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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50012820   
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))
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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0.0400n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
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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0.0800n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50123059
PNG
(2-{4-[3-(2-Aza-bicyclo[2.2.1]heptane-2-carbonyl)-4...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)N1CC2CCC1C2
Show InChI InChI=1S/C22H18Cl2N4O5/c23-16-6-13(28-22(32)26-19(30)9-25-28)7-17(24)20(16)33-14-3-4-18(29)15(8-14)21(31)27-10-11-1-2-12(27)5-11/h3-4,6-9,11-12,29H,1-2,5,10H2,(H,26,30,32)
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0.160n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(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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0.280n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL




Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50123059
PNG
(2-{4-[3-(2-Aza-bicyclo[2.2.1]heptane-2-carbonyl)-4...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)N1CC2CCC1C2
Show InChI InChI=1S/C22H18Cl2N4O5/c23-16-6-13(28-22(32)26-19(30)9-25-28)7-17(24)20(16)33-14-3-4-18(29)15(8-14)21(31)27-10-11-1-2-12(27)5-11/h3-4,6-9,11-12,29H,1-2,5,10H2,(H,26,30,32)
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0.370n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair