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PubMed code 17948976

Compile data set for download or QSAR
Found 28 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))
BDBM50225226
PNG
(4-(2,4-dichlorophenoxy)-3-methoxybenzoic acid | CH...)
Show SMILES COc1cc(ccc1Oc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C14H10Cl2O4/c1-19-13-6-8(14(17)18)2-4-12(13)20-11-5-3-9(15)7-10(11)16/h2-7H,1H3,(H,17,18)
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PubMed
n/an/a 475n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225224
PNG
(4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde | CH...)
Show SMILES Oc1cc(C=O)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H8Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-7,17H
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PubMed
n/an/a 520n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50225217
PNG
(5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol | C...)
Show SMILES Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H9Cl3O2/c14-7-8-1-3-13(11(17)5-8)18-12-4-2-9(15)6-10(12)16/h1-6,17H,7H2
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PubMed
n/an/a 850n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50225221
PNG
(2,3,6-trichloro-N-(4H-1,2,4-triazol-3-yl)benzamide...)
Show SMILES Clc1ccc(Cl)c(C(=O)Nc2nnc[nH]2)c1Cl
Show InChI InChI=1S/C9H5Cl3N4O/c10-4-1-2-5(11)7(12)6(4)8(17)15-9-13-3-14-16-9/h1-3H,(H2,13,14,15,16,17)
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PubMed
n/an/a 1.06E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225219
PNG
(3-methoxy-4-phenoxybenzaldehyde | CHEMBL241453)
Show SMILES COc1cc(C=O)ccc1Oc1ccccc1
Show InChI InChI=1S/C14H12O3/c1-16-14-9-11(10-15)7-8-13(14)17-12-5-3-2-4-6-12/h2-10H,1H3
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PubMed
n/an/a 1.31E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225216
PNG
(2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol | ...)
Show SMILES OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
Show InChI InChI=1S/C13H10Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6,16-17H,7H2
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PubMed
n/an/a 1.36E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225218
PNG
(4-(chloromethyl)-2-methoxy-1-phenoxybenzene | CHEM...)
Show SMILES COc1cc(CCl)ccc1Oc1ccccc1
Show InChI InChI=1S/C14H13ClO2/c1-16-14-9-11(10-15)7-8-13(14)17-12-5-3-2-4-6-12/h2-9H,10H2,1H3
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PubMed
n/an/a 1.94E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM25406
PNG
(4-(2,4-dichlorophenoxy)-3-hydroxybenzoic acid | CH...)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
Show InChI InChI=1S/C13H8Cl2O4/c14-8-2-4-11(9(15)6-8)19-12-3-1-7(13(17)18)5-10(12)16/h1-6,16H,(H,17,18)
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PubMed
n/an/a 2.59E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225229
PNG
(2-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol | CHEMBL...)
Show SMILES Oc1ccccc1-c1nnc(S)o1
Show InChI InChI=1S/C8H6N2O2S/c11-6-4-2-1-3-5(6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
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PubMed
n/an/a 3.10E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225227
PNG
(2,4-dichloro-1-(4-(chloromethyl)-2-methoxyphenoxy)...)
Show SMILES COc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H11Cl3O2/c1-18-14-6-9(8-15)2-4-13(14)19-12-5-3-10(16)7-11(12)17/h2-7H,8H2,1H3
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PubMed
n/an/a 3.16E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50225228
PNG
(3-hydroxy-4-phenoxybenzoic acid | CHEMBL241454)
Show SMILES OC(=O)c1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C13H10O4/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,14H,(H,15,16)
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PubMed
n/an/a 3.18E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225220
PNG
(CHEMBL559 | D-thyroxine | O-(4-hydroxy-3,5-diiodop...)
Show SMILES N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
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-/m1/s1
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PubMed
n/an/a 7.17E+3n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225222
PNG
((4-(2,4-dinitrophenoxy)-3-methoxyphenyl)methanol |...)
Show SMILES COc1cc(CO)ccc1Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O7/c1-22-14-6-9(8-17)2-4-13(14)23-12-5-3-10(15(18)19)7-11(12)16(20)21/h2-7,17H,8H2,1H3
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PubMed
n/an/a 2.00E+4n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225230
PNG
(4-(2,4-dinitrophenoxy)-3-methoxybenzoic acid | CHE...)
Show SMILES COc1cc(ccc1Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C14H10N2O8/c1-23-13-6-8(14(17)18)2-4-12(13)24-11-5-3-9(15(19)20)7-10(11)16(21)22/h2-7H,1H3,(H,17,18)
