Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50000921   

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))	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	800	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRbeta-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo luciferas...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM26066 (2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophe...) Show SMILES Fc1ccc(cc1)-c1n(Cc2ccc(F)cc2Cl)nc2c(cccc12)C(F)(F)F Show InChI InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	900	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRbeta-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo luciferas...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM31892 (9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4| Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+	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	1.73E+3	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRbeta-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo luciferas...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50032675 (4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...) Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	196	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRalpha-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo lucifera...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM26066 (2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophe...) Show SMILES Fc1ccc(cc1)-c1n(Cc2ccc(F)cc2Cl)nc2c(cccc12)C(F)(F)F Show InChI InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.44E+3	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRalpha-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo lucifera...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM31892 (9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...) Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4| Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRalpha-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo lucifera...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50032675 (4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...) Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	434	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRbeta-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo luciferas...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (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	940	n/a	n/a	n/a	n/a
Goethe-University Frankfurt Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human GAL4-DBD-fused LXRalpha-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo lucifera...				Bioorg Med Chem Lett 27: 1193-1198 (2017) Article DOI: 10.1016/j.bmcl.2017.01.066 BindingDB Entry DOI: 10.7270/Q2668GNW
					More data for this Ligand-Target Pair				3D Structure (crystal)