Compile Data Set for Download or QSAR
Found 8 Enz. Inhib. hit(s) with all data for entry = 50040624
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
Affinity DataIC50: 1.24nMAssay Description:Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assayMore data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50397221(CHEMBL2172537)
Show SMILES C[C@H](CCCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C33H56O4/c1-23(11-10-20-34)29-17-18-30-25(13-14-26-21-28(35)22-31(36)24(26)2)15-16-27(33(29,30)5)12-8-6-7-9-19-32(3,4)37/h13-14,23,27-31,34-37H,2,6-12,15-22H2,1,3-5H3/b25-13+,26-14-/t23-,27-,28-,29-,30+,31+,33-/m1/s1
Affinity DataIC50: 15.7nMAssay Description:Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assayMore data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50397223(CHEMBL2172539)
Show SMILES C[C@H](CO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C31H52O4/c1-21(20-32)27-15-16-28-23(11-12-24-18-26(33)19-29(34)22(24)2)13-14-25(31(27,28)5)10-8-6-7-9-17-30(3,4)35/h11-12,21,25-29,32-35H,2,6-10,13-20H2,1,3-5H3/b23-11+,24-12-/t21-,25-,26-,27-,28+,29+,31-/m1/s1
Affinity DataIC50: 20.9nMAssay Description:Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assayMore data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50397222(CHEMBL2172538)
Show SMILES C[C@H](CCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C32H54O4/c1-22(17-19-33)28-15-16-29-24(11-12-25-20-27(34)21-30(35)23(25)2)13-14-26(32(28,29)5)10-8-6-7-9-18-31(3,4)36/h11-12,22,26-30,33-36H,2,6-10,13-21H2,1,3-5H3/b24-11+,25-12-/t22-,26-,27-,28-,29+,30+,32-/m1/s1
Affinity DataIC50: 27.3nMAssay Description:Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assayMore data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50200182((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
Affinity DataEC50:  3.28nMAssay Description:Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50397221(CHEMBL2172537)
Show SMILES C[C@H](CCCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C33H56O4/c1-23(11-10-20-34)29-17-18-30-25(13-14-26-21-28(35)22-31(36)24(26)2)15-16-27(33(29,30)5)12-8-6-7-9-19-32(3,4)37/h13-14,23,27-31,34-37H,2,6-12,15-22H2,1,3-5H3/b25-13+,26-14-/t23-,27-,28-,29-,30+,31+,33-/m1/s1
Affinity DataEC50:  5.74nMAssay Description:Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50397222(CHEMBL2172538)
Show SMILES C[C@H](CCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C32H54O4/c1-22(17-19-33)28-15-16-29-24(11-12-25-20-27(34)21-30(35)23(25)2)13-14-26(32(28,29)5)10-8-6-7-9-18-31(3,4)36/h11-12,22,26-30,33-36H,2,6-10,13-21H2,1,3-5H3/b24-11+,25-12-/t22-,26-,27-,28-,29+,30+,32-/m1/s1
Affinity DataEC50:  9.04nMAssay Description:Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetVitamin D3 receptor(Homo sapiens (Human))
Universidad de Santiago de Compostela

Curated by ChEMBL
LigandPNGBDBM50397223(CHEMBL2172539)
Show SMILES C[C@H](CO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C31H52O4/c1-21(20-32)27-15-16-28-23(11-12-24-18-26(33)19-29(34)22(24)2)13-14-25(31(27,28)5)10-8-6-7-9-17-30(3,4)35/h11-12,21,25-29,32-35H,2,6-10,13-20H2,1,3-5H3/b23-11+,24-12-/t21-,25-,26-,27-,28+,29+,31-/m1/s1
Affinity DataEC50:  8.19nMAssay Description:Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair