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Compile Data Set for Download or QSAR

Found 84 hits Enz. Inhib. hit(s) with all data for entry = 50041509   
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))
BDBM18864
PNG
(3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]pr...)
Show SMILES OC(=O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
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n/an/a 0.0191n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18865
PNG
(3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
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n/an/a 0.0251n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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PubMed
n/an/a 0.0479n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123058
PNG
(2-(3,5-dichloro-4-(4-hydroxy-3-(piperidin-1-ylsulf...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C20H18Cl2N4O6S/c21-14-8-12(26-20(29)24-18(28)11-23-26)9-15(22)19(14)32-13-4-5-16(27)17(10-13)33(30,31)25-6-2-1-3-7-25/h4-5,8-11,27H,1-3,6-7H2,(H,24,28,29)
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n/an/a 0.0562n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18867
PNG
(2-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C17H16Br2O4/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 0.0955n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18863
PNG
((2R)-2-amino-3-{4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(I)cc(C[C@@H](N)C(O)=O)cc2I)ccc1O |r|
Show InChI InChI=1S/C18H19I2NO4/c1-9(2)12-8-11(3-4-16(12)22)25-17-13(19)5-10(6-14(17)20)7-15(21)18(23)24/h3-6,8-9,15,22H,7,21H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123044
PNG
(5-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-tri...)
Show SMILES CC1(C)C2CC1C(CC2)NC(=O)c1cc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)ccc1O |THB:9:6:1:4|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-25(2)12-3-5-19(16(25)7-12)29-23(34)15-10-14(4-6-20(15)32)36-22-17(26)8-13(9-18(22)27)31-24(35)30-21(33)11-28-31/h4,6,8-12,16,19,32H,3,5,7H2,1-2H3,(H,29,34)(H,30,33,35)
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n/an/a 0.112n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18870
PNG
(3-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CCC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C18H18Cl2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
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n/an/a 0.151n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123044
PNG
(5-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-tri...)
Show SMILES CC1(C)C2CC1C(CC2)NC(=O)c1cc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)ccc1O |THB:9:6:1:4|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-25(2)12-3-5-19(16(25)7-12)29-23(34)15-10-14(4-6-20(15)32)36-22-17(26)8-13(9-18(22)27)31-24(35)30-21(33)11-28-31/h4,6,8-12,16,19,32H,3,5,7H2,1-2H3,(H,29,34)(H,30,33,35)
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n/an/a 0.166n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123045
PNG
(CHEMBL413699 | N-Cyclohexyl-5-[2,6-dichloro-4-(3,5...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H20Cl2N4O5/c23-16-8-13(28-22(32)27-19(30)11-25-28)9-17(24)20(16)33-14-6-7-18(29)15(10-14)21(31)26-12-4-2-1-3-5-12/h6-12,29H,1-5H2,(H,26,31)(H,27,30,32)
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n/an/a 0.195n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
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/a 0.257n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123054
PNG
(5-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-tri...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C21H14Cl2N4O6S/c22-15-8-13(27-21(30)25-19(29)11-24-27)9-16(23)20(15)33-14-6-7-17(28)18(10-14)34(31,32)26-12-4-2-1-3-5-12/h1-11,26,28H,(H,25,29,30)
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n/an/a 0.282n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123064
PNG
(2-(3-chloro-4-(4-hydroxy-3-(piperidin-1-ylsulfonyl...)
Show SMILES Cc1cc(cc(Cl)c1Oc1ccc(O)c(c1)S(=O)(=O)N1CCCCC1)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C21H21ClN4O6S/c1-13-9-14(26-21(29)24-19(28)12-23-26)10-16(22)20(13)32-15-5-6-17(27)18(11-15)33(30,31)25-7-3-2-4-8-25/h5-6,9-12,27H,2-4,7-8H2,1H3,(H,24,28,29)
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n/an/a 0.363n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18953
PNG
(2-[3,5-dibromo-4-(4-hydroxy-3-{[2-(2-methoxyphenyl...)
Show SMILES COc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C24H21Br2NO6/c1-32-21-5-3-2-4-15(21)8-9-27-24(31)17-13-16(6-7-20(17)28)33-23-18(25)10-14(11-19(23)26)12-22(29)30/h2-7,10-11,13,28H,8-9,12H2,1H3,(H,27,31)(H,29,30)
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n/an/a 0.468n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18948
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[(2-phenylethyl)carb...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(=O)NCCc2ccccc2)c(Br)c1
Show InChI InChI=1S/C23H19Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,27H,8-9,12H2,(H,26,30)(H,28,29)
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n/an/a 0.617n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50411422
PNG
(CHEMBL237096)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1CCc2ccccc12
Show InChI InChI=1S/C23H16Cl2N4O6S/c24-16-9-14(29-23(32)27-21(31)12-26-29)10-17(25)22(16)35-15-5-6-19(30)20(11-15)36(33,34)28-8-7-13-3-1-2-4-18(13)28/h1-6,9-12,30H,7-8H2,(H,27,31,32)
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n/an/a 0.646n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18927
PNG
(2-(3,5-dichloro-4-{3-[3-(difluoromethoxy)phenyl]-4...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2cccc(OC(F)F)c2)c(Cl)c1
Show InChI InChI=1S/C21H14Cl2F2O5/c22-16-6-11(8-19(27)28)7-17(23)20(16)29-14-4-5-18(26)15(10-14)12-2-1-3-13(9-12)30-21(24)25/h1-7,9-10,21,26H,8H2,(H,27,28)
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n/an/a 0.776n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123052
PNG
(2-[4-(3-{8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxol...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1C2CCC1CC1(CCCO1)C2 |TLB:34:33:27:29.30,THB:24:27:33.38.32:29.30,37:33:27:29.30|
Show InChI InChI=1S/C25H24Cl2N4O7S/c26-18-8-16(30-24(34)29-22(33)13-28-30)9-19(27)23(18)38-17-4-5-20(32)21(10-17)39(35,36)31-14-2-3-15(31)12-25(11-14)6-1-7-37-25/h4-5,8-10,13-15,32H,1-3,6-7,11-12H2,(H,29,33,34)
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n/an/a 0.776n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123061
PNG
(2-[4-(3-{8-azaspiro[bicyclo[3.2.1]octane-3,2'-[1,3...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1C2CCC1CC1(C2)OCCO1 |THB:24:27:33.32.34:29.30|
Show InChI InChI=1S/C24H22Cl2N4O8S/c25-17-7-15(29-23(33)28-21(32)12-27-29)8-18(26)22(17)38-16-3-4-19(31)20(9-16)39(34,35)30-13-1-2-14(30)11-24(10-13)36-5-6-37-24/h3-4,7-9,12-14,31H,1-2,5-6,10-11H2,(H,28,32,33)
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n/an/a 0.871n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18922
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[3-(trifluoromethyl...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2cccc(c2)C(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C21H13Cl2F3O4/c22-16-6-11(8-19(28)29)7-17(23)20(16)30-14-4-5-18(27)15(10-14)12-2-1-3-13(9-12)21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
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n/an/a 0.933n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50411425
PNG
(CHEMBL237529)
Show SMILES CC1(C)C2CCC1(C)[C@@H](C2)NC(=O)c1cc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)ccc1O |THB:10:8:1:4.5|
Show InChI InChI=1S/C26H26Cl2N4O5/c1-25(2)13-6-7-26(25,3)20(8-13)30-23(35)16-11-15(4-5-19(16)33)37-22-17(27)9-14(10-18(22)28)32-24(36)31-21(34)12-29-32/h4-5,9-13,20,33H,6-8H2,1-3H3,(H,30,35)(H,31,34,36)/t13?,20-,26?/m1/s1
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n/an/a 1.02n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-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/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18940
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[3-(trifluoromethyl)...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(c3)C(F)(F)F)c2)c(Br)c1
Show InChI InChI=1S/C21H13Br2F3O5/c22-15-6-11(8-19(28)29)7-16(23)20(15)31-14-4-5-17(27)18(10-14)30-13-3-1-2-12(9-13)21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
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n/an/a 1.10n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123057
PNG
(CHEMBL124039 | N-Cyclobutyl-5-[2,6-dichloro-4-(3,5...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)NC1CCC1
Show InChI InChI=1S/C19H16Cl2N4O6S/c20-13-6-11(25-19(28)23-17(27)9-22-25)7-14(21)18(13)31-12-4-5-15(26)16(8-12)32(29,30)24-10-2-1-3-10/h4-10,24,26H,1-3H2,(H,23,27,28)
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n/an/a 1.12n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123056
PNG
(2-(4-(4-hydroxy-3-(piperidin-1-ylsulfonyl)phenoxy)...)
