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BDBM50160297 (3S,4R)-3-Phenyl-4-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-isothiochroman-7-ol::CHEMBL183333

SMILES: Oc1ccc2[C@H]([C@H](SCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1

InChI Key: InChIKey=KNKMMFVVMHOSMW-KAYWLYCHSA-N

Data: 2 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 2 hits for monomerid = 50160297   
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))
BDBM50160297
PNG
((3S,4R)-3-Phenyl-4-[4-(2-pyrrolidin-1-yl-ethoxy)-p...)
Show SMILES Oc1ccc2[C@H]([C@H](SCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H29NO2S/c29-23-10-13-25-22(18-23)19-31-27(21-6-2-1-3-7-21)26(25)20-8-11-24(12-9-20)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,26-27,29H,4-5,14-17,19H2/t26-,27-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 15: 715-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.018
BindingDB Entry DOI: 10.7270/Q28K78KJ
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50160297
PNG
((3S,4R)-3-Phenyl-4-[4-(2-pyrrolidin-1-yl-ethoxy)-p...)
Show SMILES Oc1ccc2[C@H]([C@H](SCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H29NO2S/c29-23-10-13-25-22(18-23)19-31-27(21-6-2-1-3-7-21)26(25)20-8-11-24(12-9-20)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,26-27,29H,4-5,14-17,19H2/t26-,27-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 15: 715-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.018
BindingDB Entry DOI: 10.7270/Q28K78KJ
More data for this
Ligand-Target Pair