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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50011352   
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


(Homo sapiens (Human))
BDBM50105667
PNG
(CHEMBL98135 | {4-[4-Hydroxy-1-(4-hydroxy-3-isoprop...)
Show SMILES CC(C)c1cc(ccc1O)C(CCCO)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C23H30O5/c1-14(2)20-12-17(7-8-21(20)25)19(6-5-9-24)23-15(3)10-18(11-16(23)4)28-13-22(26)27/h7-8,10-12,14,19,24-25H,5-6,9,13H2,1-4H3,(H,26,27)
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n/an/an/a 1.40E+3n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR alpha 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50105668
PNG
(CHEMBL264527 | {4-[11-(Butyl-methyl-carbamoyl)-1-(...)
Show SMILES CCCCN(C)C(=O)CCCCCC\C=C/CCC(c1ccc(O)c(c1)C(C)C)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C36H53NO5/c1-7-8-21-37(6)34(39)18-16-14-12-10-9-11-13-15-17-31(29-19-20-33(38)32(24-29)26(2)3)36-27(4)22-30(23-28(36)5)42-25-35(40)41/h11,13,19-20,22-24,26,31,38H,7-10,12,14-18,21,25H2,1-6H3,(H,40,41)/b13-11-
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n/an/an/a 240n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR alpha 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50105669
PNG
(CHEMBL97613 | {4-[1-(4-Hydroxy-3-isopropyl-phenyl)...)
Show SMILES CC(C)c1cc(ccc1O)C(CC=C)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C23H28O4/c1-6-7-19(17-8-9-21(24)20(12-17)14(2)3)23-15(4)10-18(11-16(23)5)27-13-22(25)26/h6,8-12,14,19,24H,1,7,13H2,2-5H3,(H,25,26)
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n/an/an/a 90n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50105670
PNG
(CHEMBL318132 | {4-[11-(Butyl-methyl-carbamoyl)-1-(...)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCC(c1ccc(O)c(c1)C(C)C)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C36H55NO5/c1-7-8-21-37(6)34(39)18-16-14-12-10-9-11-13-15-17-31(29-19-20-33(38)32(24-29)26(2)3)36-27(4)22-30(23-28(36)5)42-25-35(40)41/h19-20,22-24,26,31,38H,7-18,21,25H2,1-6H3,(H,40,41)
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n/an/an/a 148n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(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/an/a 0.170n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR alpha 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50105669
PNG
(CHEMBL97613 | {4-[1-(4-Hydroxy-3-isopropyl-phenyl)...)
Show SMILES CC(C)c1cc(ccc1O)C(CC=C)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C23H28O4/c1-6-7-19(17-8-9-21(24)20(12-17)14(2)3)23-15(4)10-18(11-16(23)5)27-13-22(25)26/h6,8-12,14,19,24H,1,7,13H2,2-5H3,(H,25,26)
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n/an/an/a 430n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR alpha 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-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/an/a 0.140n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50105670
PNG
(CHEMBL318132 | {4-[11-(Butyl-methyl-carbamoyl)-1-(...)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCC(c1ccc(O)c(c1)C(C)C)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C36H55NO5/c1-7-8-21-37(6)34(39)18-16-14-12-10-9-11-13-15-17-31(29-19-20-33(38)32(24-29)26(2)3)36-27(4)22-30(23-28(36)5)42-25-35(40)41/h19-20,22-24,26,31,38H,7-18,21,25H2,1-6H3,(H,40,41)
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n/an/an/a 112n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR alpha 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50105671
PNG
(CHEMBL97187 | {4-[(2,4-Dimethoxy-phenyl)-(4-hydrox...)
Show SMILES COc1ccc(C(c2ccc(O)c(c2)C(C)C)c2c(C)cc(OCC(O)=O)cc2C)c(OC)c1
Show InChI InChI=1S/C28H32O6/c1-16(2)23-13-19(7-10-24(23)29)28(22-9-8-20(32-5)14-25(22)33-6)27-17(3)11-21(12-18(27)4)34-15-26(30)31/h7-14,16,28-29H,15H2,1-6H3,(H,30,31)
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n/an/an/a 1.40E+3n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR alpha 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50105667
PNG
(CHEMBL98135 | {4-[4-Hydroxy-1-(4-hydroxy-3-isoprop...)
Show SMILES CC(C)c1cc(ccc1O)C(CCCO)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C23H30O5/c1-14(2)20-12-17(7-8-21(20)25)19(6-5-9-24)23-15(3)10-18(11-16(23)4)28-13-22(26)27/h7-8,10-12,14,19,24-25H,5-6,9,13H2,1-4H3,(H,26,27)
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n/an/an/a 3.60E+3n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50105671
PNG
(CHEMBL97187 | {4-[(2,4-Dimethoxy-phenyl)-(4-hydrox...)
Show SMILES COc1ccc(C(c2ccc(O)c(c2)C(C)C)c2c(C)cc(OCC(O)=O)cc2C)c(OC)c1
Show InChI InChI=1S/C28H32O6/c1-16(2)23-13-19(7-10-24(23)29)28(22-9-8-20(32-5)14-25(22)33-6)27-17(3)11-21(12-18(27)4)34-15-26(30)31/h7-14,16,28-29H,15H2,1-6H3,(H,30,31)
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n/an/an/a 4.20E+3n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50105668
PNG
(CHEMBL264527 | {4-[11-(Butyl-methyl-carbamoyl)-1-(...)
Show SMILES CCCCN(C)C(=O)CCCCCC\C=C/CCC(c1ccc(O)c(c1)C(C)C)c1c(C)cc(OCC(O)=O)cc1C
Show InChI InChI=1S/C36H53NO5/c1-7-8-21-37(6)34(39)18-16-14-12-10-9-11-13-15-17-31(29-19-20-33(38)32(24-29)26(2)3)36-27(4)22-30(23-28(36)5)42-25-35(40)41/h11,13,19-20,22-24,26,31,38H,7-10,12,14-18,21,25H2,1-6H3,(H,40,41)/b13-11-
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n/an/an/a 720n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1)


Bioorg Med Chem Lett 11: 2821-5 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43QR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)