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PubMed code 28920684

Compile data set for download or QSAR
Found 13 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))
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 370n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241615
PNG
(CHEMBL4065175)
Show SMILES OB(O)c1cccc(\C=C\c2ccc(cc2Cl)B(O)O)c1
Show InChI InChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+
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n/an/an/a 790n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50241598
PNG
(CHEMBL4063503)
Show SMILES OB(O)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+
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n/an/an/a 470n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241603
PNG
(CHEMBL4072121)
Show SMILES OB(O)c1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1
Show InChI InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
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n/an/an/a 440n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241604
PNG
(CHEMBL4060726)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C15H12O3/c16-14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)15(17)18/h1-10,16H,(H,17,18)/b5-4+
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n/an/an/a 1.80E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241609
PNG
(CHEMBL4102478)
Show SMILES Oc1ccc(\C=C\c2ccc(O)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C14H10Cl2O2/c15-13-7-11(17)5-3-9(13)1-2-10-4-6-12(18)8-14(10)16/h1-8,17-18H/b2-1+
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n/an/an/a 820n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
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 278n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to wild type TTR (unknown origin) assessed as equilibrium dissociation constant of second site by isothermal titration calorimetry


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241612
PNG
(CHEMBL4078202)
Show SMILES OB(O)c1ccc(\C=C\c2ccc(cc2Cl)B(O)O)c(Cl)c1
Show InChI InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
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n/an/an/a 470n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241613
PNG
(CHEMBL4090439)
Show SMILES OB(O)c1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
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n/an/an/a 450n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/an/a 470n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241602
PNG
(CHEMBL4099088)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1
Show InChI InChI=1S/C14H11ClO3/c15-14-8-11(16)4-3-10(14)2-1-9-5-12(17)7-13(18)6-9/h1-8,16-18H/b2-1+
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n/an/an/a 730n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241605
PNG
(CHEMBL4082603)
Show SMILES OB(O)c1ccc(\C=C\c2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
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n/an/an/a 990n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241614
PNG
(CHEMBL4069407)
Show SMILES OC(=O)c1cccc(\C=C\c2ccc(O)cc2Cl)c1
Show InChI InChI=1S/C15H11ClO3/c16-14-9-13(17)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,17H,(H,18,19)/b5-4+
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n/an/an/a 470n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%