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BDBM50157159 (2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-methyl-2-pyrrolidin-1-yl-propoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol::CHEMBL179852

SMILES: CC(C)(COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1

InChI Key: InChIKey=ZTMDXFVSRFQNLX-RRPNLBNLSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50157159   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50157159
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-methyl-2-pyrr...)
Show SMILES CC(C)(COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-28(2,29-15-3-4-16-29)18-32-23-12-7-19(8-13-23)26-27(20-5-9-21(30)10-6-20)34-25-17-22(31)11-14-24(25)33-26/h5-14,17,26-27,30-31H,3-4,15-16,18H2,1-2H3/t26-,27+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human estrogen receptor beta


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157159
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-methyl-2-pyrr...)
Show SMILES CC(C)(COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-28(2,29-15-3-4-16-29)18-32-23-12-7-19(8-13-23)26-27(20-5-9-21(30)10-6-20)34-25-17-22(31)11-14-24(25)33-26/h5-14,17,26-27,30-31H,3-4,15-16,18H2,1-2H3/t26-,27+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair