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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50146267'   
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))
BDBM50146267
PNG
((2R,3S)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(F)c(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146267
PNG
((2R,3S)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(F)c(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146267
PNG
((2R,3S)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(F)c(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair