Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50001600   

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))	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))	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))	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))	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))	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))	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))	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))	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	30	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))	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...				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))	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	38	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))	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	130	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))	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	340	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))	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	740	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))	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	1.30E+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...				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))	BDBM50286735 (CHEMBL4165756) Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(Cl)cc3n2C)CC1 |r| Show InChI InChI=1S/C32H32ClN5O4/c1-21(39)36-16-14-22(15-17-36)18-29(31-34-27-13-8-23(33)19-28(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	3.50E+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...				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))	BDBM50286735 (CHEMBL4165756) Show SMILES CC(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(Cl)cc3n2C)CC1 |r| Show InChI InChI=1S/C32H32ClN5O4/c1-21(39)36-16-14-22(15-17-36)18-29(31-34-27-13-8-23(33)19-28(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	3.50E+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...				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))	BDBM50286737 (CHEMBL4160865) Show SMILES Cc1ccc2nc([C@H](CC3CCNCC3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C31H33N5O3/c1-21-8-13-26-27(18-21)34(2)30(33-26)28(19-22-14-16-32-17-15-22)36-29(37)20-35(31(36)38)23-9-11-25(12-10-23)39-24-6-4-3-5-7-24/h3-13,18,22,28,32H,14-17,19-20H2,1-2H3/t28-/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	4.51E+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 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))	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	8.30E+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...				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))	BDBM50286738 (CHEMBL4171481) Show SMILES CC(C)CN1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H41N5O3/c1-24(2)22-38-18-16-26(17-19-38)21-32(34-36-30-15-10-25(3)20-31(30)37(34)4)40-33(41)23-39(35(40)42)27-11-13-29(14-12-27)43-28-8-6-5-7-9-28/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 Similars	Article PubMed	n/a	n/a	1.64E+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...				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))	BDBM50286738 (CHEMBL4171481) Show SMILES CC(C)CN1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r| Show InChI InChI=1S/C35H41N5O3/c1-24(2)22-38-18-16-26(17-19-38)21-32(34-36-30-15-10-25(3)20-31(30)37(34)4)40-33(41)23-39(35(40)42)27-11-13-29(14-12-27)43-28-8-6-5-7-9-28/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 Similars	Article PubMed	n/a	n/a	1.74E+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...				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))	BDBM50286737 (CHEMBL4160865) Show SMILES Cc1ccc2nc([C@H](CC3CCNCC3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r| Show InChI InChI=1S/C31H33N5O3/c1-21-8-13-26-27(18-21)34(2)30(33-26)28(19-22-14-16-32-17-15-22)36-29(37)20-35(31(36)38)23-9-11-25(12-10-23)39-24-6-4-3-5-7-24/h3-13,18,22,28,32H,14-17,19-20H2,1-2H3/t28-/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	6.40E+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...				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