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Compile Data Set for Download or QSAR

Found 718 hits Enz. Inhib. hit(s) with Target = 'Vitamin D receptor' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Vitamin D receptor


(Homo sapiens (Human))
BDBM93062
PNG
(Vitamin D analog, 11 | Vitamin D analog, 15)
Show SMILES C[C@@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3/b19-9-,20-10+/t17-,18?,21?,22?,23+,24+,25+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93061
PNG
(Vitamin D analog, 6)
Show SMILES C[C@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1S/C25H40O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3/b20-10+/t17-,21?,22?,23-,24-,25-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93067
PNG
(Vitamin D analog, 13 | Vitamin D analog, 17)
Show SMILES CCCC[C@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O2/c1-5-6-8-17(2)21-12-13-22-20(9-7-14-25(21,22)4)11-10-19-15-23(26)18(3)24(27)16-19/h10-11,17-18,21-24,26-27H,5-9,12-16H2,1-4H3/b19-10-,20-11+/t17-,18?,21?,22?,23+,24+,25+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93064
PNG
(Vitamin D analog, 9)
Show SMILES CCCC[C@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1S/C25H40O2/c1-5-6-8-17(2)21-12-13-22-20(9-7-14-25(21,22)4)11-10-19-15-23(26)18(3)24(27)16-19/h10-11,17,21-24,26-27H,3,5-9,12-16H2,1-2,4H3/b20-11+/t17-,21?,22?,23+,24+,25+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93072
PNG
(Vitamin D analog, 7)
Show SMILES C[C@@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1S/C25H40O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3/b20-10+/t17-,21?,22?,23+,24+,25+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93063
PNG
(Vitamin D analog, 8)
Show SMILES CCCC[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(=C)[C@H](O)C1
Show InChI InChI=1S/C25H40O2/c1-5-6-8-17(2)21-12-13-22-20(9-7-14-25(21,22)4)11-10-19-15-23(26)18(3)24(27)16-19/h10-11,17,21-24,26-27H,3,5-9,12-16H2,1-2,4H3/b20-11+/t17-,21?,22?,23-,24-,25-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM36717
PNG
(1,25(OH)2D3)
Show SMILES CC(CCCC(C)(C)O)C1CCC2CC(CCC12C)\C=C\C=C1\C[C@@H](C)C[C@H](C)C1=C
Show InChI InChI=1S/C30H50O/c1-21-18-23(3)24(4)26(19-21)12-8-11-25-15-17-30(7)27(20-25)13-14-28(30)22(2)10-9-16-29(5,6)31/h8,11-12,21-23,25,27-28,31H,4,9-10,13-20H2,1-3,5-7H3/b11-8+,26-12-/t21-,22?,23-,25?,27?,28?,30?/m0/s1
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0.5 -49.3n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93065
PNG
(Vitamin D analog, 10 | Vitamin D analog, 14)
Show SMILES C[C@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3/b19-9-,20-10+/t17-,18?,21?,22?,23-,24-,25-/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93066
PNG
(Vitamin D analog, 12 | Vitamin D analog, 16)
Show SMILES CCCC[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O2/c1-5-6-8-17(2)21-12-13-22-20(9-7-14-25(21,22)4)11-10-19-15-23(26)18(3)24(27)16-19/h10-11,17-18,21-24,26-27H,5-9,12-16H2,1-4H3/b19-10-,20-11+/t17-,18?,21?,22?,23-,24-,25-/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50329707
PNG
((S)-3-(4-(3-(4-((S)-2-hydroxy-3,3-dimethylbutoxy)-...)
Show SMILES CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26+/m0/s1
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11n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


Bioorg Med Chem Lett 20: 6661-6 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50329706
PNG
((2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimet...)
Show SMILES CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1
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12n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


