Compile Data Set for Download or QSAR

Found 42 hits Enz. Inhib. hit(s) with all data for entry = 50007557   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
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))	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))	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))	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))	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))	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))	BDBM50510490 (CHEMBL4556659) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H38ClN5O4/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	9.30	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))	BDBM50510492 (CHEMBL4472554) Show SMILES CC(C)NC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H40N6O4/c1-23(2)36-34(43)39-18-16-25(17-19-39)21-31(33-37-29-15-10-24(3)20-30(29)38(33)4)41-32(42)22-40(35(41)44)26-11-13-28(14-12-26)45-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3,(H,36,43)/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	18	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))	BDBM50510490 (CHEMBL4556659) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H38ClN5O4/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	27	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))	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	35	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))	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	35	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))	BDBM50510482 (CHEMBL4463196) 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-/m1/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	41	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))	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	51	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))	BDBM50510479 (CHEMBL4592488) 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/C35H45N5O4/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/h10-15,20,23,25,27,31H,5-9,16-19,21-22H2,1-4H3/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	53	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))	BDBM50510486 (CHEMBL4454185) Show SMILES CC(C)S(=O)(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C34H39N5O5S/c1-23(2)45(42,43)37-18-16-25(17-19-37)21-31(33-35-29-15-10-24(3)20-30(29)36(33)4)39-32(40)22-38(34(39)41)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	60	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))	BDBM50510497 (CHEMBL4461640) Show SMILES Cc1ccc2nc([C@H](Cc3ccccc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C32H28N4O3/c1-22-13-18-27-28(19-22)34(2)31(33-27)29(20-23-9-5-3-6-10-23)36-30(37)21-35(32(36)38)24-14-16-26(17-15-24)39-25-11-7-4-8-12-25/h3-19,29H,20-21H2,1-2H3/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	81	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))	BDBM50510479 (CHEMBL4592488) 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/C35H45N5O4/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/h10-15,20,23,25,27,31H,5-9,16-19,21-22H2,1-4H3/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	180	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))	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	330	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))	BDBM50510483 (CHEMBL4453727) Show SMILES Cc1ccc2nc([C@H](Cc3ccc(cc3)C#N)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C33H27N5O3/c1-22-8-17-28-29(18-22)36(2)32(35-28)30(19-23-9-11-24(20-34)12-10-23)38-31(39)21-37(33(38)40)25-13-15-27(16-14-25)41-26-6-4-3-5-7-26/h3-18,30H,19,21H2,1-2H3/t30-/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	781	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))	BDBM50510481 (CHEMBL4535018) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2CCN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H41N5O3/c1-24(2)34(41)38-18-16-26(17-19-38)23-32(33-36-30-15-10-25(3)22-31(30)37(33)4)40-21-20-39(35(40)42)27-11-13-29(14-12-27)43-28-8-6-5-7-9-28/h5-15,22,24,26,32H,16-21,23H2,1-4H3/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	799	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))	BDBM50510493 (CHEMBL4476161) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2CC(=O)N(CC2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C36H41N5O4/c1-24(2)36(44)39-18-16-26(17-19-39)21-32(35-37-30-15-10-25(3)20-31(30)38(35)4)41-23-33(42)40(22-34(41)43)27-11-13-29(14-12-27)45-28-8-6-5-7-9-28/h5-15,20,24,26,32H,16-19,21-23H2,1-4H3/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	859	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))	BDBM50510478 (CHEMBL4556183) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2-c2ccc(F)cc2)CC1 |r| Show InChI InChI=1S/C40H40FN5O4/c1-26(2)39(48)43-21-19-28(20-22-43)24-36(38-42-34-18-9-27(3)23-35(34)45(38)31-12-10-29(41)11-13-31)46-37(47)25-44(40(46)49)30-14-16-33(17-15-30)50-32-7-5-4-6-8-32/h4-18,23,26,28,36H,19-22,24-25H2,1-3H3/t36-/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	978	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))	BDBM50510484 (CHEMBL4434668) Show SMILES CCN(CC)C(=O)c1ccc(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)cc1 |r| Show InChI InChI=1S/C37H37N5O4/c1-5-40(6-2)36(44)27-15-13-26(14-16-27)23-33(35-38-31-21-12-25(3)22-32(31)39(35)4)42-34(43)24-41(37(42)45)28-17-19-30(20-18-28)46-29-10-8-7-9-11-29/h7-22,33H,5-6,23-24H2,1-4H3/t33-/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	1.10E+3	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))	BDBM50510492 (CHEMBL4472554) Show SMILES CC(C)NC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H40N6O4/c1-23(2)36-34(43)39-18-16-25(17-19-39)21-31(33-37-29-15-10-24(3)20-30(29)38(33)4)41-32(42)22-40(35(41)44)26-11-13-28(14-12-26)45-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3,(H,36,43)/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	1.50E+3	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))	BDBM50510485 (CHEMBL4582290) Show SMILES CC(C)NC(=O)c1ccc(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)cc1 |r| Show InChI InChI=1S/C36H35N5O4/c1-23(2)37-35(43)26-13-11-25(12-14-26)21-32(34-38-30-19-10-24(3)20-31(30)39(34)4)41-33(42)22-40(36(41)44)27-15-17-29(18-16-27)45-28-8-6-5-7-9-28/h5-20,23,32H,21-22H2,1-4H3,(H,37,43)/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	2.69E+3	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))	BDBM50510482 (CHEMBL4463196) 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-/m1/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	2.70E+3	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))	BDBM50510484 (CHEMBL4434668) Show SMILES CCN(CC)C(=O)c1ccc(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)cc1 |r| Show InChI InChI=1S/C37H37N5O4/c1-5-40(6-2)36(44)27-15-13-26(14-16-27)23-33(35-38-31-21-12-25(3)22-32(31)39(35)4)42-34(43)24-41(37(42)45)28-17-19-30(20-18-28)46-29-10-8-7-9-11-29/h7-22,33H,5-6,23-24H2,1-4H3/t33-/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	2.80E+3	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))	BDBM50510478 (CHEMBL4556183) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2-c2ccc(F)cc2)CC1 |r| Show InChI InChI=1S/C40H40FN5O4/c1-26(2)39(48)43-21-19-28(20-22-43)24-36(38-42-34-18-9-27(3)23-35(34)45(38)31-12-10-29(41)11-13-31)46-37(47)25-44(40(46)49)30-14-16-33(17-15-30)50-32-7-5-4-6-8-32/h4-18,23,26,28,36H,19-22,24-25H2,1-3H3/t36-/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	2.90E+3	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))	BDBM50510481 (CHEMBL4535018) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2CCN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H41N5O3/c1-24(2)34(41)38-18-16-26(17-19-38)23-32(33-36-30-15-10-25(3)22-31(30)37(33)4)40-21-20-39(35(40)42)27-11-13-29(14-12-27)43-28-8-6-5-7-9-28/h5-15,22,24,26,32H,16-21,23H2,1-4H3/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	4.80E+3	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))	BDBM50510496 (CHEMBL4517627) Show SMILES Cc1ccc2nc([C@H](Cc3ccc(cc3)C(N)=O)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C33H29N5O4/c1-21-8-17-27-28(18-21)36(2)32(35-27)29(19-22-9-11-23(12-10-22)31(34)40)38-30(39)20-37(33(38)41)24-13-15-26(16-14-24)42-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3,(H2,34,40)/t29-/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	6.24E+3	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))	BDBM50510483 (CHEMBL4453727) Show SMILES Cc1ccc2nc([C@H](Cc3ccc(cc3)C#N)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C33H27N5O3/c1-22-8-17-28-29(18-22)36(2)32(35-28)30(19-23-9-11-24(20-34)12-10-23)38-31(39)21-37(33(38)40)25-13-15-27(16-14-25)41-26-6-4-3-5-7-26/h3-18,30H,19,21H2,1-2H3/t30-/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	7.10E+3	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))	BDBM50510493 (CHEMBL4476161) Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2CC(=O)N(CC2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C36H41N5O4/c1-24(2)36(44)39-18-16-26(17-19-39)21-32(35-37-30-15-10-25(3)20-31(30)38(35)4)41-23-33(42)40(22-34(41)43)27-11-13-29(14-12-27)45-28-8-6-5-7-9-28/h5-15,20,24,26,32H,16-19,21-23H2,1-4H3/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	1.50E+4	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))	BDBM50510480 (CHEMBL4455235) Show SMILES Cc1ccc2nc([C@H](Cc3ccc(Cl)cc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C32H27ClN4O3/c1-21-8-17-27-28(18-21)35(2)31(34-27)29(19-22-9-11-23(33)12-10-22)37-30(38)20-36(32(37)39)24-13-15-26(16-14-24)40-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<2.00E+4	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))	BDBM50510494 (CHEMBL4471502) Show SMILES CC(C)C(=O)N1CCC(C[C@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C33H38N4O3/c1-22(2)33(39)37-18-16-24(17-19-37)21-29(31-34-28-15-10-23(3)20-30(28)36(31)4)35-32(38)25-11-13-27(14-12-25)40-26-8-6-5-7-9-26/h5-15,20,22,24,29H,16-19,21H2,1-4H3,(H,35,38)/t29-/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	<2.00E+4	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))	BDBM50510489 (CHEMBL4462669) Show SMILES CC(C)C(=O)N1CCC(C[C@H](NC(=O)Nc2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C33H39N5O3/c1-22(2)32(39)38-18-16-24(17-19-38)21-29(31-35-28-15-10-23(3)20-30(28)37(31)4)36-33(40)34-25-11-13-27(14-12-25)41-26-8-6-5-7-9-26/h5-15,20,22,24,29H,16-19,21H2,1-4H3,(H2,34,36,40)/t29-/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	<2.00E+4	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))	BDBM50510496 (CHEMBL4517627) Show SMILES Cc1ccc2nc([C@H](Cc3ccc(cc3)C(N)=O)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C33H29N5O4/c1-21-8-17-27-28(18-21)36(2)32(35-27)29(19-22-9-11-23(12-10-22)31(34)40)38-30(39)20-37(33(38)41)24-13-15-26(16-14-24)42-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3,(H2,34,40)/t29-/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	2.73E+4	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))	BDBM50510485 (CHEMBL4582290) Show SMILES CC(C)NC(=O)c1ccc(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)cc1 |r| Show InChI InChI=1S/C36H35N5O4/c1-23(2)37-35(43)26-13-11-25(12-14-26)21-32(34-38-30-19-10-24(3)20-31(30)39(34)4)41-33(42)22-40(36(41)44)27-15-17-29(18-16-27)45-28-8-6-5-7-9-28/h5-20,23,32H,21-22H2,1-4H3,(H,37,43)/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	3.87E+4	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))	BDBM50510486 (CHEMBL4454185) Show SMILES CC(C)S(=O)(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C34H39N5O5S/c1-23(2)45(42,43)37-18-16-25(17-19-37)21-31(33-35-29-15-10-24(3)20-30(29)36(33)4)39-32(40)22-38(34(39)41)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	1.26E+5	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))	BDBM50510480 (CHEMBL4455235) Show SMILES Cc1ccc2nc([C@H](Cc3ccc(Cl)cc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C32H27ClN4O3/c1-21-8-17-27-28(18-21)35(2)31(34-27)29(19-22-9-11-23(33)12-10-22)37-30(38)20-36(32(37)39)24-13-15-26(16-14-24)40-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+5	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))	BDBM50510494 (CHEMBL4471502) Show SMILES CC(C)C(=O)N1CCC(C[C@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C33H38N4O3/c1-22(2)33(39)37-18-16-24(17-19-37)21-29(31-34-28-15-10-23(3)20-30(28)36(31)4)35-32(38)25-11-13-27(14-12-25)40-26-8-6-5-7-9-26/h5-15,20,22,24,29H,16-19,21H2,1-4H3,(H,35,38)/t29-/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	>4.00E+5	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))	BDBM50510489 (CHEMBL4462669) Show SMILES CC(C)C(=O)N1CCC(C[C@H](NC(=O)Nc2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C33H39N5O3/c1-22(2)32(39)38-18-16-24(17-19-38)21-29(31-35-28-15-10-23(3)20-30(28)37(31)4)36-33(40)34-25-11-13-27(14-12-25)41-26-8-6-5-7-9-26/h5-15,20,22,24,29H,16-19,21H2,1-4H3,(H2,34,36,40)/t29-/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	>4.00E+5	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))	BDBM50510497 (CHEMBL4461640) Show SMILES Cc1ccc2nc([C@H](Cc3ccccc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C32H28N4O3/c1-22-13-18-27-28(19-22)34(2)31(33-27)29(20-23-9-5-3-6-10-23)36-30(37)21-35(32(36)38)24-14-16-26(17-15-24)39-25-11-7-4-8-12-25/h3-19,29H,20-21H2,1-2H3/t29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+5	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