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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50523934'   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50523934
PNG
(CHEMBL4459248)
Show SMILES CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1
Show InChI InChI=1S/C22H31NO/c1-6-12-22(13-7-2,19-9-11-21(24)17(4)15-19)18-8-10-20(23-5)16(3)14-18/h8-11,14-15,23-24H,6-7,12-13H2,1-5H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.5n/an/an/an/an/an/a



the University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay


Bioorg Med Chem 27: 1952-1961 (2019)


Article DOI: 10.1016/j.bmc.2019.03.042
BindingDB Entry DOI: 10.7270/Q24171GJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50523934
PNG
(CHEMBL4459248)
Show SMILES CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1
Show InChI InChI=1S/C22H31NO/c1-6-12-22(13-7-2,19-9-11-21(24)17(4)15-19)18-8-10-20(23-5)16(3)14-18/h8-11,14-15,23-24H,6-7,12-13H2,1-5H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 207n/an/an/an/an/an/a



the University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcrip...


Bioorg Med Chem 27: 1952-1961 (2019)


Article DOI: 10.1016/j.bmc.2019.03.042
BindingDB Entry DOI: 10.7270/Q24171GJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50523934
PNG
(CHEMBL4459248)
Show SMILES CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1
Show InChI InChI=1S/C22H31NO/c1-6-12-22(13-7-2,19-9-11-21(24)17(4)15-19)18-8-10-20(23-5)16(3)14-18/h8-11,14-15,23-24H,6-7,12-13H2,1-5H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 545n/an/an/an/a



the University of Tokyo

Curated by ChEMBL


Assay Description
Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalph...


Bioorg Med Chem 27: 1952-1961 (2019)


Article DOI: 10.1016/j.bmc.2019.03.042
BindingDB Entry DOI: 10.7270/Q24171GJ
More data for this
Ligand-Target Pair