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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Vitamin D3 receptor' and Ligand = 'BDBM50455853'   
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))
BDBM50455853
PNG
(CHEMBL4202828)
Show SMILES CC\C(=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)c1cccc(CCCCCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1
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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 4.5n/an/an/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of fluormone from human full length VDR after 2 hrs by fluorescence polarization assay


J Med Chem 61: 4928-4937 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00337
BindingDB Entry DOI: 10.7270/Q22R3V8W
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50455853
PNG
(CHEMBL4202828)
Show SMILES CC\C(=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)c1cccc(CCCCCC(C)(C)O)c1 |r|
Show InChI InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 5.60n/an/an/an/a



University of Santiago de Compostela

Curated by ChEMBL


Assay Description
Agonist activity at VDR in human MCF7 cells assessed as increase in transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay


J Med Chem 61: 4928-4937 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00337
BindingDB Entry DOI: 10.7270/Q22R3V8W
More data for this
Ligand-Target Pair