Compile Data Set for Download or QSAR

Found 11 hits of ec50 data for polymerid = 50003700   

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 (Mus musculus)	BDBM50600733 (CHEMBL5182534) Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	14	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00165 BindingDB Entry DOI: 10.7270/Q27S7STN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Mus musculus)	BDBM50306735 (1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1 |t:6| Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	52	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Mus musculus)	BDBM50306714 (CHEMBL601873 | Isopropyl 1,1-Dimethyl-3-[4-(3-morp...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1 |t:6| Show InChI InChI=1S/C32H39N3O5/c1-22(2)40-31(37)26-20-35(21-32(3,4)28-25-8-5-6-9-27(25)33-29(26)28)30(36)23-10-12-24(13-11-23)39-17-7-14-34-15-18-38-19-16-34/h5-6,8-13,20,22,33H,7,14-19,21H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	108	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM50306734 (CHEMBL603278 | isopropyl 3-(3,4-difluorobenzoyl)-9...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccc(F)cc21)C(=O)c1ccc(F)c(F)c1 |t:6| Show InChI InChI=1S/C25H23F3N2O3/c1-13(2)33-24(32)17-11-30(23(31)14-5-7-18(27)19(28)9-14)12-25(3,4)21-16-10-15(26)6-8-20(16)29-22(17)21/h5-11,13,29H,12H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	112	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM28542 (WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1 |t:6| Show InChI InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	152	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Mus musculus)	BDBM50306744 (CHEMBL601221 | Isopropyl 8-Fluoro-1,1-dimethyl-3-[...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCN2CCOCC2)cc1 |t:6| Show InChI InChI=1S/C31H36FN3O5/c1-20(2)40-30(37)25-18-35(19-31(3,4)27-24-10-7-22(32)17-26(24)33-28(25)27)29(36)21-5-8-23(9-6-21)39-16-13-34-11-14-38-15-12-34/h5-10,17-18,20,33H,11-16,19H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	188	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM50306718 (CHEMBL602894 | Isopropyl 1,1-Dimethyl-3-[4-(2-morp...) Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OCCN2CCOCC2)cc1 |t:6| Show InChI InChI=1S/C31H37N3O5/c1-21(2)39-30(36)25-19-34(20-31(3,4)27-24-7-5-6-8-26(24)32-28(25)27)29(35)22-9-11-23(12-10-22)38-18-15-33-13-16-37-17-14-33/h5-12,19,21,32H,13-18,20H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	190	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay				J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM50572221 (CHEMBL4862974) Show SMILES OC(=O)c1cc(c2cc(ccc2n1)N1CCC2(CC(=C2)c2c(onc2-c2c(Cl)cncc2Cl)C2CC2)CC1)C(F)(F)F |c:20,(46.96,-23.25,;46.47,-24.71,;47.49,-25.87,;44.96,-25.01,;44.46,-26.48,;42.95,-26.78,;41.94,-25.62,;40.43,-25.91,;39.43,-24.74,;39.93,-23.29,;41.43,-22.99,;42.44,-24.16,;43.95,-23.86,;37.92,-25.03,;37.41,-26.48,;35.91,-26.76,;34.9,-25.6,;33.89,-24.44,;32.72,-25.45,;33.74,-26.62,;31.19,-25.35,;30.71,-23.88,;29.16,-23.89,;28.69,-25.36,;29.95,-26.26,;29.96,-27.8,;28.63,-28.57,;27.29,-27.8,;28.63,-30.11,;29.96,-30.88,;31.3,-30.11,;31.29,-28.56,;32.62,-27.79,;31.6,-22.64,;33.01,-22.01,;31.76,-21.1,;35.4,-24.15,;36.91,-23.86,;42.45,-28.23,;43.47,-29.39,;40.97,-27.83,;41.68,-29.57,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	320	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00165 BindingDB Entry DOI: 10.7270/Q27S7STN
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM50359364 (CHEMBL1929242) Show SMILES COc1ccc(cc1)N1CCN(C[C@H](O)COc2cc3CCCCc3c3CCCCc23)CC1 |r| Show InChI InChI=1S/C28H38N2O3/c1-32-24-12-10-22(11-13-24)30-16-14-29(15-17-30)19-23(31)20-33-28-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)28/h10-13,18,23,31H,2-9,14-17,19-20H2,1H3/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.15E+3	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay				Bioorg Med Chem 19: 7168-80 (2011) Article DOI: 10.1016/j.bmc.2011.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J6G
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM50359365 (CHEMBL1929243) Show SMILES CCCCc1ccc(cc1)[C@@H](CC(=O)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H26O/c1-2-3-10-20-15-17-22(18-16-20)24(21-11-6-4-7-12-21)19-25(26)23-13-8-5-9-14-23/h4-9,11-18,24H,2-3,10,19H2,1H3/t24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.17E+3	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay				Bioorg Med Chem 19: 7168-80 (2011) Article DOI: 10.1016/j.bmc.2011.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J6G
					More data for this Ligand-Target Pair
Bile acid receptor (Mus musculus)	BDBM21674 ((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.68E+4	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Agonist activity at mouse FXR expressed in HEK293 cells co-expressing mouse RXRalpha and ECRE-luc by luciferase reporter gene assay				Bioorg Med Chem 19: 7168-80 (2011) Article DOI: 10.1016/j.bmc.2011.09.056 BindingDB Entry DOI: 10.7270/Q2CV4J6G
					More data for this Ligand-Target Pair				3D Structure (crystal)