-36(22-14-9-2)28-44(40,41)33-20-17-30(37(6)7)27-32(33)34(35(36)39)29-15-18-31(19-16-29)43-26-25-42-24-23-38(10-3,11-4)12-5/h15-20,27,34-35,39H,8-14,21-26,28H2,1-7H3/q+1/t34-,35-/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172663
PNG
(4-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCc2cc[n+](CC)cc2)cc1)N(C)C
Show InChI InChI=1S/C34H47N2O4S/c1-6-9-19-34(20-10-7-2)25-41(38,39)31-16-13-28(35(4)5)23-30(31)32(33(34)37)27-11-14-29(15-12-27)40-24-26-17-21-36(8-3)22-18-26/h11-18,21-23,32-33,37H,6-10,19-20,24-25H2,1-5H3/q+1/t32-,33-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50057609
PNG
(4-[2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyraz...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c1-26-13-6-4-12(5-7-13)23-15(10-16(22-23)17(18,19)20)11-2-8-14(9-3-11)27(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 6.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50140283
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(4-methoxy-p...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OC)cc1)N(C)C
Show InChI InChI=1S/C27H39NO4S/c1-6-8-16-27(17-9-7-2)19-33(30,31)24-15-12-21(28(3)4)18-23(24)25(26(27)29)20-10-13-22(32-5)14-11-20/h10-15,18,25-26,29H,6-9,16-17,19H2,1-5H3/t25-,26-/m1/s1
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n/an/a 6.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 7n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172656
PNG
(3-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydroxy-1...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(c1)C(=O)OC)N(C)C
Show InChI InChI=1S/C28H39NO5S/c1-6-8-15-28(16-9-7-2)19-35(32,33)24-14-13-22(29(3)4)18-23(24)25(26(28)30)20-11-10-12-21(17-20)27(31)34-5/h10-14,17-18,25-26,30H,6-9,15-16,19H2,1-5H3/t25-,26-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50140283
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(4-methoxy-p...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OC)cc1)N(C)C
Show InChI InChI=1S/C27H39NO4S/c1-6-8-16-27(17-9-7-2)19-33(30,31)24-15-12-21(28(3)4)18-23(24)25(26(27)29)20-10-13-22(32-5)14-11-20/h10-15,18,25-26,29H,6-9,16-17,19H2,1-5H3/t25-,26-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT

J Med Chem 48: 5837-52 (2005)


Article DOI: 10.1021/jm040215+
BindingDB Entry DOI: 10.7270/Q26M37MS
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50370666
PNG
(CHEMBL555245)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(OCC[N+](CC)(CC)CC)c1)N(C)C |r|
Show InChI InChI=1S/C34H55N2O4S/c1-8-13-20-34(21-14-9-2)26-41(38,39)31-19-18-28(35(6)7)25-30(31)32(33(34)37)27-16-15-17-29(24-27)40-23-22-36(10-3,11-4)12-5/h15-19,24-25,32-33,37H,8-14,20-23,26H2,1-7H3/q+1/t32-,33-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172674
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-5-(3-hydroxy-p...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(O)c1)N(C)C
Show InChI InChI=1S/C26H37NO4S/c1-5-7-14-26(15-8-6-2)18-32(30,31)23-13-12-20(27(3)4)17-22(23)24(25(26)29)19-10-9-11-21(28)16-19/h9-13,16-17,24-25,28-29H,5-8,14-15,18H2,1-4H3/t24-,25-/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172687
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-1,1-dioxo-5-py...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccnc1)N(C)C
Show InChI InChI=1S/C25H36N2O3S/c1-5-7-13-25(14-8-6-2)18-31(29,30)22-12-11-20(27(3)4)16-21(22)23(24(25)28)19-10-9-15-26-17-19/h9-12,15-17,23-24,28H,5-8,13-14,18H2,1-4H3/t23-,24-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172678
PNG
(1-[3-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1cccc(C[n+]2ccccc2)c1)N(C)C
Show InChI InChI=1S/C32H43N2O3S/c1-5-7-17-32(18-8-6-2)24-38(36,37)29-16-15-27(33(3)4)22-28(29)30(31(32)35)26-14-12-13-25(21-26)23-34-19-10-9-11-20-34/h9-16,19-22,30-31,35H,5-8,17-18,23-24H2,1-4H3/q+1/t30-,31-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172693
PNG
((4R,5R)-3,3-Dibutyl-7-dimethylamino-1,1-dioxo-5-py...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccncc1)N(C)C
Show InChI InChI=1S/C25H36N2O3S/c1-5-7-13-25(14-8-6-2)18-31(29,30)22-10-9-20(27(3)4)17-21(22)23(24(25)28)19-11-15-26-16-12-19/h9-12,15-17,23-24,28H,5-8,13-14,18H2,1-4H3/t23-,24-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50057589
PNG
(4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c1-26-13-6-2-11(3-7-13)15-10-16(17(18,19)20)22-23(15)12-4-8-14(9-5-12)27(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 8n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)

J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172698
PNG
(5-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydrox...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCCCC(O)=O)cc1)N(C)C
Show InChI InChI=1S/C31H45NO6S/c1-5-7-18-31(19-8-6-2)22-39(36,37)27-17-14-24(32(3)4)21-26(27)29(30(31)35)23-12-15-25(16-13-23)38-20-10-9-11-28(33)34/h12-17,21,29-30,35H,5-11,18-20,22H2,1-4H3,(H,33,34)/t29-,30-/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50172677
PNG
(1-(2-{2-[4-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-...)
Show SMILES CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c1ccc(OCCOCC[N+]23CCN(CC2)CC3)cc1)N(C)C
Show InChI InChI=1S/C36H56N3O5S/c1-5-7-15-36(16-8-6-2)28-45(41,42)33-14-11-30(37(3)4)27-32(33)34(35(36)40)29-9-12-31(13-10-29)44-26-25-43-24-23-39-20-17-38(18-21-39)19-22-39/h9-14,27,34-35,40H,5-8,15-26,28H2,1-4H3/q+1/t34-,35-/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT

J Med Chem 48: 5853-68 (2005)


Article DOI: 10.1021/jm0402162
BindingDB Entry DOI: 10.7270/Q22V2GW2
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324117
PNG
(CHEMBL1215552 | Methyl 2-((1H-Imidazol-1-yl)methyl...)
Show SMILES COC(=O)C1=C(Cn2ccnc2)N=C(C)C(C#N)C1c1ccc(F)cc1Cl |c:4,t:13|
Show InChI InChI=1S/C19H16ClFN4O2/c1-11-14(8-22)17(13-4-3-12(21)7-15(13)20)18(19(26)27-2)16(24-11)9-25-6-5-23-10-25/h3-7,10,14,17H,9H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay

J Med Chem 53: 5970-8 (2010)


Article DOI: 10.1021/jm100506y
BindingDB Entry DOI: 10.7270/Q2XW4KST
More data for this
Ligand-Target Pair
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