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BDBM50323701 2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinolinol::CHEMBL1213617

SMILES: Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F

InChI Key: InChIKey=QNFSENFVEFYGPS-UHFFFAOYSA-N

Data: 1 KI  4 EC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50323701   
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))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
2n/an/an/an/an/an/an/an/a



Institut für Molekulare Physiologie

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERalpha ligand binding domain expressed in Escherichia coli BL21 (DE3)


Nat Chem Biol 5: 585-92 (2009)


Article DOI: 10.1038/nchembio.188
BindingDB Entry DOI: 10.7270/Q2MP53F2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/an/an/a 5.20E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/an/an/a 900n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/an/an/a 275n/an/an/an/a



Institut für Molekulare Physiologie

Curated by ChEMBL


Assay Description
Binding affinity to human ERalpha ligand binding domain expressed in Escherichia coli BL21(DE3) cells assessed as recruitment of fluorescently labele...


Nat Chem Biol 5: 585-92 (2009)


Article DOI: 10.1038/nchembio.188
BindingDB Entry DOI: 10.7270/Q2MP53F2
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/an/an/a 4.60E+3n/an/an/an/a



Institut für Molekulare Physiologie

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta ligand binding domain expressed in Escherichia coli BL21(DE3) cells assessed as recruitment of fluorescently labeled...


Nat Chem Biol 5: 585-92 (2009)


Article DOI: 10.1038/nchembio.188
BindingDB Entry DOI: 10.7270/Q2MP53F2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)