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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50145490'   
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))
BDBM50145490
PNG
((2S,3R)-3-(4-Hydroxy-benzyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(C[C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
Show InChI InChI=1S/C28H31NO4S/c30-22-8-4-20(5-9-22)18-27-28(33-25-13-10-23(31)19-26(25)34-27)21-6-11-24(12-7-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,27-28,30-31H,1-3,14-18H2/t27-,28+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145490
PNG
((2S,3R)-3-(4-Hydroxy-benzyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(C[C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
Show InChI InChI=1S/C28H31NO4S/c30-22-8-4-20(5-9-22)18-27-28(33-25-13-10-23(31)19-26(25)34-27)21-6-11-24(12-7-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,27-28,30-31H,1-3,14-18H2/t27-,28+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair