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PubMed code 16303304

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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 beta


(Homo sapiens (Human))
BDBM18913
PNG
(2-{3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphen...)
Show SMILES CCc1cccc(c1)-c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C22H18Cl2O4/c1-2-13-4-3-5-15(8-13)17-12-16(6-7-20(17)25)28-22-18(23)9-14(10-19(22)24)11-21(26)27/h3-10,12,25H,2,11H2,1H3,(H,26,27)
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n/an/a 0.200n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.240n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 0.260n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 1.10n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18916
PNG
(2-{4-[3-bromo-4-(2-methylbutanamido)phenoxy]-3,5-d...)
Show SMILES CCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C19H18BrCl2NO4/c1-3-10(2)19(26)23-16-5-4-12(9-13(16)20)27-18-14(21)6-11(7-15(18)22)8-17(24)25/h4-7,9-10H,3,8H2,1-2H3,(H,23,26)(H,24,25)
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n/an/a 4.30n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18913
PNG
(2-{3,5-dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphen...)
Show SMILES CCc1cccc(c1)-c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C22H18Cl2O4/c1-2-13-4-3-5-15(8-13)17-12-16(6-7-20(17)25)28-22-18(23)9-14(10-19(22)24)11-21(26)27/h3-10,12,25H,2,11H2,1H3,(H,26,27)
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n/an/a 13n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18918
PNG
(2-{4-[3-bromo-4-(2-ethylbutanamido)phenoxy]-3,5-di...)
Show SMILES CCC(CC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C20H20BrCl2NO4/c1-3-12(4-2)20(27)24-17-6-5-13(10-14(17)21)28-19-15(22)7-11(8-16(19)23)9-18(25)26/h5-8,10,12H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 16n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18915
PNG
(2-{4-[3-bromo-4-(2-methylpropanamido)phenoxy]-3,5-...)
Show SMILES CC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C18H16BrCl2NO4/c1-9(2)18(25)22-15-4-3-11(8-12(15)19)26-17-13(20)5-10(6-14(17)21)7-16(23)24/h3-6,8-9H,7H2,1-2H3,(H,22,25)(H,23,24)
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n/an/a 18n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18869
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
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n/an/a 25n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18919
PNG
(2-{4-[3-bromo-4-(2-propylpentanamido)phenoxy]-3,5-...)
Show SMILES CCCC(CCC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C22H24BrCl2NO4/c1-3-5-14(6-4-2)22(29)26-19-8-7-15(12-16(19)23)30-21-17(24)9-13(10-18(21)25)11-20(27)28/h7-10,12,14H,3-6,11H2,1-2H3,(H,26,29)(H,27,28)
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n/an/a 45n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18917
PNG
(2-{4-[3-bromo-4-(2-methylpentanamido)phenoxy]-3,5-...)
Show SMILES CCCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C20H20BrCl2NO4/c1-3-4-11(2)20(27)24-17-6-5-13(10-14(17)21)28-19-15(22)7-12(8-16(19)23)9-18(25)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 47n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18914
PNG
(2-[4-(3-bromo-4-propanamidophenoxy)-3,5-dichloroph...)
Show SMILES CCC(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C17H14BrCl2NO4/c1-2-15(22)21-14-4-3-10(8-11(14)18)25-17-12(19)5-9(6-13(17)20)7-16(23)24/h3-6,8H,2,7H2,1H3,(H,21,22)(H,23,24)
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n/an/a 140n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18916
PNG
(2-{4-[3-bromo-4-(2-methylbutanamido)phenoxy]-3,5-d...)
Show SMILES CCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C19H18BrCl2NO4/c1-3-10(2)19(26)23-16-5-4-12(9-13(16)20)27-18-14(21)6-11(7-15(18)22)8-17(24)25/h4-7,9-10H,3,8H2,1-2H3,(H,23,26)(H,24,25)
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n/an/a 240n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18918
PNG
(2-{4-[3-bromo-4-(2-ethylbutanamido)phenoxy]-3,5-di...)
Show SMILES CCC(CC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C20H20BrCl2NO4/c1-3-12(4-2)20(27)24-17-6-5-13(10-14(17)21)28-19-15(22)7-11(8-16(19)23)9-18(25)26/h5-8,10,12H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 610n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18915
PNG
(2-{4-[3-bromo-4-(2-methylpropanamido)phenoxy]-3,5-...)
Show SMILES CC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C18H16BrCl2NO4/c1-9(2)18(25)22-15-4-3-11(8-12(15)19)26-17-13(20)5-10(6-14(17)21)7-16(23)24/h3-6,8-9H,7H2,1-2H3,(H,22,25)(H,23,24)
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n/an/a 630n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18919
PNG
(2-{4-[3-bromo-4-(2-propylpentanamido)phenoxy]-3,5-...)
Show SMILES CCCC(CCC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C22H24BrCl2NO4/c1-3-5-14(6-4-2)22(29)26-19-8-7-15(12-16(19)23)30-21-17(24)9-13(10-18(21)25)11-20(27)28/h7-10,12,14H,3-6,11H2,1-2H3,(H,26,29)(H,27,28)
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n/an/a 1.20E+3n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18917
PNG
(2-{4-[3-bromo-4-(2-methylpentanamido)phenoxy]-3,5-...)
Show SMILES CCCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C20H20BrCl2NO4/c1-3-4-11(2)20(27)24-17-6-5-13(10-14(17)21)28-19-15(22)7-12(8-16(19)23)9-18(25)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 1.30E+3n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))
BDBM18914
PNG
(2-[4-(3-bromo-4-propanamidophenoxy)-3,5-dichloroph...)
Show SMILES CCC(=O)Nc1ccc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)cc1Br
Show InChI InChI=1S/C17H14BrCl2NO4/c1-2-15(22)21-14-4-3-10(8-11(14)18)25-17-12(19)5-9(6-13(17)20)7-16(23)24/h3-6,8H,2,7H2,1H3,(H,21,22)(H,23,24)
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n/an/a 3.30E+3n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.


Bioorg Med Chem Lett 16: 884-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.002
BindingDB Entry DOI: 10.7270/Q2BV7DWM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%