Show SMILES Cc1cc(cc(C)c1Oc1ccc(O)c(c1)S(=O)(=O)N1CCCCC1)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C22H24N4O6S/c1-14-10-16(26-22(29)24-20(28)13-23-26)11-15(2)21(14)32-17-6-7-18(27)19(12-17)33(30,31)25-8-4-3-5-9-25/h6-7,10-13,27H,3-5,8-9H2,1-2H3,(H,24,28,29)
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n/an/a 1.29n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123062
PNG
(CHEMBL340158 | N-Cyclohexyl-5-[2,6-dichloro-4-(3,5...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)NC1CCCCC1
Show InChI InChI=1S/C21H20Cl2N4O6S/c22-15-8-13(27-21(30)25-19(29)11-24-27)9-16(23)20(15)33-14-6-7-17(28)18(10-14)34(31,32)26-12-4-2-1-3-5-12/h6-12,26,28H,1-5H2,(H,25,29,30)
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n/an/a 1.29n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123049
PNG
(2-(3,5-dichloro-4-(4-hydroxy-3-(piperidine-1-carbo...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)N1CCCCC1
Show InChI InChI=1S/C21H18Cl2N4O5/c22-15-8-12(27-21(31)25-18(29)11-24-27)9-16(23)19(15)32-13-4-5-17(28)14(10-13)20(30)26-6-2-1-3-7-26/h4-5,8-11,28H,1-3,6-7H2,(H,25,29,31)
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n/an/a 1.74n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123050
PNG
(CHEMBL124318 | N-Cyclobutyl-5-[2,6-dichloro-4-(3,5...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)NC1CCC1
Show InChI InChI=1S/C20H16Cl2N4O5/c21-14-6-11(26-20(30)25-17(28)9-23-26)7-15(22)18(14)31-12-4-5-16(27)13(8-12)19(29)24-10-2-1-3-10/h4-10,27H,1-3H2,(H,24,29)(H,25,28,30)
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n/an/a 1.78n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123055
PNG
(2-(3,5-dichloro-4-(4-hydroxy-3-(morpholine-4-carbo...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)N1CCOCC1
Show InChI InChI=1S/C20H16Cl2N4O6/c21-14-7-11(26-20(30)24-17(28)10-23-26)8-15(22)18(14)32-12-1-2-16(27)13(9-12)19(29)25-3-5-31-6-4-25/h1-2,7-10,27H,3-6H2,(H,24,28,30)
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n/an/a 2n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18866
PNG
(3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]be...)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(cc2Br)C(O)=O)ccc1O
Show InChI InChI=1S/C16H14Br2O4/c1-8(2)11-7-10(3-4-14(11)19)22-15-12(17)5-9(16(20)21)6-13(15)18/h3-8,19H,1-2H3,(H,20,21)
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n/an/a 2.09n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18920
PNG
(2-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)pheny...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H14Cl2O4/c21-16-8-12(10-19(24)25)9-17(22)20(16)26-14-6-7-18(23)15(11-14)13-4-2-1-3-5-13/h1-9,11,23H,10H2,(H,24,25)
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n/an/a 2.88n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18928
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[3-(trifluoromethox...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2cccc(OC(F)(F)F)c2)c(Cl)c1
Show InChI InChI=1S/C21H13Cl2F3O5/c22-16-6-11(8-19(28)29)7-17(23)20(16)30-13-4-5-18(27)15(10-13)12-2-1-3-14(9-12)31-21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
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n/an/a 3.39n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18956
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[(2-phenylethyl)car...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)C(=O)NCCc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C23H19Cl2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,27H,8-9,12H2,(H,26,30)(H,28,29)
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n/an/a 3.47n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18924
PNG
(2-(3,5-dichloro-4-{4-hydroxy-3-[3-(propan-2-yl)phe...)
Show SMILES CC(C)c1cccc(c1)-c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C23H20Cl2O4/c1-13(2)15-4-3-5-16(11-15)18-12-17(6-7-21(18)26)29-23-19(24)8-14(9-20(23)25)10-22(27)28/h3-9,11-13,26H,10H2,1-2H3,(H,27,28)
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n/an/a 3.98n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50411424
PNG
(CHEMBL391945)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(=O)NC(=O)c2ccccc2)c(Br)c1
Show InChI InChI=1S/C22H15Br2NO6/c23-16-8-12(10-19(27)28)9-17(24)20(16)31-14-6-7-18(26)15(11-14)22(30)25-21(29)13-4-2-1-3-5-13/h1-9,11,26H,10H2,(H,27,28)(H,25,29,30)
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n/an/a 4.17n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-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 4.27n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18951
PNG
(2-[3,5-dibromo-4-(4-hydroxy-3-{[2-(4-methoxyphenyl...)
