Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with all data for entry = 50040050
TargetVitamin D3 receptor(Homo sapiens (Human))
Showa Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50388528(CHEMBL2058272)
Show SMILES CCC(O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b22-11+/t19-,23-,24+,25-,26-,27-/m1/s1
Affinity DataIC50: 0.0290nMAssay Description:Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...More data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Showa Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50388529(CHEMBL2058273)
Show SMILES CC[C@@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1S/C30H50O3/c1-7-23(19-30(33,8-2)9-3)20(4)25-14-15-26-24(11-10-16-29(25,26)6)13-12-22-17-27(31)21(5)28(32)18-22/h12-13,20,23,25-28,31-33H,5,7-11,14-19H2,1-4,6H3/b24-13+/t20-,23+,25-,26+,27-,28-,29-/m1/s1
Affinity DataIC50: 0.380nMAssay Description:Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...More data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Showa Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50388530(CHEMBL2058274)
Show SMILES CCCC[C@@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26+,27-,28+,29-,30-,31-/m1/s1
Affinity DataIC50: 0.410nMAssay Description:Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...More data for this Ligand-Target Pair