Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50030346   

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
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294742 (3-Benzyl-4-(3-{[5-fluoro-2-(trifluoromethyl)benzyl...) Show SMILES Fc1ccc(c(COc2cccc(c2)-c2c(Cc3ccccc3)nnc3c(cccc23)C(F)(F)F)c1)C(F)(F)F Show InChI InChI=1S/C30H19F7N2O/c31-21-12-13-24(29(32,33)34)20(15-21)17-40-22-9-4-8-19(16-22)27-23-10-5-11-25(30(35,36)37)28(23)39-38-26(27)14-18-6-2-1-3-7-18/h1-13,15-16H,14,17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.65E+3	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294743 (CHEMBL550035 | [3-(3-Benzyl-8-chlorocinnolin-4-yl)...) Show SMILES FC(F)(F)c1cccc(CNc2cccc(c2)-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1Cl Show InChI InChI=1S/C29H20Cl2F3N3/c30-24-14-6-12-22-26(25(36-37-28(22)24)15-18-7-2-1-3-8-18)19-9-4-11-21(16-19)35-17-20-10-5-13-23(27(20)31)29(32,33)34/h1-14,16,35H,15,17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.63E+3	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294740 (3-Benzyl-4-{3-[(1-methyl-1H-indol-7-yl)methoxy]-ph...) Show SMILES Cn1ccc2cccc(COc3cccc(c3)-c3c(Cc4ccccc4)nnc4c(cccc34)C(F)(F)F)c12 Show InChI InChI=1S/C32H24F3N3O/c1-38-17-16-22-10-5-12-24(31(22)38)20-39-25-13-6-11-23(19-25)29-26-14-7-15-27(32(33,34)35)30(26)37-36-28(29)18-21-8-3-2-4-9-21/h2-17,19H,18,20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.16E+3	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM20000 (2-(4-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl...) Show SMILES OC(=O)Cc1ccc(COc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)cc1 Show InChI InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	90	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294738 (CHEMBL551981 | {3-[3-Benzyl-8-(trifluoromethyl)qui...) Show SMILES Cn1c(CNc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)cc2ccccc12 Show InChI InChI=1S/C33H26F3N3/c1-39-27(19-23-11-5-6-16-30(23)39)21-37-26-13-7-12-24(18-26)31-25(17-22-9-3-2-4-10-22)20-38-32-28(31)14-8-15-29(32)33(34,35)36/h2-16,18-20,37H,17,21H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM19993 (CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	178	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294741 (3-Benzyl-4-(3-{[2-chloro-3-(trifluoromethyl)benzyl...) Show SMILES FC(F)(F)c1cccc(COc2cccc(c2)-c2c(Cc3ccccc3)nnc3c(cccc23)C(F)(F)F)c1Cl Show InChI InChI=1S/C30H19ClF6N2O/c31-27-20(10-5-13-23(27)29(32,33)34)17-40-21-11-4-9-19(16-21)26-22-12-6-14-24(30(35,36)37)28(22)39-38-25(26)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.60E+3	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294744 (3-Benzyl-8-chloro-4-(3-{[2-chloro-3-(trifluorometh...) Show SMILES FC(F)(F)c1cccc(COc2cccc(c2)-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1Cl Show InChI InChI=1S/C29H19Cl2F3N2O/c30-24-14-6-12-22-26(25(35-36-28(22)24)15-18-7-2-1-3-8-18)19-9-4-11-21(16-19)37-17-20-10-5-13-23(27(20)31)29(32,33)34/h1-14,16H,15,17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.54E+3	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294736 (CHEMBL558496 | {3-[3-Benzyl-8-(trifluoromethyl)qui...) Show SMILES Cn1ccc2cccc(CNc3cccc(c3)-c3c(Cc4ccccc4)cnc4c(cccc34)C(F)(F)F)c12 Show InChI InChI=1S/C33H26F3N3/c1-39-17-16-23-10-5-12-25(32(23)39)20-37-27-13-6-11-24(19-27)30-26(18-22-8-3-2-4-9-22)21-38-31-28(30)14-7-15-29(31)33(34,35)36/h2-17,19,21,37H,18,20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.17E+3	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50294734 (3-(3-Benzyl-8-chlorocinnolin-4-yl)phenyl][(1-methy...) Show SMILES Cn1c(CNc2cccc(c2)-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)cc2ccccc12 Show InChI InChI=1S/C31H25ClN4/c1-36-25(19-22-11-5-6-16-29(22)36)20-33-24-13-7-12-23(18-24)30-26-14-8-15-27(32)31(26)35-34-28(30)17-21-9-3-2-4-10-21/h2-16,18-19,33H,17,20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.78E+3	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells cotransfected with Gal4-DBD by luciferase transactiva...				Bioorg Med Chem 17: 3519-27 (2009) Article DOI: 10.1016/j.bmc.2009.04.012 BindingDB Entry DOI: 10.7270/Q2T72HH5
					More data for this Ligand-Target Pair