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Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'frelek' and Initial = 'j'   
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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0.100n/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 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293269
PNG
((1R,3R)-5-[(E)-(5'S,7'S)-11'-hydroxy-5',7',11'-tri...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6]-[#6@H](-[#6])-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H38O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,16-17,20-21,23-25H,3,8-10,12-15H2,1-2,4-5H3/b7-6+/t16-,17+,20-,21-/m1/s1
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10n/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 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293270
PNG
((1R,3R)-5-[(E)-(5'R,7'S)-11'-Hydroxy-5',7',11'-tri...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6]-[#6@@H](-[#6])-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H38O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,16-17,20-21,23-25H,3,8-10,12-15H2,1-2,4-5H3/b7-6+/t16-,17-,20+,21+/m0/s1
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30n/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 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293268
PNG
((1R,3R)-5-((R)-11-hydroxy-7,11-dimethyldodec-2-eny...)
Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)-[#6]-[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C21H36O3/c1-16(11-9-13-21(3,4)24)10-7-5-6-8-12-18-14-19(22)17(2)20(23)15-18/h6,8,12,16,19-20,22-24H,2,5,7,9-11,13-15H2,1,3-4H3/b8-6+/t16-,19-,20-/m1/s1
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50n/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 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293272
PNG
((20S)-1alpha,25-Dihydroxy-2-methylene-8(12),14(17)...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])\[#6]=[#6](/[#6])-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H36O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,13,17,20-21,23-25H,3,8-10,12,14-15H2,1-2,4-5H3/b7-6+,16-13+/t17-,20+,21+/m0/s1
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60n/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 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293271
PNG
((7Z)-(20S)-1alpha,25-Dihydroxy-2-methylene-8(12),1...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])\[#6]=[#6](/[#6])-[#6]\[#6]=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H36O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,13,17,20-21,23-25H,3,8-10,12,14-15H2,1-2,4-5H3/b7-6-,16-13+/t17-,20+,21+/m0/s1
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>1.00E+3n/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 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293268
PNG
((1R,3R)-5-((R)-11-hydroxy-7,11-dimethyldodec-2-eny...)
Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)-[#6]-[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C21H36O3/c1-16(11-9-13-21(3,4)24)10-7-5-6-8-12-18-14-19(22)17(2)20(23)15-18/h6,8,12,16,19-20,22-24H,2,5,7,9-11,13-15H2,1,3-4H3/b8-6+/t16-,19-,20-/m1/s1
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n/an/an/an/a 50n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter ge...


Bioorg Med Chem 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293271
PNG
((7Z)-(20S)-1alpha,25-Dihydroxy-2-methylene-8(12),1...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])\[#6]=[#6](/[#6])-[#6]\[#6]=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H36O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,13,17,20-21,23-25H,3,8-10,12,14-15H2,1-2,4-5H3/b7-6-,16-13+/t17-,20+,21+/m0/s1
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n/an/an/an/a 100n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter ge...


Bioorg Med Chem 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293270
PNG
((1R,3R)-5-[(E)-(5'R,7'S)-11'-Hydroxy-5',7',11'-tri...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6]-[#6@@H](-[#6])-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H38O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,16-17,20-21,23-25H,3,8-10,12-15H2,1-2,4-5H3/b7-6+/t16-,17-,20+,21+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter ge...


Bioorg Med Chem 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293269
PNG
((1R,3R)-5-[(E)-(5'S,7'S)-11'-hydroxy-5',7',11'-tri...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6]-[#6@H](-[#6])-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H38O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,16-17,20-21,23-25H,3,8-10,12-15H2,1-2,4-5H3/b7-6+/t16-,17+,20-,21-/m1/s1
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n/an/an/an/a 90n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter ge...


Bioorg Med Chem 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
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 VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter ge...


Bioorg Med Chem 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Rattus norvegicus)
BDBM50293272
PNG
((20S)-1alpha,25-Dihydroxy-2-methylene-8(12),14(17)...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])\[#6]=[#6](/[#6])-[#6]\[#6]=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C22H36O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,13,17,20-21,23-25H,3,8-10,12,14-15H2,1-2,4-5H3/b7-6+,16-13+/t17-,20+,21+/m0/s1
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n/an/an/an/a 100n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter ge...


Bioorg Med Chem 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair