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BDBM50157155 (2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-3-methyl-2-pyrrolidin-1-yl-butoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol::CHEMBL182794

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

InChI Key: InChIKey=KRKRBIVNILCKBI-OWPQXHQJSA-N

Data: 3 IC50

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50157155   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50157155
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-3-methyl-2-...)
Show SMILES CC(C)[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50157155
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-3-methyl-2-...)
Show SMILES CC(C)[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50157155
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-3-methyl-2-...)
Show SMILES CC(C)[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/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