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BDBM50364076 CHEMBL198159

SMILES: Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1

InChI Key: InChIKey=GHZHWDWADLAOIQ-ZDUSSCGKSA-N

Data: 1 KI  8 EC50

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 9 hits for monomerid = 50364076   
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


(Rattus norvegicus)
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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PC sid
UniChem
Article
PubMed
0.270n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from rat ERbeta1 after 90 mins


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/an/an/a 286n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 3.20n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 637n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitme...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.90n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 ...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.800n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 h...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 205n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 3.40n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50364076
PNG
(CHEMBL198159)
Show SMILES Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 10.7n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitmen...


J Med Chem 55: 528-37 (2012)


Article DOI: 10.1021/jm201436k
BindingDB Entry DOI: 10.7270/Q2PN963M
More data for this
Ligand-Target Pair