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Compile Data Set for Download or QSAR

Found 13 hits of affinity data for UniProtKB/TrEMBL: Q9PTN2   
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 A


(Danio rerio)
BDBM50241974
PNG
(CHEMBL4099875)
Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@@H](O)C1=C)[C@H](C)CCCC(C)(C)O |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 0.140n/an/an/an/a



IGBMC (Institute of Genetics and of Molecular and Cellular Biology)

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction...


Eur J Med Chem 134: 86-96 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.081
BindingDB Entry DOI: 10.7270/Q2N018QM
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50241975
PNG
(CHEMBL4060864)
Show SMILES [H][C@]1(CC[C@H](O1)C(C)(C)O)[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@@H](O)C1=C |r|
Show InChI InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25-,26-,28+/m0/s1
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n/an/an/an/a>100n/an/an/an/a



IGBMC (Institute of Genetics and of Molecular and Cellular Biology)

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction...


Eur J Med Chem 134: 86-96 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.081
BindingDB Entry DOI: 10.7270/Q2N018QM
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50241976
PNG
(CHEMBL4088053)
Show SMILES [H][C@]1(CC[C@@H](O1)C(C)(C)O)[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@@H](O)C1=C |r|
Show InChI InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25-,26+,28+/m0/s1
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n/an/an/an/a>100n/an/an/an/a



IGBMC (Institute of Genetics and of Molecular and Cellular Biology)

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction...


Eur J Med Chem 134: 86-96 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.081
BindingDB Entry DOI: 10.7270/Q2N018QM
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50241977
PNG
(CHEMBL4066758)
Show SMILES [H][C@@]1(CC[C@H](O1)C(C)(C)O)[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@@H](O)C1=C |r|
Show InChI InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25+,26-,28+/m0/s1
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n/an/an/an/a>100n/an/an/an/a



IGBMC (Institute of Genetics and of Molecular and Cellular Biology)

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction...


Eur J Med Chem 134: 86-96 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.081
BindingDB Entry DOI: 10.7270/Q2N018QM
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50496699
PNG
(CHEMBL3220716)
Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@H](O)C[C@@H](O)C1=C)C(CCCC(C)(C)O)CCCC(C)(C)O |r|
Show InChI InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27+,28-,29+,32+/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



Centre National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luciferase reporter gene based transactivation assay


Medchemcomm 2: 424-429 (2011)


Article DOI: 10.1039/c1md00059d
BindingDB Entry DOI: 10.7270/Q29W0JFT
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
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 5.5n/an/an/an/a



Centre National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luciferase reporter gene based transactivation assay


Medchemcomm 2: 424-429 (2011)


Article DOI: 10.1039/c1md00059d
BindingDB Entry DOI: 10.7270/Q29W0JFT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor A


(Danio rerio)
BDBM50409927
PNG
(CHEMBL2112315)
Show SMILES CCOC(=O)\C=C\C1(CC1)[C@H](O)\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/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14+,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
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n/an/an/a>3.00E+4n/an/an/an/an/a



Institut de G£n£tique et de Biologie Mol£culaire et Cellulaire (IGBMC)

Curated by ChEMBL


Assay Description
Binding affinity to zebrafish VDR LBD assessed as Kd for fluorescein-labeled SRC1 NR2 peptide binding by micro-scale thermophoresis method


J Med Chem 63: 9457-9463 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00656
BindingDB Entry DOI: 10.7270/Q28919DP
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50496700
PNG
(CHEMBL3220717)
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@@H](-[#8])-[#6]-1)[#6@@H](-[#6]-[#6]-[#6]C([#8])(C([2H])([2H])[2H])C([2H])([2H])[2H])-[#6]C#CC([#8])(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23-,24-,25+,26-,28+/m0/s1/i1D3,2D3
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n/an/an/a 1.80E+3n/an/an/an/an/a



Centre National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish VDR LBD assessed as binding affinity to TAMRA-labeled SRC-1 peptide by fluorescence anisotropy assay


Medchemcomm 2: 424-429 (2011)


Article DOI: 10.1039/c1md00059d
BindingDB Entry DOI: 10.7270/Q29W0JFT
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50496701
PNG
(CHEMBL3220718)
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@@H](-[#8])-[#6]-1)[#6@H](-[#6]-[#6]-[#6]C([#8])(C([2H])([2H])[2H])C([2H])([2H])[2H])-[#6]C#CC([#8])(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23+,24+,25-,26+,28-/m1/s1/i1D3,2D3
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n/an/an/a 1.80E+3n/an/an/an/an/a



Centre National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish VDR LBD assessed as binding affinity to TAMRA-labeled SRC-1 peptide by fluorescence anisotropy assay


Medchemcomm 2: 424-429 (2011)


Article DOI: 10.1039/c1md00059d
BindingDB Entry DOI: 10.7270/Q29W0JFT
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50496701
PNG
(CHEMBL3220718)
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@@H](-[#8])-[#6]-1)[#6@H](-[#6]-[#6]-[#6]C([#8])(C([2H])([2H])[2H])C([2H])([2H])[2H])-[#6]C#CC([#8])(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23+,24+,25-,26+,28-/m1/s1/i1D3,2D3
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n/an/an/an/a 0.25n/an/an/an/a



Centre National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luciferase reporter gene based transactivation assay


Medchemcomm 2: 424-429 (2011)


Article DOI: 10.1039/c1md00059d
BindingDB Entry DOI: 10.7270/Q29W0JFT
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
BDBM50496699
PNG
(CHEMBL3220716)
Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@H](O)C[C@@H](O)C1=C)C(CCCC(C)(C)O)CCCC(C)(C)O |r|
Show InChI InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27+,28-,29+,32+/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



Centre National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish VDR LBD assessed as binding affinity to TAMRA-labeled SRC-1 peptide by fluorescence anisotropy assay


Medchemcomm 2: 424-429 (2011)


Article DOI: 10.1039/c1md00059d
BindingDB Entry DOI: 10.7270/Q29W0JFT
More data for this
Ligand-Target Pair
Vitamin D3 receptor A


(Danio rerio)
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/a 1.20E+3n/an/an/an/an/a



Institut de G£n£tique et de Biologie Mol£culaire et Cellulaire (IGBMC)

Curated by ChEMBL


Assay Description
Binding affinity to zebrafish VDR LBD assessed as Kd for fluorescein-labeled SRC1 NR2 peptide binding by micro-scale thermophoresis method


J Med Chem 63: 9457-9463 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00656
BindingDB Entry DOI: 10.7270/Q28919DP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor A


(Danio rerio)
BDBM50496700
PNG
(CHEMBL3220717)
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@@H](-[#8])-[#6]-1)[#6@@H](-[#6]-[#6]-[#6]C([#8])(C([2H])([2H])[2H])C([2H])([2H])[2H])-[#6]C#CC([#8])(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23-,24-,25+,26-,28+/m0/s1/i1D3,2D3
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n/an/an/an/a 0.150n/an/an/an/a



Centre National de la Recherche Scientifique

Curated by ChEMBL


Assay Description
Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luciferase reporter gene based transactivation assay


Medchemcomm 2: 424-429 (2011)


Article DOI: 10.1039/c1md00059d
BindingDB Entry DOI: 10.7270/Q29W0JFT
More data for this
Ligand-Target Pair