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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50026976   
Target/Host
(Institution)
LigandTarget/Host
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 D3 receptor


(Rattus norvegicus)
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 |r|
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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0.0500n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 16: 8563-73 (2008)


Article DOI: 10.1016/j.bmc.2008.08.011
BindingDB Entry DOI: 10.7270/Q20001X4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50292629
PNG
((23S)-25-dehydro-2-methylene-19-nor-1alpha-hydroxy...)
Show SMILES [#6]-[#6@H](-[#6]-[#6@H]-1-[#6]-[#6](=[#6])-[#6](=O)-[#8]-1)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H38O4/c1-16(12-21-13-17(2)26(30)31-21)22-9-10-23-20(6-5-11-27(22,23)4)8-7-19-14-24(28)18(3)25(29)15-19/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b20-8+/t16-,21+,22-,23+,24-,25-,27-/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 16: 8563-73 (2008)


Article DOI: 10.1016/j.bmc.2008.08.011
BindingDB Entry DOI: 10.7270/Q20001X4
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50292630
PNG
((23R)-25-dehydro-2-methylene-19-nor-1alpha-hydroxy...)
Show SMILES [#6]-[#6@H](-[#6]-[#6@@H]-1-[#6]-[#6](=[#6])-[#6](=O)-[#8]-1)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H38O4/c1-16(12-21-13-17(2)26(30)31-21)22-9-10-23-20(6-5-11-27(22,23)4)8-7-19-14-24(28)18(3)25(29)15-19/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b20-8+/t16-,21-,22-,23+,24-,25-,27-/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 16: 8563-73 (2008)


Article DOI: 10.1016/j.bmc.2008.08.011
BindingDB Entry DOI: 10.7270/Q20001X4
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
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 |r|
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 0.200n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


Bioorg Med Chem 16: 8563-73 (2008)


Article DOI: 10.1016/j.bmc.2008.08.011
BindingDB Entry DOI: 10.7270/Q20001X4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50292630
PNG
((23R)-25-dehydro-2-methylene-19-nor-1alpha-hydroxy...)
Show SMILES [#6]-[#6@H](-[#6]-[#6@@H]-1-[#6]-[#6](=[#6])-[#6](=O)-[#8]-1)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H38O4/c1-16(12-21-13-17(2)26(30)31-21)22-9-10-23-20(6-5-11-27(22,23)4)8-7-19-14-24(28)18(3)25(29)15-19/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b20-8+/t16-,21-,22-,23+,24-,25-,27-/m1/s1
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Article
PubMed
n/an/an/an/a 100n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


Bioorg Med Chem 16: 8563-73 (2008)


Article DOI: 10.1016/j.bmc.2008.08.011
BindingDB Entry DOI: 10.7270/Q20001X4
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50292629
PNG
((23S)-25-dehydro-2-methylene-19-nor-1alpha-hydroxy...)
Show SMILES [#6]-[#6@H](-[#6]-[#6@H]-1-[#6]-[#6](=[#6])-[#6](=O)-[#8]-1)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H38O4/c1-16(12-21-13-17(2)26(30)31-21)22-9-10-23-20(6-5-11-27(22,23)4)8-7-19-14-24(28)18(3)25(29)15-19/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b20-8+/t16-,21+,22-,23+,24-,25-,27-/m1/s1
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Article
PubMed
n/an/an/an/a 2n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


Bioorg Med Chem 16: 8563-73 (2008)


Article DOI: 10.1016/j.bmc.2008.08.011
BindingDB Entry DOI: 10.7270/Q20001X4
More data for this
Ligand-Target Pair