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PubMed code 24742174

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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


(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 |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/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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013605
PNG
(CHEMBL3264162)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#6]-[#6])-[#6]C([#6])([#6])[#8] |r|
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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013603
PNG
(CHEMBL3264160)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@@H](-[#6]-[#6]-[#8])-[#6]-[#6]-[#6]-[#6] |r|
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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013612
PNG
(CHEMBL3264166)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#6]-[#6])-[#6]-[#6]C([#6])([#6])[#8] |r|
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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013607
PNG
(CHEMBL3264164)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#6]-[#6])-[#6]-[#6]-[#6]-[#8] |r|
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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013642
PNG
(CHEMBL3264169)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6])-[#6]C([#8])([#6]-[#6])[#6]-[#6] |r|
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 1.60n/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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013606
PNG
(CHEMBL3264163)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6])-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C28H46O3/c1-7-21(17-27(4,5)31)18(2)23-12-13-24-22(9-8-14-28(23,24)6)11-10-20-15-25(29)19(3)26(30)16-20/h10-11,18,21,23-26,29-31H,3,7-9,12-17H2,1-2,4-6H3/b22-11+/t18-,21-,23-,24+,25-,26-,28-/m1/s1
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n/an/a 1.60n/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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013618
PNG
(CHEMBL3264168)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#6]-[#6])-[#6]C([#8])([#6]-[#6])[#6]-[#6] |r|
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 1.80n/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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013617
PNG
(CHEMBL3264167)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6])-[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C29H48O3/c1-7-22(14-16-28(4,5)32)19(2)24-12-13-25-23(9-8-15-29(24,25)6)11-10-21-17-26(30)20(3)27(31)18-21/h10-11,19,22,24-27,30-32H,3,7-9,12-18H2,1-2,4-6H3/b23-11+/t19-,22-,24-,25+,26-,27-,29-/m1/s1
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n/an/a 2.40n/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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013604
PNG
(CHEMBL3264161)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6])-[#6]-[#6]-[#8] |r|
Show InChI InChI=1S/C26H42O3/c1-5-20(12-14-27)17(2)22-10-11-23-21(7-6-13-26(22,23)4)9-8-19-15-24(28)18(3)25(29)16-19/h8-9,17,20,22-25,27-29H,3,5-7,10-16H2,1-2,4H3/b21-9+/t17-,20-,22-,23+,24-,25-,26-/m1/s1
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n/an/a 2.90n/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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50013610
PNG
(CHEMBL3264165)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6])-[#6]-[#6]-[#6]-[#8] |r|
Show InChI InChI=1S/C27H44O3/c1-5-21(9-7-15-28)18(2)23-12-13-24-22(8-6-14-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h10-11,18,21,23-26,28-30H,3,5-9,12-17H2,1-2,4H3/b22-11+/t18-,21-,23-,24+,25-,26-,27-/m1/s1
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n/an/a 7.20n/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)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%