Compile Data Set for Download or QSAR

Found 575 hits of ic50 data for polymerid = 2179   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Bile acid receptor (Homo sapiens (Human))	BDBM50510487 (CHEMBL4569266) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(C)ccc3n2C)CC1 |r| Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-20-24(3)10-15-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...				Bioorg Med Chem 27: 2220-2227 (2019) Article DOI: 10.1016/j.bmc.2019.04.029 BindingDB Entry DOI: 10.7270/Q2R49V2G
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50510491 (CHEMBL4552760) Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r| Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286734 (CHEMBL4172988) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3n2C)CC1 |r| Show InChI InChI=1S/C34H37N5O4/c1-23(2)33(41)37-19-17-24(18-20-37)21-30(32-35-28-11-7-8-12-29(28)36(32)3)39-31(40)22-38(34(39)42)25-13-15-27(16-14-25)43-26-9-5-4-6-10-26/h4-16,23-24,30H,17-22H2,1-3H3/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286760 (CHEMBL4170032) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-15-10-24(3)20-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50552997 (CHEMBL4797745) Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(F)cc4n3C)C2=O)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50510491 (CHEMBL4552760) Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r| Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...				Bioorg Med Chem 27: 2220-2227 (2019) Article DOI: 10.1016/j.bmc.2019.04.029 BindingDB Entry DOI: 10.7270/Q2R49V2G
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286760 (CHEMBL4170032) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-15-10-24(3)20-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.00100	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...				Bioorg Med Chem 27: 2220-2227 (2019) Article DOI: 10.1016/j.bmc.2019.04.029 BindingDB Entry DOI: 10.7270/Q2R49V2G
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286761 (CHEMBL4169187) Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccccc3n2C)CC1 |r| Show InChI InChI=1S/C32H33N5O4/c1-22(38)35-18-16-23(17-19-35)20-29(31-33-27-10-6-7-11-28(27)34(31)2)37-30(39)21-36(32(37)40)24-12-14-26(15-13-24)41-25-8-4-3-5-9-25/h3-15,23,29H,16-21H2,1-2H3/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.00200	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286736 (CHEMBL4161262) Show SMILES Cc1ccc2nc([C@H](CC3CCN(CC3)C(=O)C3CCCC3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C37H41N5O4/c1-25-12-17-31-32(22-25)39(2)35(38-31)33(23-26-18-20-40(21-19-26)36(44)27-8-6-7-9-27)42-34(43)24-41(37(42)45)28-13-15-30(16-14-28)46-29-10-4-3-5-11-29/h3-5,10-17,22,26-27,33H,6-9,18-21,23-24H2,1-2H3/t33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50553000 (CHEMBL4783205) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(F)cc3n2C2CC2)CC1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286763 (CHEMBL4169596) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(Cl)cc3n2C)CC1 |r| Show InChI InChI=1S/C34H36ClN5O4/c1-22(2)33(42)38-17-15-23(16-18-38)19-30(32-36-28-14-9-24(35)20-29(28)37(32)3)40-31(41)21-39(34(40)43)25-10-12-27(13-11-25)44-26-7-5-4-6-8-26/h4-14,20,22-23,30H,15-19,21H2,1-3H3/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50510495 (CHEMBL4453417) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50510495 (CHEMBL4453417) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...				Bioorg Med Chem 27: 2220-2227 (2019) Article DOI: 10.1016/j.bmc.2019.04.029 BindingDB Entry DOI: 10.7270/Q2R49V2G
