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PubMed code 30133284

Compile data set for download or QSAR
Found 12 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))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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PubMed
n/an/an/a 21n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
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 4.40n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Albumin


(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 2.30E+3n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50459084
PNG
(CHEMBL4205939)
Show SMILES CCc1n[nH]c(CC)c1CCCOc1cc(ccc1F)C(O)=O
Show InChI InChI=1S/C17H21FN2O3/c1-3-14-12(15(4-2)20-19-14)6-5-9-23-16-10-11(17(21)22)7-8-13(16)18/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22)
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n/an/an/a 1.25E+3n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50459082
PNG
(CHEMBL4218173)
Show SMILES COC(=O)c1ccc(F)c(OCCCc2c(C)n[nH]c2C)c1
Show InChI InChI=1S/C16H19FN2O3/c1-10-13(11(2)19-18-10)5-4-8-22-15-9-12(16(20)21-3)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
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n/an/an/a 258n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
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PubMed
n/an/an/a 56n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin V122I mutant (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Albumin


(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 8.00E+3n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50240510
PNG
(CHEMBL898 | DIFLUNISAL)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F
Show InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
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n/an/an/a 407n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50459081
PNG
(CHEMBL4206443)
Show SMILES Cc1n[nH]c(C)c1CCCOc1cc(ccc1I)C(O)=O
Show InChI InChI=1S/C15H17IN2O3/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 90n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
Albumin


(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 2.50E+3n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
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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CHEMBL
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PubMed
n/an/an/a 4.80n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50459083
PNG
(CHEMBL4210824)
Show SMILES Cc1nn(C)c(C)c1CCCOc1cc(ccc1F)C(O)=O
Show InChI InChI=1S/C16H19FN2O3/c1-10-13(11(2)19(3)18-10)5-4-8-22-15-9-12(16(20)21)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)
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n/an/an/a 251n/an/an/an/an/a



University of the Pacific

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin (unknown origin) by ITC method


J Med Chem 61: 7862-7876 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00817
BindingDB Entry DOI: 10.7270/Q2KP84SS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%