Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50011980   

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
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))	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))	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))	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))	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))	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))	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))	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))	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	33	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))	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
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))	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	63	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))	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	65	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))	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	140	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))	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	183	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