Show SMILES COc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(O)=O)cc3Br)ccc2O)cc1
Show InChI InChI=1S/C24H21Br2NO6/c1-32-16-4-2-14(3-5-16)8-9-27-24(31)18-13-17(6-7-21(18)28)33-23-19(25)10-15(11-20(23)26)12-22(29)30/h2-7,10-11,13,28H,8-9,12H2,1H3,(H,27,31)(H,29,30)
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n/an/a 4.79n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123049
PNG
(2-(3,5-dichloro-4-(4-hydroxy-3-(piperidine-1-carbo...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)N1CCCCC1
Show InChI InChI=1S/C21H18Cl2N4O5/c22-15-8-12(27-21(31)25-18(29)11-24-27)9-16(23)19(15)32-13-4-5-17(28)14(10-13)20(30)26-6-2-1-3-7-26/h4-5,8-11,28H,1-3,6-7H2,(H,25,29,31)
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n/an/a 5.25n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18938
PNG
(2-[3,5-dibromo-4-(4-hydroxy-3-phenoxyphenoxy)pheny...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3)c2)c(Br)c1
Show InChI InChI=1S/C20H14Br2O5/c21-15-8-12(10-19(24)25)9-16(22)20(15)27-14-6-7-17(23)18(11-14)26-13-4-2-1-3-5-13/h1-9,11,23H,10H2,(H,24,25)
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n/an/a 6.03n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18945
PNG
(2-{3,5-dibromo-4-[4-hydroxy-3-(4-hydroxyphenoxy)ph...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(O)cc3)c2)c(Br)c1
Show InChI InChI=1S/C20H14Br2O6/c21-15-7-11(9-19(25)26)8-16(22)20(15)28-14-5-6-17(24)18(10-14)27-13-3-1-12(23)2-4-13/h1-8,10,23-24H,9H2,(H,25,26)
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n/an/a 6.03n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18949
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[(3-phenylpropyl)car...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(=O)NCCCc2ccccc2)c(Br)c1
Show InChI InChI=1S/C24H21Br2NO5/c25-19-11-16(13-22(29)30)12-20(26)23(19)32-17-8-9-21(28)18(14-17)24(31)27-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,14,28H,4,7,10,13H2,(H,27,31)(H,29,30)
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n/an/a 6.76n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18939
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[2-(trifluoromethyl)...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3C(F)(F)F)c2)c(Br)c1
Show InChI InChI=1S/C21H13Br2F3O5/c22-14-7-11(9-19(28)29)8-15(23)20(14)30-12-5-6-16(27)18(10-12)31-17-4-2-1-3-13(17)21(24,25)26/h1-8,10,27H,9H2,(H,28,29)
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n/an/a 7.59n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18937
PNG
(2-[3,5-dichloro-4-(3-cyclohexyl-4-hydroxyphenoxy)p...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)C2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2O4/c21-16-8-12(10-19(24)25)9-17(22)20(16)26-14-6-7-18(23)15(11-14)13-4-2-1-3-5-13/h6-9,11,13,23H,1-5,10H2,(H,24,25)
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n/an/a 7.76n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18952
PNG
(2-[3,5-dibromo-4-(4-hydroxy-3-{[2-(3-methoxyphenyl...)
Show SMILES COc1cccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(O)=O)cc3Br)ccc2O)c1
Show InChI InChI=1S/C24H21Br2NO6/c1-32-16-4-2-3-14(9-16)7-8-27-24(31)18-13-17(5-6-21(18)28)33-23-19(25)10-15(11-20(23)26)12-22(29)30/h2-6,9-11,13,28H,7-8,12H2,1H3,(H,27,31)(H,29,30)
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n/an/a 8.51n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18941
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[4-(trifluoromethyl)...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(cc3)C(F)(F)F)c2)c(Br)c1
Show InChI InChI=1S/C21H13Br2F3O5/c22-15-7-11(9-19(28)29)8-16(23)20(15)31-14-5-6-17(27)18(10-14)30-13-3-1-12(2-4-13)21(24,25)26/h1-8,10,27H,9H2,(H,28,29)
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n/an/a 9.55n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18926
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)ph...)
Show SMILES COc1cccc(c1)-c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Show InChI InChI=1S/C21H16Cl2O5/c1-27-14-4-2-3-13(10-14)16-11-15(5-6-19(16)24)28-21-17(22)7-12(8-18(21)23)9-20(25)26/h2-8,10-11,24H,9H2,1H3,(H,25,26)
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n/an/a 11.0n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid Hormone Receptor (TR-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 15.8n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18950
PNG
(2-(3,5-dibromo-4-{4-hydroxy-3-[(4-phenylbutyl)carb...)
Show SMILES OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(=O)NCCCCc2ccccc2)c(Br)c1
Show InChI InChI=1S/C25H23Br2NO5/c26-20-12-17(14-23(30)31)13-21(27)24(20)33-18-9-10-22(29)19(15-18)25(32)28-11-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,15,29H,4-5,8,11,14H2,(H,28,32)(H,30,31)
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n/an/a 18.2n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-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 18.2n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18925
PNG
(2-{3,5-dichloro-4-[4-hydroxy-3-(3-phenylphenyl)phe...)
Show SMILES OC(=O)Cc1cc(Cl)c(Oc2ccc(O)c(c2)-c2cccc(c2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C26H18Cl2O4/c27-22-11-16(13-25(30)31)12-23(28)26(22)32-20-9-10-24(29)21(15-20)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15,29H,13H2,(H,30,31)
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n/an/a 20.9n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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