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PubMed
n/an/a 2.00E+4n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225231
PNG
(3-methoxy-4-phenoxybenzoic acid | CHEMBL392872)
Show SMILES COc1cc(ccc1Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H12O4/c1-17-13-9-10(14(15)16)7-8-12(13)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
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PubMed
n/an/a 4.10E+4n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50225225
PNG
(5-(hydroxymethyl)-2-phenoxyphenol | CHEMBL238590)
Show SMILES OCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C13H12O3/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8,14-15H,9H2
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PubMed
n/an/a 4.50E+4n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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PubMed
n/an/a 5.35E+4n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225223
PNG
(4-(2,4-dinitrophenoxy)-3-hydroxybenzaldehyde | CHE...)
Show SMILES Oc1cc(C=O)ccc1Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C13H8N2O7/c16-7-8-1-3-13(11(17)5-8)22-12-4-2-9(14(18)19)6-10(12)15(20)21/h1-7,17H
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n/an/a 5.50E+4n/an/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Inhibition of transthyretin fibril formation at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225221
PNG
(2,3,6-trichloro-N-(4H-1,2,4-triazol-3-yl)benzamide...)
Show SMILES Clc1ccc(Cl)c(C(=O)Nc2nnc[nH]2)c1Cl
Show InChI InChI=1S/C9H5Cl3N4O/c10-4-1-2-5(11)7(12)6(4)8(17)15-9-13-3-14-16-9/h1-3H,(H2,13,14,15,16,17)
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n/an/an/a 120n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225228
PNG
(3-hydroxy-4-phenoxybenzoic acid | CHEMBL241454)
Show SMILES OC(=O)c1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C13H10O4/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,14H,(H,15,16)
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PubMed
n/an/an/a 27n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225219
PNG
(3-methoxy-4-phenoxybenzaldehyde | CHEMBL241453)
Show SMILES COc1cc(C=O)ccc1Oc1ccccc1
Show InChI InChI=1S/C14H12O3/c1-16-14-9-11(10-15)7-8-13(14)17-12-5-3-2-4-6-12/h2-10H,1H3
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PubMed
n/an/an/a 88n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225216
PNG
(2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol | ...)
Show SMILES OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
Show InChI InChI=1S/C13H10Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6,16-17H,7H2
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n/an/an/a 0.300n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225226
PNG
(4-(2,4-dichlorophenoxy)-3-methoxybenzoic acid | CH...)
Show SMILES COc1cc(ccc1Oc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C14H10Cl2O4/c1-19-13-6-8(14(17)18)2-4-12(13)20-11-5-3-9(15)7-10(11)16/h2-7H,1H3,(H,17,18)
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PubMed
n/an/an/a 0.200n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225217
PNG
(5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol | C...)
Show SMILES Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H9Cl3O2/c14-7-8-1-3-13(11(17)5-8)18-12-4-2-9(15)6-10(12)16/h1-6,17H,7H2
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Article
PubMed
n/an/an/a 5.70n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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Article
PubMed
n/an/an/a 1.44E+5n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225224
PNG
(4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde | CH...)
Show SMILES Oc1cc(C=O)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H8Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-7,17H
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Article
PubMed
n/an/an/a 13.9n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM25406
PNG
(4-(2,4-dichlorophenoxy)-3-hydroxybenzoic acid | CH...)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
Show InChI InChI=1S/C13H8Cl2O4/c14-8-2-4-11(9(15)6-8)19-12-3-1-7(13(17)18)5-10(12)16/h1-6,16H,(H,17,18)
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Article
PubMed
n/an/an/a 27n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50225229
PNG
(2-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol | CHEMBL...)
Show SMILES Oc1ccccc1-c1nnc(S)o1
Show InChI InChI=1S/C8H6N2O2S/c11-6-4-2-1-3-5(6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
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Article
PubMed
n/an/an/a 42n/an/an/a4.4n/a



Institute of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to transthyretin at pH 4.4


J Med Chem 50: 5589-99 (2007)


Article DOI: 10.1021/jm0700159
BindingDB Entry DOI: 10.7270/Q2PG1RGD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%