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BDBM50145486 (2S,3R)-3-Cyclopentylmethyl-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol::CHEMBL315271

SMILES: Oc1ccc2O[C@H]([C@@H](CC3CCCC3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1

InChI Key: InChIKey=LYGFMXPMAQKVFA-SXOMAYOGSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50145486   
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))
BDBM50145486
PNG
((2S,3R)-3-Cyclopentylmethyl-2-[4-(2-piperidin-1-yl...)
Show SMILES Oc1ccc2O[C@H]([C@@H](CC3CCCC3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H35NO3S/c29-22-10-13-24-25(19-22)32-26(18-20-6-2-3-7-20)27(31-24)21-8-11-23(12-9-21)30-17-16-28-14-4-1-5-15-28/h8-13,19-20,26-27,29H,1-7,14-18H2/t26-,27+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 34n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
BDBM50145486
PNG
((2S,3R)-3-Cyclopentylmethyl-2-[4-(2-piperidin-1-yl...)
Show SMILES Oc1ccc2O[C@H]([C@@H](CC3CCCC3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H35NO3S/c29-22-10-13-24-25(19-22)32-26(18-20-6-2-3-7-20)27(31-24)21-8-11-23(12-9-21)30-17-16-28-14-4-1-5-15-28/h8-13,19-20,26-27,29H,1-7,14-18H2/t26-,27+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 73n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50145486
PNG
((2S,3R)-3-Cyclopentylmethyl-2-[4-(2-piperidin-1-yl...)
Show SMILES Oc1ccc2O[C@H]([C@@H](CC3CCCC3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H35NO3S/c29-22-10-13-24-25(19-22)32-26(18-20-6-2-3-7-20)27(31-24)21-8-11-23(12-9-21)30-17-16-28-14-4-1-5-15-28/h8-13,19-20,26-27,29H,1-7,14-18H2/t26-,27+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/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