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286733 (CHEMBL4162312) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(F)ccc3n2C)CC1 |r| Show InChI InChI=1S/C34H36FN5O4/c1-22(2)33(42)38-17-15-23(16-18-38)19-30(32-36-28-20-24(35)9-14-29(28)37(32)3)40-31(41)21-39(34(40)43)25-10-12-27(13-11-25)44-26-7-5-4-6-8-26/h4-14,20,22-23,30H,15-19,21H2,1-3H3/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50552999 (CHEMBL4749439) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C2CC2)CC1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50552998 (CHEMBL4783777) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(F)cc3n2C)CC1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50552996 (CHEMBL4785930) Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C3CC3)C2=O)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77055 (US10093697, 8. | US10487111, Example 8. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O9S2/c1-5-7-18-37(19-8-6-2)23-41(26-12-10-9-11-13-26)28-20-30(51-4)29(21-31(28)52(48,49)40-37)50-22-32(44)38-34(25-14-16-27(43)17-15-25)35(45)39-33(24(3)42)36(46)47/h9-17,20-21,24,33-34,40,42-43H,5-8,18-19,22-23H2,1-4H3,(H,38,44)(H,39,45)(H,46,47)/t24-,33+,34-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77086 (US10093697, 13. | US10487111, Example 13. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C38H50N4O8S2/c1-6-8-19-38(20-9-7-2)24-42(27-13-11-10-12-14-27)29-21-31(51-5)30(22-32(29)52(48,49)41-38)50-23-33(44)39-35(26-15-17-28(43)18-16-26)36(45)40-34(25(3)4)37(46)47/h10-18,21-22,25,34-35,41,43H,6-9,19-20,23-24H2,1-5H3,(H,39,44)(H,40,45)(H,46,47)/t34-,35+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77080 (US10093697, 11. | US9694018, 11) Show SMILES CCCCC1(CCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)C1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C37H47N3O8S2/c1-5-8-19-37(18-6-2)23-40(26-12-10-9-11-13-26)29-20-31(49-4)30(21-32(29)50(46,47)24-37)48-22-33(42)39-34(25-14-16-27(41)17-15-25)35(43)38-28(7-3)36(44)45/h9-17,20-21,28,34,41H,5-8,18-19,22-24H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+,37?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77040 (US10093697, 5. | US10487111, Example 5. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77029 (US10093697, 3. | US10487111, Example 3. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O7S2/c1-5-8-20-37(21-9-6-2)25-41(27-18-14-11-15-19-27)29-22-31(49-4)30(23-32(29)50(46,47)40-37)48-24-33(42)39-34(26-16-12-10-13-17-26)35(43)38-28(7-3)36(44)45/h10-19,22-23,28,34,40H,5-9,20-21,24-25H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286762 (CHEMBL4159402) Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C33H35N5O4/c1-22-9-14-28-29(19-22)35(3)32(34-28)30(20-24-15-17-36(18-16-24)23(2)39)38-31(40)21-37(33(38)41)25-10-12-27(13-11-25)42-26-7-5-4-6-8-26/h4-14,19,24,30H,15-18,20-21H2,1-3H3/t30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77074 (US10093697, 10. | US10487111, Example 10. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C36H46N4O7S2/c1-5-7-19-36(20-8-6-2)24-40(27-17-13-10-14-18-27)28-21-30(48-4)29(22-31(28)49(45,46)39-36)47-23-32(41)38-33(26-15-11-9-12-16-26)34(42)37-25(3)35(43)44/h9-18,21-22,25,33,39H,5-8,19-20,23-24H2,1-4H3,(H,37,42)(H,38,41)(H,43,44)/t25-,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM225964 (FXR_55) Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(OC)n1 Show InChI InChI=1S/C28H34F2N4O3/c1-36-24-14-13-19(28(33-24)37-2)26-32-22-15-20(29)21(30)16-23(22)34(26)25(17-9-5-3-6-10-17)27(35)31-18-11-7-4-8-12-18/h13-18,25H,3-12H2,1-2H3,(H,31,35)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	D3R	n/a	n/a	0.300	n/a	n/a	n/a	n/a	7.4	n/a
D3R					Assay Description The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...				D3R 882: (2017) BindingDB Entry DOI: 10.7270/Q2MC8XWV
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77083 (US10093697, 12. | US10487111, Example 12. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C36H46N4O8S2/c1-5-7-18-36(19-8-6-2)23-40(26-12-10-9-11-13-26)28-20-30(49-4)29(21-31(28)50(46,47)39-36)48-22-32(42)38-33(25-14-16-27(41)17-15-25)34(43)37-24(3)35(44)45/h9-17,20-21,24,33,39,41H,5-8,18-19,22-23H2,1-4H3,(H,37,43)(H,38,42)(H,44,45)/t24-,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77033 (US10093697, 4. | US10487111, Example 4. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CSC)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O7S3/c1-5-7-19-37(20-8-6-2)25-41(27-17-13-10-14-18-27)29-21-31(50-4)30(22-32(29)51(46,47)40-37)48-23-33(42)39-34(26-15-11-9-12-16-26)35(43)38-28(24-49-3)36(44)45/h9-18,21-22,28,34,40H,5-8,19-20,23-25H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77051 (US10093697, 7. | US10487111, Example 7. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C38H50N4O7S2/c1-6-8-20-38(21-9-7-2)25-42(28-18-14-11-15-19-28)29-22-31(50-5)30(23-32(29)51(47,48)41-38)49-24-33(43)39-35(27-16-12-10-13-17-27)36(44)40-34(26(3)4)37(45)46/h10-19,22-23,26,34-35,41H,6-9,20-21,24-25H2,1-5H3,(H,39,43)(H,40,44)(H,45,46)/t34-,35+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM76996 (US10487111, Example 2. | US9694018, 2) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccccc3)cc2S(=O)(=O)C1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C37H47N3O7S2/c1-5-7-19-37(20-8-6-2)24-40(28-17-13-10-14-18-28)29-21-31(48-4)30(22-32(29)49(45,46)25-37)47-23-33(41)39-34(27-15-11-9-12-16-27)35(42)38-26(3)36(43)44/h9-18,21-22,26,34H,5-8,19-20,23-25H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)/t26-,34+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	CHEMBL5270123 Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM76994 (US10093697, 1. | US10487111, Example 1. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C35H44N4O7S2/c1-4-6-18-35(19-7-5-2)24-39(26-16-12-9-13-17-26)27-20-29(47-3)28(21-30(27)48(44,45)38-35)46-23-31(40)37-33(25-14-10-8-11-15-25)34(43)36-22-32(41)42/h8-17,20-21,33,38H,4-7,18-19,22-24H2,1-3H3,(H,36,43)(H,37,40)(H,41,42)/t33-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50236558 (CHEMBL4101903) Show SMILES CC(C)(C)n1ncc(C(=O)Nc2ccc3cnn(CC4CCN(CC4)c4ccc(cc4)C(O)=O)c3c2)c1-c1ccc(F)cc1 Show InChI InChI=1S/C34H35FN6O3/c1-34(2,3)41-31(23-4-9-26(35)10-5-23)29(20-37-41)32(42)38-27-11-6-25-19-36-40(30(25)18-27)21-22-14-16-39(17-15-22)28-12-7-24(8-13-28)33(43)44/h4-13,18-20,22H,14-17,21H2,1-3H3,(H,38,42)(H,43,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in COS1 cells assessed as inhibition of CDCA-induced receptor activation after 2 days by luciferase report...				Eur J Med Chem 129: 303-309 (2017) Article DOI: 10.1016/j.ejmech.2017.02.037 BindingDB Entry DOI: 10.7270/Q2P271DZ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50286764 (CHEMBL4176369) Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3cc(F)ccc3n2C)CC1 |r| Show InChI InChI=1S/C32H32FN5O4/c1-21(39)36-16-14-22(15-17-36)18-29(31-34-27-19-23(33)8-13-28(27)35(31)2)38-30(40)20-37(32(38)41)24-9-11-26(12-10-24)42-25-6-4-3-5-7-25/h3-13,19,22,29H,14-18,20H2,1-2H3/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity afte...				ACS Med Chem Lett 9: 78-83 (2018) Article DOI: 10.1021/acsmedchemlett.7b00363 BindingDB Entry DOI: 10.7270/Q2GQ7199
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336375 ((S)-1-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...) Show SMILES OC(=O)C1(CC1)Oc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C31H27ClF3N3O4/c32-19-8-6-18(7-9-19)28-36-25-15-21(33)22(34)16-26(25)38(28)27(17-4-2-1-3-5-17)29(39)37-24-11-10-20(14-23(24)35)42-31(12-13-31)30(40)41/h6-11,14-17,27H,1-5,12-13H2,(H,37,39)(H,40,41)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM77088 (US10093697, 14. | US10487111, Example 14. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(O)=O)c3ccccc3)cc2S(=O)(=O)C1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric¿SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50463011 (CHEMBL4241985) Show SMILES COc1cc(ccc1C(=O)Nc1ccc(CC(O)=O)cc1)C(C)(C)C Show InChI InChI=1S/C20H23NO4/c1-20(2,3)14-7-10-16(17(12-14)25-4)19(24)21-15-8-5-13(6-9-15)11-18(22)23/h5-10,12H,11H2,1-4H3,(H,21,24)(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 26: 4240-4253 (2018) Article DOI: 10.1016/j.bmc.2018.07.017 BindingDB Entry DOI: 10.7270/Q2BR8VTF
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50553001 (CHEMBL4778665) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccccc3n2C2CC2)CC1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-i...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50510488 (CHEMBL4519419) Show SMILES CC(C)Cn1c(nc2ccc(C)cc12)[C@H](CC1CCN(CC1)C(=O)C(C)C)N1C(=O)CN(C1=O)c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C38H45N5O4/c1-25(2)23-42-33-21-27(5)11-16-32(33)39-36(42)34(22-28-17-19-40(20-18-28)37(45)26(3)4)43-35(44)24-41(38(43)46)29-12-14-31(15-13-29)47-30-9-7-6-8-10-30/h6-16,21,25-26,28,34H,17-20,22-24H2,1-5H3/t34-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...				Bioorg Med Chem 27: 2220-2227 (2019) Article DOI: 10.1016/j.bmc.2019.04.029 BindingDB Entry DOI: 10.7270/Q2R49V2G
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336376 ((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...) Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50510491 (CHEMBL4552760) Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r| Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...				Bioorg Med Chem 27: 2220-2227 (2019) Article DOI: 10.1016/j.bmc.2019.04.029 BindingDB Entry DOI: 10.7270/Q2R49V2G
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50510491 (CHEMBL4552760) Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(C)cc4n3C)C2=O)cc1 |r| Show InChI InChI=1S/C36H41N5O5/c1-23(2)35(43)39-18-16-25(17-19-39)21-32(34-37-30-15-6-24(3)20-31(30)38(34)4)41-33(42)22-40(36(41)44)26-7-9-28(10-8-26)46-29-13-11-27(45-5)12-14-29/h6-15,20,23,25,32H,16-19,21-22H2,1-5H3/t32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50015421 (CHEMBL3264644) Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2ccc(C)cc2)c1 Show InChI InChI=1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Beckman Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay				Bioorg Med Chem 22: 2919-38 (2014) Article DOI: 10.1016/j.bmc.2014.04.014 BindingDB Entry DOI: 10.7270/Q2FT8NMW
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50552997 (CHEMBL4797745) Show SMILES COc1ccc(Oc2ccc(cc2)N2CC(=O)N([C@@H](CC3CCN(CC3)C(=O)C(C)C)c3nc4ccc(F)cc4n3C)C2=O)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00640 BindingDB Entry DOI: 10.7270/Q2QZ2FKJ
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM225944 (FXR_34) Show SMILES C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C Show InChI InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB D3R	n/a	n/a	7.90	n/a	n/a	n/a	n/a	7.4	n/a
D3R					Assay Description The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...				D3R 882: (2017) BindingDB Entry DOI: 10.7270/Q2MC8XWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336377 ((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336378 ((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...) Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccc(cc3F)-c3nnn[nH]3)c2cc1F |r| Show InChI InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM225941 (FXR_31) Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@H](O)CC2)c(OC)n1 |wU:17.18,27.29,wD:30.33,(-8.1,.03,;-7.33,-1.3,;-5.79,-1.3,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;5.2,.24,;3.86,-2.07,;5.2,-2.84,;2.53,-2.84,;1.2,-2.07,;-.27,-2.55,;-.74,-4.01,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;2.35,-7.45,;.84,-7.77,;-.19,-6.62,;-2.25,-4.33,;-3.28,-3.19,;-2.73,-5.8,;-4.23,-6.12,;-4.71,-7.58,;-6.21,-7.9,;-7.25,-6.76,;-8.75,-7.08,;-6.77,-5.29,;-5.26,-4.97,;-3.48,.03,;-2.71,1.36,;-3.48,2.7,;-5.02,.03,)| Show InChI InChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17-,18-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB D3R	n/a	n/a	8.40	n/a	n/a	n/a	n/a	7.4	n/a
D3R					Assay Description The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...				D3R 882: (2017) BindingDB Entry DOI: 10.7270/Q2MC8XWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1 |r| Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB D3R	n/a	n/a	8.70	n/a	n/a	n/a	n/a	7.4	n/a
D3R					Assay Description The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...				D3R 882: (2017) BindingDB Entry DOI: 10.7270/Q2MC8XWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM225933 (FXR_22) Show SMILES CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1)c1ccccc1 Show InChI InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB D3R	n/a	n/a	8.90	n/a	n/a	n/a	n/a	7.4	n/a
D3R					Assay Description The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...				D3R 882: (2017) BindingDB Entry DOI: 10.7270/Q2MC8XWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1 |r| Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)

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