Bioorg Med Chem Lett 20: 6661-6 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93062
PNG
(Vitamin D analog, 11 | Vitamin D analog, 15)
Show SMILES C[C@@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3/b19-9-,20-10+/t17-,18?,21?,22?,23+,24+,25+/m0/s1
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50n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93065
PNG
(Vitamin D analog, 10 | Vitamin D analog, 14)
Show SMILES C[C@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3/b19-9-,20-10+/t17-,18?,21?,22?,23-,24-,25-/m1/s1
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50n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93067
PNG
(Vitamin D analog, 13 | Vitamin D analog, 17)
Show SMILES CCCC[C@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O2/c1-5-6-8-17(2)21-12-13-22-20(9-7-14-25(21,22)4)11-10-19-15-23(26)18(3)24(27)16-19/h10-11,17-18,21-24,26-27H,5-9,12-16H2,1-4H3/b19-10-,20-11+/t17-,18?,21?,22?,23+,24+,25+/m0/s1
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100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM36722
PNG
(LG190178)
Show SMILES CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H40O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,29-30H,8-9,16-18H2,1-7H3
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150 -36.2n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50329704
PNG
((R)-3-(4-(3-(4-((R)-2-hydroxy-3,3-dimethylbutoxy)-...)
Show SMILES CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26+/m1/s1
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320n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


Bioorg Med Chem Lett 20: 6661-6 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50329705
PNG
((R)-3-(4-(3-(4-((S)-2-hydroxy-3,3-dimethylbutoxy)-...)
Show SMILES CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m1/s1
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740n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


Bioorg Med Chem Lett 20: 6661-6 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM36719
PNG
(LG190119)
Show SMILES Cc1cc(ccc1OCC(=O)C(C)(C)C)C1(CCCCC1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C32H44O4/c1-22-18-24(12-14-26(22)35-20-28(33)30(3,4)5)32(16-10-9-11-17-32)25-13-15-27(23(2)19-25)36-21-29(34)31(6,7)8/h12-15,18-19H,9-11,16-17,20-21H2,1-8H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM36721
PNG
(LG190176)
Show SMILES CCC(CC)(c1ccc(OCC2CO2)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H38O4/c1-8-28(9-2,21-10-12-24(19(3)14-21)31-17-23-16-30-23)22-11-13-25(20(4)15-22)32-18-26(29)27(5,6)7/h10-15,23H,8-9,16-18H2,1-7H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM36718
PNG
(LG190090)
Show SMILES CC(C)(C)C(=O)COc1ccc(cc1Cl)C(C)(C)c1ccc(OCC(=O)C(C)(C)C)c(Cl)c1
Show InChI InChI=1S/C27H34Cl2O4/c1-25(2,3)23(30)15-32-21-11-9-17(13-19(21)28)27(7,8)18-10-12-22(20(29)14-18)33-16-24(31)26(4,5)6/h9-14H,15-16H2,1-8H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM36720
PNG
(LG190155)
Show SMILES CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C31H44O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18H,11-12,19-20H2,1-10H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441908
PNG
(CHEMBL2437291)
Show SMILES Cc1ccc(cc1)-c1csc(=N)n1CC(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C22H24N4OS/c1-17-7-9-18(10-8-17)20-16-28-22(23)26(20)15-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,16,23H,11-15H2,1H3
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1.03E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441910
PNG
(CHEMBL2437293)
Show SMILES N=c1scc(-c2ccccc2)n1CC(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C21H22N4OS/c22-21-25(19(16-27-21)17-7-3-1-4-8-17)15-20(26)24-13-11-23(12-14-24)18-9-5-2-6-10-18/h1-10,16,22H,11-15H2
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1.60E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441912
PNG
(CHEMBL2437295)
Show SMILES CC(=O)N1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H19ClN4O2S/c1-12(23)20-6-8-21(9-7-20)16(24)10-22-15(11-25-17(22)19)13-2-4-14(18)5-3-13/h2-5,11,19H,6-10H2,1H3
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2.28E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441911
PNG
(CHEMBL2437294)
Show SMILES CC(=O)N1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(C)cc1
Show InChI InChI=1S/C18H22N4O2S/c1-13-3-5-15(6-4-13)16-12-25-18(19)22(16)11-17(24)21-9-7-20(8-10-21)14(2)23/h3-6,12,19H,7-11H2,1-2H3
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2.84E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441909
PNG
(CHEMBL2437292)
Show SMILES Clc1ccc(cc1)-c1csc(=N)n1CC(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C21H21ClN4OS/c22-17-8-6-16(7-9-17)19-15-28-21(23)26(19)14-20(27)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h1-9,15,23H,10-14H2
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3.07E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441915
PNG
(CHEMBL2437298)
Show SMILES CN1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H19ClN4OS/c1-19-6-8-20(9-7-19)15(22)10-21-14(11-23-16(21)18)12-2-4-13(17)5-3-12/h2-5,11,18H,6-10H2,1H3
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3.66E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM93066
PNG
(Vitamin D analog, 12 | Vitamin D analog, 16)
Show SMILES CCCC[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1
Show InChI InChI=1S/C25H42O2/c1-5-6-8-17(2)21-12-13-22-20(9-7-14-25(21,22)4)11-10-19-15-23(26)18(3)24(27)16-19/h10-11,17-18,21-24,26-27H,5-9,12-16H2,1-4H3/b19-10-,20-11+/t17-,18?,21?,22?,23-,24-,25-/m1/s1
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4.00E+3n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441918
PNG
(CHEMBL2437302)
Show SMILES Clc1ccc(cc1)-c1csc(=N)n1CC(=O)N1CCOCC1
Show InChI InChI=1S/C15H16ClN3O2S/c16-12-3-1-11(2-4-12)13-10-22-15(17)19(13)9-14(20)18-5-7-21-8-6-18/h1-4,10,17H,5-9H2
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4.13E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441913
PNG
(CHEMBL2437297)
Show SMILES CC(=O)N1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2S/c1-13(22)19-7-9-20(10-8-19)16(23)11-21-15(12-24-17(21)18)14-5-3-2-4-6-14/h2-6,12,18H,7-11H2,1H3
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4.66E+3n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441917
PNG
(CHEMBL2437299)
Show SMILES Cc1ccc(cc1)-c1csc(=N)n1CC(=O)N1CCOCC1
Show InChI InChI=1S/C16H19N3O2S/c1-12-2-4-13(5-3-12)14-11-22-16(17)19(14)10-15(20)18-6-8-21-9-7-18/h2-5,11,17H,6-10H2,1H3
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1.37E+4n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441914
PNG
(CHEMBL2437296)
Show SMILES CN1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(C)cc1
Show InChI InChI=1S/C17H22N4OS/c1-13-3-5-14(6-4-13)15-12-23-17(18)21(15)11-16(22)20-9-7-19(2)8-10-20/h3-6,12,18H,7-11H2,1-2H3
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1.71E+4n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441919
PNG
(CHEMBL2437301)
Show SMILES N=c1scc(-c2ccccc2)n1CC(=O)N1CCOCC1
Show InChI InChI=1S/C15H17N3O2S/c16-15-18(10-14(19)17-6-8-20-9-7-17)13(11-21-15)12-4-2-1-3-5-12/h1-5,11,16H,6-10H2
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2.44E+4n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50441916
PNG
(CHEMBL2437300)
Show SMILES CN1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccccc1
Show InChI InChI=1S/C16H20N4OS/c1-18-7-9-19(10-8-18)15(21)11-20-14(12-22-16(20)17)13-5-3-2-4-6-13/h2-6,12,17H,7-11H2,1H3
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2.83E+4n/an/an/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of human vitamin D3 receptor


Eur J Med Chem 69: 908-19 (2013)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50388528
PNG
(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
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n/an/a 0.0290n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...


J Med Chem 55: 4373-81 (2012)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((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
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n/an/a 0.0600n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs


Bioorg Med Chem 23: 7274-81 (2015)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((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
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n/an/a 0.0800n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50135039
PNG
(CHEMBL3745849)
Show SMILES C[C@]12CCC\C(=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3)[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24?,25?,26?,28-,29-,30+,31+,32+,33+,34?/s2
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n/an/a 0.0900n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with NCoR assessed as decrease in NCoR recruitment by two-hybrid ass...


J Med Chem 58: 9510-21 (2015)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((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
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n/an/a 0.100n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with NCoR assessed as decrease in NCoR recruitment by two-hybrid ass...


J Med Chem 58: 9510-21 (2015)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50013605
PNG
(CHEMBL3264162)
Show SMILES CCCC[C@H](CC(C)(C)O)[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/c1-7-8-10-24(19-29(4,5)33)20(2)25-14-15-26-23(11-9-16-30(25,26)6)13-12-22-17-27(31)21(3)28(32)18-22/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b23-13+/t20-,24-,25-,26+,27-,28-,30-/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50129805
PNG
(CHEMBL3629552)
Show SMILES CCCCCC[C@@H](CCO)[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=1/C30H50O3/c1-5-6-7-8-10-24(16-18-31)21(2)26-14-15-27-25(11-9-17-30(26,27)4)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,31-33H,3,5-11,14-20H2,1-2,4H3/b25-13+/t21-,24+,26-,27+,28-,29-,30-/s2
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n/an/a 0.210n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs


Bioorg Med Chem 23: 7274-81 (2015)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50013603
PNG
(CHEMBL3264160)
Show SMILES CCCC[C@H](CCO)[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/c1-5-6-8-22(14-16-29)19(2)24-12-13-25-23(9-7-15-28(24,25)4)11-10-21-17-26(30)20(3)27(31)18-21/h10-11,19,22,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b23-11+/t19-,22-,24-,25+,26-,27-,28-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50013612
PNG
(CHEMBL3264166)
Show SMILES CCCC[C@H](CCC(C)(C)O)[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/C31H52O3/c1-7-8-10-24(16-18-30(4,5)34)21(2)26-14-15-27-25(11-9-17-31(26,27)6)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b25-13+/t21-,24-,26-,27+,28-,29-,31-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((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
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n/an/a 0.350n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain


J Med Chem 58: 9510-21 (2015)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50388529
PNG
(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
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n/an/a 0.380n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...


J Med Chem 55: 4373-81 (2012)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50388530
PNG
(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
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n/an/a 0.410n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...


J Med Chem 55: 4373-81 (2012)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50015318
PNG
(CHEMBL3263871)
Show SMILES C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[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/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25?,26?,27?,29-,30+,31-,32-,33-,34-,35?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1,25(OH)2D3 from GST-fused human VDR-LBD expressed in Escherichia coli BL21


J Med Chem 57: 4073-87 (2014)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((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
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n/an/a 0.700n/an/an/an/an/an/a



The University of Texas

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-dihydroxyvitamin D3 from human VDR by HAP assay


J Med Chem 49: 7513-7 (2006)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((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
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n/an/a 0.800n/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Displacement of 1alpha, 25-(OH)[3H]D3 from human VDR expressed in COS1 cells


J Med Chem 50: 5824-32 (2007)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Homo sapiens (Human))
BDBM50013607
PNG
(CHEMBL3264164)
Show SMILES CCCC[C@H](CCCO)[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/C29H48O3/c1-5-6-9-23(11-8-17-30)20(2)25-14-15-26-24(10-7-16-29(25,26)4)13-12-22-18-27(31)21(3)28(32)19-22/h12-13,20,23,25-28,30-32H,3,5-11,14-19H2,1-2,4H3/b24-13+/t20-,23-,25-,26+,27-,28-,29-/m1/s1
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n/an/a 0.890n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)

More data for this
Ligand-Target Pair
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