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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Vitamin D3 receptor' and Ligand = 'BDBM50292630'   
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)
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


(Homo sapiens (Human))
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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n/an/a 300n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Antagonist activity at human VDR in HEK293 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferas...


Bioorg Med Chem 16: 457-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.017
BindingDB Entry DOI: 10.7270/Q2VD70BN
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
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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n/an/a 1.00E+3n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Antagonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase ...


Bioorg Med Chem 16: 457-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.017
BindingDB Entry DOI: 10.7270/Q2VD70BN
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
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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n/an/an/an/a 150n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Agonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase rep...


Bioorg Med Chem 16: 457-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.017
BindingDB Entry DOI: 10.7270/Q2VD70BN
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
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 200n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Agonist activity at human VDR in HEK293 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase r...


Bioorg Med Chem 16: 457-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.017
BindingDB Entry DOI: 10.7270/Q2VD70BN
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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Article
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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 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)
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
PDB
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UniChem

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Article
PubMed
n/an/an/an/a 20n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [3H]1,25-(OH)2D3 from rat recombinant His-tagged VDR ligand-binding domain expressed in Escherichia coli BL21


Bioorg Med Chem 16: 457-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.017
BindingDB Entry DOI: 10.7270/Q2VD70BN
More data for this
Ligand-Target Pair