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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'graef' and Initial = 'i'   
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))
BDBM138357
PNG
(US10278929, Compound 6 | US11337935, Compound 6 | ...)
Show SMILES COc1ccc(\C=N\n2c(S)nnc2C(F)(F)F)cc1O
Show InChI InChI=1S/C11H9F3N4O2S/c1-20-8-3-2-6(4-7(8)19)5-15-18-9(11(12,13)14)16-17-10(18)21/h2-5,19H,1H3,(H,17,21)/b15-5+
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n/an/a 277n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138357
PNG
(US10278929, Compound 6 | US11337935, Compound 6 | ...)
Show SMILES COc1ccc(\C=N\n2c(S)nnc2C(F)(F)F)cc1O
Show InChI InChI=1S/C11H9F3N4O2S/c1-20-8-3-2-6(4-7(8)19)5-15-18-9(11(12,13)14)16-17-10(18)21/h2-5,19H,1H3,(H,17,21)/b15-5+
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n/an/a 277n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138357
PNG
(US10278929, Compound 6 | US11337935, Compound 6 | ...)
Show SMILES COc1ccc(\C=N\n2c(S)nnc2C(F)(F)F)cc1O
Show InChI InChI=1S/C11H9F3N4O2S/c1-20-8-3-2-6(4-7(8)19)5-15-18-9(11(12,13)14)16-17-10(18)21/h2-5,19H,1H3,(H,17,21)/b15-5+
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n/an/a 277n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 289n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 289n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM85507
PNG
(CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...)
Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
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n/an/a 289n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138358
PNG
(US10278929, Compound 7 | US11337935, Compound 7 | ...)
Show SMILES Cc1n[nH]c(C)c1CCCOc1ccccc1F
Show InChI InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
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n/an/a 296n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138358
PNG
(US10278929, Compound 7 | US11337935, Compound 7 | ...)
Show SMILES Cc1n[nH]c(C)c1CCCOc1ccccc1F
Show InChI InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
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n/an/a 296n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138358
PNG
(US10278929, Compound 7 | US11337935, Compound 7 | ...)
Show SMILES Cc1n[nH]c(C)c1CCCOc1ccccc1F
Show InChI InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
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n/an/a 296n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50308343
PNG
((Z)-5-(3,5-dibromo-4-methoxybenzylidene)thiazolidi...)
Show SMILES COc1c(Br)cc(\C=C2/SC(=O)NC2=O)cc1Br
Show InChI InChI=1S/C11H7Br2NO3S/c1-17-9-6(12)2-5(3-7(9)13)4-8-10(15)14-11(16)18-8/h2-4H,1H3,(H,14,15,16)/b8-4-
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n/an/a 301n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50308343
PNG
((Z)-5-(3,5-dibromo-4-methoxybenzylidene)thiazolidi...)
Show SMILES COc1c(Br)cc(\C=C2/SC(=O)NC2=O)cc1Br
Show InChI InChI=1S/C11H7Br2NO3S/c1-17-9-6(12)2-5(3-7(9)13)4-8-10(15)14-11(16)18-8/h2-4H,1H3,(H,14,15,16)/b8-4-
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n/an/a 301n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50308343
PNG
((Z)-5-(3,5-dibromo-4-methoxybenzylidene)thiazolidi...)
Show SMILES COc1c(Br)cc(\C=C2/SC(=O)NC2=O)cc1Br
Show InChI InChI=1S/C11H7Br2NO3S/c1-17-9-6(12)2-5(3-7(9)13)4-8-10(15)14-11(16)18-8/h2-4H,1H3,(H,14,15,16)/b8-4-
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n/an/a 301n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138359
PNG
(US10278929, Compound 9 | US11337935, Compound 9 | ...)
Show SMILES CCOc1ccccc1-c1nc(no1)-c1ccncc1
Show InChI InChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3
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n/an/a 329n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138359
PNG
(US10278929, Compound 9 | US11337935, Compound 9 | ...)
Show SMILES CCOc1ccccc1-c1nc(no1)-c1ccncc1
Show InChI InChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3
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n/an/a 329n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138359
PNG
(US10278929, Compound 9 | US11337935, Compound 9 | ...)
Show SMILES CCOc1ccccc1-c1nc(no1)-c1ccncc1
Show InChI InChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3
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n/an/a 329n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138360
PNG
(US10278929, Compound 10 | US11337935, Compound 10 ...)
Show SMILES CC1(C)NC(=O)C(C#N)=C(SCc2ccccc2)S1 |t:8|
Show InChI InChI=1S/C14H14N2OS2/c1-14(2)16-12(17)11(8-15)13(19-14)18-9-10-6-4-3-5-7-10/h3-7H,9H2,1-2H3,(H,16,17)
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n/an/a 433n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138360
PNG
(US10278929, Compound 10 | US11337935, Compound 10 ...)
Show SMILES CC1(C)NC(=O)C(C#N)=C(SCc2ccccc2)S1 |t:8|
Show InChI InChI=1S/C14H14N2OS2/c1-14(2)16-12(17)11(8-15)13(19-14)18-9-10-6-4-3-5-7-10/h3-7H,9H2,1-2H3,(H,16,17)
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n/an/a 433n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138360
PNG
(US10278929, Compound 10 | US11337935, Compound 10 ...)
Show SMILES CC1(C)NC(=O)C(C#N)=C(SCc2ccccc2)S1 |t:8|
Show InChI InChI=1S/C14H14N2OS2/c1-14(2)16-12(17)11(8-15)13(19-14)18-9-10-6-4-3-5-7-10/h3-7H,9H2,1-2H3,(H,16,17)
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n/an/a 433n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138361
PNG
(US8877795, Meclofenamic Acid)
Show SMILES Cc1ccc(O)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H12ClNO3/c1-8-6-7-11(17)13(12(8)15)16-10-5-3-2-4-9(10)14(18)19/h2-7,16-17H,1H3,(H,18,19)
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n/an/a 504n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM383181
PNG
(US10278929, Meclofenamic acid)
Show SMILES CC(=O)c1ccccc1Nc1c(O)ccc(C)c1Cl
Show InChI InChI=1S/C15H14ClNO2/c1-9-7-8-13(19)15(14(9)16)17-12-6-4-3-5-11(12)10(2)18/h3-8,17,19H,1-2H3
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n/an/a 504n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 504n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM58032
PNG
(2-(1,3-Dioxo-indan-2-yl)-2-(2-methyl-1H-indol-3-yl...)
Show SMILES Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H13N3O2/c1-12-17(15-8-4-5-9-16(15)24-12)21(10-22,11-23)18-19(25)13-6-2-3-7-14(13)20(18)26/h2-9,18,24H,1H3
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n/an/a 586n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM554486
PNG
(US11337935, Compound 11)
Show SMILES O=C1C2=C(Oc3[nH]c4ccccc4c3C2(C#N)C#N)c2ccccc12 |t:2|
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n/an/a 586n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138362
PNG
(US8877795, 11)
Show SMILES O=C1C2C(Oc3[nH]c4ccccc4c3C2(C#N)C#N)c2ccccc12
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n/an/a 586n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 653n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 653n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 653n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50017846
PNG
(3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
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n/an/a 741n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM554488
PNG
(US11337935, Compound 3)
Show SMILES OC(=O)c1ccccc1Nc1cc(Cl)c(O)c(Cl)c1
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n/an/a 741n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50017846
PNG
(3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
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n/an/a 741n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50017846
PNG
(3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
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n/an/a 741n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138363
PNG
(US10278929, Compound Ro-41-0960 | US11337935, Comp...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c1ccccc1F
Show InChI InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
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n/an/a 755n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138363
PNG
(US10278929, Compound Ro-41-0960 | US11337935, Comp...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c1ccccc1F
Show InChI InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
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n/an/a 755n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138363
PNG
(US10278929, Compound Ro-41-0960 | US11337935, Comp...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c1ccccc1F
Show InChI InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
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n/an/a 755n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM138364
PNG
(US10278929, Compound 12 | US11337935, Compound 12 ...)
Show SMILES FC(F)(F)c1cccc(\C=C2/SC(=O)NC2=O)c1
Show InChI InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-
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n/an/a 815n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138364
PNG
(US10278929, Compound 12 | US11337935, Compound 12 ...)
Show SMILES FC(F)(F)c1cccc(\C=C2/SC(=O)NC2=O)c1
Show InChI InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-
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n/an/a 815n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138364
PNG
(US10278929, Compound 12 | US11337935, Compound 12 ...)
Show SMILES FC(F)(F)c1cccc(\C=C2/SC(=O)NC2=O)c1
Show InChI InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-
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n/an/a 815n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50334179
PNG
(5-(naphthalen-1-ylmethylene)thiazolidine-2,4-dione...)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cccc2ccccc12
Show InChI InChI=1S/C14H9NO2S/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)/b12-8-
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n/an/a 842n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50334179
PNG
(5-(naphthalen-1-ylmethylene)thiazolidine-2,4-dione...)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cccc2ccccc12
Show InChI InChI=1S/C14H9NO2S/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)/b12-8-
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n/an/a 842n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50334179
PNG
(5-(naphthalen-1-ylmethylene)thiazolidine-2,4-dione...)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cccc2ccccc12
Show InChI InChI=1S/C14H9NO2S/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)/b12-8-
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n/an/a 842n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138365
PNG
(US10278929, Compound 14 | US11337935, Compound 14 ...)
Show SMILES CN1C(=N)NC(=O)\C1=C\c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-
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n/an/a 1.15E+3n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138365
PNG
(US10278929, Compound 14 | US11337935, Compound 14 ...)
Show SMILES CN1C(=N)NC(=O)\C1=C\c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-
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n/an/a 1.15E+3n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138365
PNG
(US10278929, Compound 14 | US11337935, Compound 14 ...)
Show SMILES CN1C(=N)NC(=O)\C1=C\c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-
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n/an/a 1.15E+3n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138366
PNG
(US10278929, Compound 15 | US11337935, Compound 15 ...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3[nH]c(=S)n2n1
Show InChI InChI=1S/C16H16N6S/c1-9-11(10(2)20-19-9)7-8-14-18-15-12-5-3-4-6-13(12)17-16(23)22(15)21-14/h3-6H,7-8H2,1-2H3,(H,17,23)(H,19,20)
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n/an/a 1.31E+3n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138366
PNG
(US10278929, Compound 15 | US11337935, Compound 15 ...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3[nH]c(=S)n2n1
Show InChI InChI=1S/C16H16N6S/c1-9-11(10(2)20-19-9)7-8-14-18-15-12-5-3-4-6-13(12)17-16(23)22(15)21-14/h3-6H,7-8H2,1-2H3,(H,17,23)(H,19,20)
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n/an/a 1.31E+3n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138366
PNG
(US10278929, Compound 15 | US11337935, Compound 15 ...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3[nH]c(=S)n2n1
Show InChI InChI=1S/C16H16N6S/c1-9-11(10(2)20-19-9)7-8-14-18-15-12-5-3-4-6-13(12)17-16(23)22(15)21-14/h3-6H,7-8H2,1-2H3,(H,17,23)(H,19,20)
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n/an/a 1.31E+3n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138367
PNG
(US10278929, Compound 16 | US11337935, Compound 16 ...)
Show SMILES OC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H6Cl2F3N3O2/c15-7-2-1-6(3-8(7)16)9-4-11(14(17,18)19)22-12(20-9)5-10(21-22)13(23)24/h1-5H,(H,23,24)
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n/an/a 2.59E+3n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138367
PNG
(US10278929, Compound 16 | US11337935, Compound 16 ...)
Show SMILES OC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H6Cl2F3N3O2/c15-7-2-1-6(3-8(7)16)9-4-11(14(17,18)19)22-12(20-9)5-10(21-22)13(23)24/h1-5H,(H,23,24)
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n/an/a 2.59E+3n/an/an/an/an/an/a


TBA

Assay Description
Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 bin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2J67M4J
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138367
PNG
(US10278929, Compound 16 | US11337935, Compound 16 ...)
Show SMILES OC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H6Cl2F3N3O2/c15-7-2-1-6(3-8(7)16)9-4-11(14(17,18)19)22-12(20-9)5-10(21-22)13(23)24/h1-5H,(H,23,24)
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n/an/a 2.59E+3n/an/an/an/an/an/a



IRBM/Merck



Assay Description
The FP assay was then adapted for HTS and used to screen a ˜120,000 member small molecule library for compounds that displaced the FP probe from the ...


Bioorg Med Chem Lett 18: 3456-61 (2008)


BindingDB Entry DOI: 10.7270/Q2H70J43
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM138368
PNG
(US10278929, