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Compile Data Set for Download or QSAR

Found 6 hits of ec50 for monomerid = 50301375   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/an/a 19n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at THRalpha (unknown origin) incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/an/a 240n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at THRbeta (unknown origin) incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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PubMed
n/an/an/an/a 1.12E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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Article
PubMed
n/an/an/an/a 1.20E+4n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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Article
PubMed
n/an/an/an/a 1.54E+4n/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human pFA-CMV fused RXRalpha LBD expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plas...


J Med Chem 63: 6727-6740 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02150
BindingDB Entry DOI: 10.7270/Q23N26ZW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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Article
PubMed
n/an/an/an/a 1.00E+5n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair