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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Vitamin D receptor' and Ligand = 'BDBM50417518'   
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 D receptor


(Rattus norvegicus)
BDBM50417518
PNG
(CHEMBL1630758)
Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1)[C@H](C)CCC[C@@H](C)O |r,wU:16.18,10.12,18.20,28.32,wD:20.22,4.4,1.0,23.26,@:18,(22,-29.84,;20.52,-30.25,;21.41,-31.5,;20.5,-32.73,;19.05,-32.25,;19.04,-33.79,;17.73,-33.02,;16.38,-32.25,;16.39,-30.71,;17.73,-29.94,;19.06,-30.72,;19.05,-29.17,;17.73,-34.56,;16.39,-35.33,;16.39,-36.87,;17.72,-37.64,;17.72,-39.18,;19.06,-39.96,;16.39,-39.95,;16.39,-41.49,;15.07,-39.18,;13.73,-39.96,;15.07,-37.64,;20.5,-28.71,;19.16,-27.96,;21.86,-27.98,;23.17,-28.79,;24.53,-28.07,;25.84,-28.88,;27.19,-28.15,;25.83,-30.41,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22-,23+,24-,25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/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


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417518
PNG
(CHEMBL1630758)
Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1)[C@H](C)CCC[C@@H](C)O |r,wU:16.18,10.12,18.20,28.32,wD:20.22,4.4,1.0,23.26,@:18,(22,-29.84,;20.52,-30.25,;21.41,-31.5,;20.5,-32.73,;19.05,-32.25,;19.04,-33.79,;17.73,-33.02,;16.38,-32.25,;16.39,-30.71,;17.73,-29.94,;19.06,-30.72,;19.05,-29.17,;17.73,-34.56,;16.39,-35.33,;16.39,-36.87,;17.72,-37.64,;17.72,-39.18,;19.06,-39.96,;16.39,-39.95,;16.39,-41.49,;15.07,-39.18,;13.73,-39.96,;15.07,-37.64,;20.5,-28.71,;19.16,-27.96,;21.86,-27.98,;23.17,-28.79,;24.53,-28.07,;25.84,-28.88,;27.19,-28.15,;25.83,-30.41,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22-,23+,24-,25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/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...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417518
PNG
(CHEMBL1630758)
Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1)[C@H](C)CCC[C@@H](C)O |r,wU:16.18,10.12,18.20,28.32,wD:20.22,4.4,1.0,23.26,@:18,(22,-29.84,;20.52,-30.25,;21.41,-31.5,;20.5,-32.73,;19.05,-32.25,;19.04,-33.79,;17.73,-33.02,;16.38,-32.25,;16.39,-30.71,;17.73,-29.94,;19.06,-30.72,;19.05,-29.17,;17.73,-34.56,;16.39,-35.33,;16.39,-36.87,;17.72,-37.64,;17.72,-39.18,;19.06,-39.96,;16.39,-39.95,;16.39,-41.49,;15.07,-39.18,;13.73,-39.96,;15.07,-37.64,;20.5,-28.71,;19.16,-27.96,;21.86,-27.98,;23.17,-28.79,;24.53,-28.07,;25.84,-28.88,;27.19,-28.15,;25.83,-30.41,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22-,23+,24-,25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417518
PNG
(CHEMBL1630758)
Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1)[C@H](C)CCC[C@@H](C)O |r,wU:16.18,10.12,18.20,28.32,wD:20.22,4.4,1.0,23.26,@:18,(22,-29.84,;20.52,-30.25,;21.41,-31.5,;20.5,-32.73,;19.05,-32.25,;19.04,-33.79,;17.73,-33.02,;16.38,-32.25,;16.39,-30.71,;17.73,-29.94,;19.06,-30.72,;19.05,-29.17,;17.73,-34.56,;16.39,-35.33,;16.39,-36.87,;17.72,-37.64,;17.72,-39.18,;19.06,-39.96,;16.39,-39.95,;16.39,-41.49,;15.07,-39.18,;13.73,-39.96,;15.07,-37.64,;20.5,-28.71,;19.16,-27.96,;21.86,-27.98,;23.17,-28.79,;24.53,-28.07,;25.84,-28.88,;27.19,-28.15,;25.83,-30.41,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22-,23+,24-,25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
20n/an/an/an/an/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...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair