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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50013433   
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 (TR-beta)


(Homo sapiens (Human))
BDBM50130594
PNG
(3-[4-(4-Hydroxy-3-isopropyl-benzyl)-3,5-dimethyl-p...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(CCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C21H26O3/c1-13(2)18-11-17(5-7-20(18)22)12-19-14(3)9-16(10-15(19)4)6-8-21(23)24/h5,7,9-11,13,22H,6,8,12H2,1-4H3,(H,23,24)
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PubMed
n/an/an/a 0.220n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against thyroid hormone receptor beta 1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
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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PubMed
n/an/an/a 0.0600n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Thyroid hormone receptor alpha1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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PubMed
n/an/an/a 0.0870n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against thyroid hormone receptor beta 1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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n/an/an/a 0.100n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against thyroid hormone receptor beta 1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50130595
PNG
(2-Amino-3-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-d...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(C[C@H](N)C(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/t17-/m0/s1
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n/an/an/a 8.5n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Thyroid hormone receptor alpha1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50115668
PNG
(3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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n/an/an/a 0.660n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Thyroid hormone receptor alpha1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50130596
PNG
(CHEMBL419016 | [4-(4-Hydroxy-3-isopropyl-phenoxy)-...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C19H22O5/c1-11(2)16-9-14(5-6-17(16)20)24-19-12(3)7-15(8-13(19)4)23-10-18(21)22/h5-9,11,20H,10H2,1-4H3,(H,21,22)
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n/an/an/a 0.360n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against thyroid hormone receptor beta 1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50130594
PNG
(3-[4-(4-Hydroxy-3-isopropyl-benzyl)-3,5-dimethyl-p...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(CCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C21H26O3/c1-13(2)18-11-17(5-7-20(18)22)12-19-14(3)9-16(10-15(19)4)6-8-21(23)24/h5,7,9-11,13,22H,6,8,12H2,1-4H3,(H,23,24)
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n/an/an/a 0.690n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Thyroid hormone receptor alpha1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50130595
PNG
(2-Amino-3-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-d...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(C[C@H](N)C(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/t17-/m0/s1
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n/an/an/a 6.20n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against thyroid hormone receptor beta 1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50130596
PNG
(CHEMBL419016 | [4-(4-Hydroxy-3-isopropyl-phenoxy)-...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C19H22O5/c1-11(2)16-9-14(5-6-17(16)20)24-19-12(3)7-15(8-13(19)4)23-10-18(21)22/h5-9,11,20H,10H2,1-4H3,(H,21,22)
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n/an/an/a 2.40n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Thyroid hormone receptor alpha1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50130597
PNG
(2-Amino-3-[4-(4-hydroxy-3-isopropyl-benzyl)-3,5-di...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(C[C@H](N)C(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C21H27NO3/c1-12(2)17-9-15(5-6-20(17)23)10-18-13(3)7-16(8-14(18)4)11-19(22)21(24)25/h5-9,12,19,23H,10-11,22H2,1-4H3,(H,24,25)/t19-/m0/s1
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n/an/an/a 2.02n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against Thyroid hormone receptor alpha1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50130597
PNG
(2-Amino-3-[4-(4-hydroxy-3-isopropyl-benzyl)-3,5-di...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(C[C@H](N)C(O)=O)cc2C)ccc1O
Show InChI InChI=1S/C21H27NO3/c1-12(2)17-9-15(5-6-20(17)23)10-18-13(3)7-16(8-14(18)4)11-19(22)21(24)25/h5-9,12,19,23H,10-11,22H2,1-4H3,(H,24,25)/t19-/m0/s1
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n/an/an/a 1.26n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity of compound was determined against thyroid hormone receptor beta 1


J Med Chem 46: 3152-61 (2003)


Article DOI: 10.1021/jm0301181
BindingDB Entry DOI: 10.7270/Q2NK3DF9
More data for this
Ligand-Target Pair