Compile Data Set for Download or QSAR
Found 12 Enz. Inhib. hit(s) with all data for entry = 2413
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20164((1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-4-[(2S)-3,3-di...)
Show SMILES C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
Affinity DataEC50:  95nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM19993(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
Affinity DataEC50:  60nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20165(3-(3-{[(3,4-dimethoxyphenyl)methyl](2,2-diphenylet...)
Show SMILES COc1ccc(CN(CCCOc2cccc(c2)C(N)=O)CC(c2ccccc2)c2ccccc2)cc1OC
Show InChI InChI=1S/C33H36N2O4/c1-37-31-18-17-25(21-32(31)38-2)23-35(19-10-20-39-29-16-9-15-28(22-29)33(34)36)24-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-18,21-22,30H,10,19-20,23-24H2,1-2H3,(H2,34,36)
Affinity DataEC50:  260nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20166(2-(3-{3-[(2,2-diphenylethyl)[(4-methoxyphenyl)meth...)
Show SMILES COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C33H36N2O3/c1-37-30-18-16-26(17-19-30)24-35(20-9-21-38-31-15-8-10-27(22-31)23-33(34)36)25-32(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-8,10-19,22,32H,9,20-21,23-25H2,1H3,(H2,34,36)
Affinity DataEC50:  260nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20167(2-(3-{3-[(2,2-diphenylethyl)[(4-methoxyphenyl)meth...)
Show SMILES COc1ccc(CN(CCCOc2cccc(CC(O)=O)c2)CC(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C33H35NO4/c1-37-30-18-16-26(17-19-30)24-34(20-9-21-38-31-15-8-10-27(22-31)23-33(35)36)25-32(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-8,10-19,22,32H,9,20-21,23-25H2,1H3,(H,35,36)
Affinity DataEC50:  860nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM19992(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
Affinity DataEC50:  125nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20169(2-(3-{3-[(2,2-diphenylethyl)[(3-fluoro-4-methoxyph...)
Show SMILES COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1F
Show InChI InChI=1S/C33H35FN2O3/c1-38-32-17-16-26(21-31(32)34)23-36(18-9-19-39-29-15-8-10-25(20-29)22-33(35)37)24-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-8,10-17,20-21,30H,9,18-19,22-24H2,1H3,(H2,35,37)
Affinity DataEC50:  250nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20170(2-(3-{3-[(2,2-diphenylethyl)[(2-fluoro-4-methoxyph...)
Show SMILES COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)c(F)c1
Show InChI InChI=1S/C33H35FN2O3/c1-38-29-17-16-28(32(34)22-29)23-36(18-9-19-39-30-15-8-10-25(20-30)21-33(35)37)24-31(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-8,10-17,20,22,31H,9,18-19,21,23-24H2,1H3,(H2,35,37)
Affinity DataEC50:  190nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20171(2-(3-{3-[(2,2-diphenylethyl)({[3-(trifluoromethyl)...)
Show SMILES NC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C33H33F3N2O2/c34-33(35,36)29-16-7-11-26(20-29)23-38(18-9-19-40-30-17-8-10-25(21-30)22-32(37)39)24-31(27-12-3-1-4-13-27)28-14-5-2-6-15-28/h1-8,10-17,20-21,31H,9,18-19,22-24H2,(H2,37,39)
Affinity DataEC50:  85nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20172(2-(3-{3-[(2,2-diphenylethyl)({[4-fluoro-3-(trifluo...)
Show SMILES NC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2ccc(F)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C33H32F4N2O2/c34-31-16-15-25(20-30(31)33(35,36)37)22-39(17-8-18-41-28-14-7-9-24(19-28)21-32(38)40)23-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-7,9-16,19-20,29H,8,17-18,21-23H2,(H2,38,40)
Affinity DataEC50:  85nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20173(2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]meth...)
Show SMILES NC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H32ClF3N2O2/c34-32-27(15-8-17-30(32)33(35,36)37)22-39(18-9-19-41-28-16-7-10-24(20-28)21-31(38)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H2,38,40)
Affinity DataEC50:  45nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM20168(2-[3-(3-{[(2,4-dimethoxyphenyl)methyl](2,2-dipheny...)
Show SMILES COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C34H38N2O4/c1-38-30-18-17-29(33(23-30)39-2)24-36(19-10-20-40-31-16-9-11-26(21-31)22-34(35)37)25-32(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-9,11-18,21,23,32H,10,19-20,22,24-25H2,1-2H3,(H2,35,37)
Affinity DataEC50:  660nMpH: 7.5 T: 2°CAssay Description:The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...More data for this Ligand-Target Pair