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Compile Data Set for Download or QSAR

Found 8 hits of kd data for polymerid = 50005810,5360   
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
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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Article
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n/an/an/a 0.0650n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50102248
PNG
(5-[2-(1-{2-[4-(1-Hydroxy-1-methyl-ethyl)-phenoxy]-...)
Show SMILES C[C@@H](COc1ccc(cc1)C(C)(C)O)C1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C31H44O4/c1-20(19-35-26-12-10-24(11-13-26)30(3,4)34)27-14-15-28-22(7-6-16-31(27,28)5)8-9-23-17-25(32)18-29(33)21(23)2/h8-13,20,25,27-29,32-34H,2,6-7,14-19H2,1,3-5H3/b22-8+,23-9-/t20-,25+,27?,28-,29-,31+/m0/s1
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n/an/an/a 0.0730n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50102251
PNG
(5-[2-(1-{2-[4-(1-Hydroxy-1-methyl-ethyl)-phenylsul...)
Show SMILES C[C@@H](CSc1ccc(cc1)C(C)(C)O)C1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C31H44O3S/c1-20(19-35-26-12-10-24(11-13-26)30(3,4)34)27-14-15-28-22(7-6-16-31(27,28)5)8-9-23-17-25(32)18-29(33)21(23)2/h8-13,20,25,27-29,32-34H,2,6-7,14-19H2,1,3-5H3/b22-8+,23-9-/t20-,25+,27?,28-,29-,31+/m0/s1
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n/an/an/a 0.0890n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50369964
PNG
(CALCIPOTRIENE | Calcipotriol)
Show SMILES C[C@H](\C=C\[C@@H](O)C1CC1)[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/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
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n/an/an/a 0.310n/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Binding affinity to VDR receptor


J Med Chem 44: 281-97 (2001)


Article DOI: 10.1021/jm0000214
BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/a 330n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged human VDR LBD canonical site (118 to 427) by direct isothermal titration calorimetric analysis


J Med Chem 57: 4710-9 (2014)


Article DOI: 10.1021/jm5002524
BindingDB Entry DOI: 10.7270/Q2PV6MX8
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/a 9.52E+3n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged human VDR LBD low-affinity site (118 to 427) by direct isothermal titration calorimetric analysis


J Med Chem 57: 4710-9 (2014)


Article DOI: 10.1021/jm5002524
BindingDB Entry DOI: 10.7270/Q2PV6MX8
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50203462
PNG
(CHEMBL3931161)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H17ClF3N3O4/c1-30(2)22(32)14-8-11-19-16(12-14)21(29-31(19)15-9-6-13(7-10-15)23(33)34)35-20-17(24(26,27)28)4-3-5-18(20)25/h3-12H,1-2H3,(H,33,34)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Galderma R&D

Curated by ChEMBL


Assay Description
Activity at 24 hydroxylase-fused VDR in human HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.023
BindingDB Entry DOI: 10.7270/Q2D79DDH
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/a 1.89E+4n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His-tagged human VDR LBD (118 to 427) by reverse isothermal titration calorimetric analysis


J Med Chem 57: 4710-9 (2014)


Article DOI: 10.1021/jm5002524
BindingDB Entry DOI: 10.7270/Q2PV6MX8
More data for this
Ligand-Target Pair