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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM20586'   
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))
BDBM20586
PNG
(2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2
PDB

UniProtKB/SwissProt

antibodypedia
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AffyNet 
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 16.5n/an/an/an/an/an/a



University of Calcutta

Curated by ChEMBL


Assay Description
Inhibition of transcriptional activation by human estrogen receptor alpha


Bioorg Med Chem Lett 15: 957-61 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.048
BindingDB Entry DOI: 10.7270/Q28S4R5W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20586
PNG
(2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 19n/a 16.5n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 46: 2945-57 (2003)


Article DOI: 10.1021/jm030086h
BindingDB Entry DOI: 10.7270/Q2H41PQQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20586
PNG
(2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 19n/a 16.5n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 48: 364-79 (2005)


Article DOI: 10.1021/jm040858p
BindingDB Entry DOI: 10.7270/Q2CC0XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20586
PNG
(2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,...)
Show SMILES Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 19.0n/an/an/an/an/an/a



University of Calcutta

Curated by ChEMBL


Assay Description
Inhibition of binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 957-61 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.048
BindingDB Entry DOI: 10.7270/Q28S4R5W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)