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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Vitamin D receptor' AND taxid = 9913   
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


(Bos taurus)
BDBM50205233
PNG
((20S,22R)-22-methyl-1-alpha-25-dihydroxy-vitamin D...)
Show SMILES CC[C@H](CCC(C)(C)O)[C@H](C)[C@H]1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C29H48O3/c1-7-21(14-16-28(4,5)32)19(2)25-12-13-26-22(9-8-15-29(25,26)6)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,30-32H,3,7-9,12-18H2,1-2,4-6H3/b22-10+,23-11-/t19-,21+,24+,25+,26?,27-,29+/m0/s1
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n/an/an/an/a 0.0180n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus


J Med Chem 50: 932-9 (2007)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50205234
PNG
((20S,22R)-22-methyl-1-alpha-25-dihydroxy-vitamin D...)
Show SMILES C[C@H](CCC(C)(C)O)[C@H](C)[C@H]1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)24-11-12-25-21(8-7-14-28(24,25)6)9-10-22-16-23(29)17-26(30)20(22)3/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b21-9+,22-10-/t18-,19+,23-,24-,25?,26+,28-/m1/s1
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n/an/an/an/a 0.0310n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus


J Med Chem 50: 932-9 (2007)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
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/an/an/a 0.0710n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus


J Med Chem 50: 932-9 (2007)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50205235
PNG
((20S,22R)-22-methyl-1-alpha-25-dihydroxy-vitamin D...)
Show SMILES CCCC[C@H](CCC(C)(C)O)[C@H](C)[C@H]1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C31H52O3/c1-7-8-10-23(16-18-30(4,5)34)21(2)27-14-15-28-24(11-9-17-31(27,28)6)12-13-25-19-26(32)20-29(33)22(25)3/h12-13,21,23,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b24-12+,25-13-/t21-,23+,26+,27+,28?,29-,31+/m0/s1
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n/an/an/an/a 0.890n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus


J Med Chem 50: 932-9 (2007)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
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/an/an/a 0.0500n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293092
PNG
(22R-Butyl-1alpha,24-dihydroxy-24,25,26-trinorvitam...)
Show SMILES CCCC[C@H](CCO)[C@@H](C)[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/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21-,24-,25-,26+,27+,28-/m1/s1
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n/an/an/an/a 11n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293099
PNG
((1alpha,22S,24S)-22-Butyl-1,24-dihydroxyvitamin D3...)
Show SMILES CCCC[C@@H](C[C@H](O)C(C)C)[C@@H](C)[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/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24+,26-,27-,28+,29+,30+,31-/m1/s1
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n/an/an/an/a 3.80n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293094
PNG
((1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2...)
Show SMILES CCCC[C@@H](CCO)[C@H](C)[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/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21-,24+,25+,26-,27-,28+/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293095
PNG
(20S,22R-Butyl-1alpha,24-dihydroxy-24,25,26-trinorv...)
Show SMILES CCCC[C@H](CCO)[C@H](C)[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/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21+,24+,25+,26-,27-,28+/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293096
PNG
((1alpha,22R,24R)-22-Butyl-1,24-dihydroxyvitamin D3...)
Show SMILES CCCC[C@H](C[C@@H](O)C(C)C)[C@@H](C)[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/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24-,26-,27-,28+,29-,30+,31-/m1/s1
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n/an/an/an/a 16n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293097
PNG
((1alpha,22R,24S)-22-Butyl-1,24-dihydroxyvitamin D3...)
Show SMILES CCCC[C@H](C[C@H](O)C(C)C)[C@@H](C)[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/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24-,26-,27-,28+,29+,30+,31-/m1/s1
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n/an/an/an/a 3.40n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293098
PNG
((1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2...)
Show SMILES CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[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/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24+,26-,27-,28+,29-,30+,31-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair
Vitamin D receptor


(Bos taurus)
BDBM50293093
PNG
((1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2...)
Show SMILES CCCC[C@@H](CCO)[C@@H](C)[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/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21+,24-,25-,26+,27+,28-/m1/s1
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n/an/an/an/a 1.20n/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor


J Med Chem 52: 1438-49 (2010)

More data for this
Ligand-Target Pair