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BDBM50055569 CHEMBL46937::[2-(4-Butyl-phenyl)-6-hydroxy-benzo[b]thiophen-3-yl]-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-methanone

SMILES: CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1

InChI Key: InChIKey=JMSHBDSUSOGKTP-UHFFFAOYSA-N

Data: 3 KI

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 = 50055569   
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))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha ligand binding domain


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
35n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from ERbeta after 4 hrs by scintillation counting


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair