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PubMed code 27020050

Compile data set for download or QSAR
Found 19 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
Transthyretin


(Homo sapiens (Human))
BDBM50410534
PNG
(CHEMBL83116)
Show SMILES Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
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n/an/a 1.59E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50410534
PNG
(CHEMBL83116)
Show SMILES Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
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n/an/a 1.59E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197882
PNG
(CHEMBL3959466)
Show SMILES Cc1c(\C=C\c2ccc(Cl)o2)occ1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-9(12(14)15)6-16-10(7)4-2-8-3-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b4-2+
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n/an/a 2.02E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197882
PNG
(CHEMBL3959466)
Show SMILES Cc1c(\C=C\c2ccc(Cl)o2)occ1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-9(12(14)15)6-16-10(7)4-2-8-3-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b4-2+
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n/an/a 2.04E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/a 2.19E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50197881
PNG
(CHEMBL3890392)
Show SMILES Cc1oc(\C=C\c2ccc(Cl)o2)cc1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-10(12(14)15)6-9(16-7)3-2-8-4-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b3-2+
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n/an/a 2.49E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197881
PNG
(CHEMBL3890392)
Show SMILES Cc1oc(\C=C\c2ccc(Cl)o2)cc1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-10(12(14)15)6-9(16-7)3-2-8-4-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b3-2+
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n/an/a 2.51E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197883
PNG
(CHEBI:78538 | FX-1006 | Tafamidis | US10377729, Co...)
Show SMILES OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
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n/an/a 3.09E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50197883
PNG
(CHEBI:78538 | FX-1006 | Tafamidis | US10377729, Co...)
Show SMILES OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50197884
PNG
(CHEMBL3969733)
Show SMILES Cc1oc(CSCc2cc(C(O)=O)c(C)o2)cc1C(O)=O
Show InChI InChI=1S/C14H14O6S/c1-7-11(13(15)16)3-9(19-7)5-21-6-10-4-12(14(17)18)8(2)20-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuri...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197882
PNG
(CHEMBL3959466)
Show SMILES Cc1c(\C=C\c2ccc(Cl)o2)occ1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-9(12(14)15)6-16-10(7)4-2-8-3-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b4-2+
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n/an/an/a 357n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as dissociation constants for second binding si...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197881
PNG
(CHEMBL3890392)
Show SMILES Cc1oc(\C=C\c2ccc(Cl)o2)cc1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-10(12(14)15)6-9(16-7)3-2-8-4-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b3-2+
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n/an/an/a 3.90n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as dissociation constants for first binding sit...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197882
PNG
(CHEMBL3959466)
Show SMILES Cc1c(\C=C\c2ccc(Cl)o2)occ1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-9(12(14)15)6-16-10(7)4-2-8-3-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b4-2+
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n/an/an/a 3.5n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as dissociation constants for first binding sit...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197883
PNG
(CHEBI:78538 | FX-1006 | Tafamidis | US10377729, Co...)
Show SMILES OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
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n/an/an/a 274n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as dissociation constants for second binding si...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50197883
PNG
(CHEBI:78538 | FX-1006 | Tafamidis | US10377729, Co...)
Show SMILES OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
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n/an/an/a 9.30n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as dissociation constants for first binding sit...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50197885
PNG
(CHEMBL3940890)
Show SMILES Cc1n[nH]c(C)c1CCCOc1cc(ccc1F)C(O)=O
Show InChI InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
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n/an/an/a 314n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to human plasma wild type TTR assessed as dissociation constants for first binding site of TTR by isothermal titration calorimetric ...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50197881
PNG
(CHEMBL3890392)
Show SMILES Cc1oc(\C=C\c2ccc(Cl)o2)cc1C(O)=O
Show InChI InChI=1S/C12H9ClO4/c1-7-10(12(14)15)6-9(16-7)3-2-8-4-5-11(13)17-8/h2-6H,1H3,(H,14,15)/b3-2+
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n/an/an/a 278n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as dissociation constants for second binding si...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50197885
PNG
(CHEMBL3940890)
Show SMILES Cc1n[nH]c(C)c1CCCOc1cc(ccc1F)C(O)=O
Show InChI InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
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n/an/an/a 4.80n/an/an/an/an/a



Universidade de Coimbra

Curated by ChEMBL


Assay Description
Binding affinity to human plasma wild type TTR assessed as dissociation constants for second binding site of TTR by isothermal titration calorimetric...


Eur J Med Chem 121: 823-840 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.074
BindingDB Entry DOI: 10.7270/Q26975JG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%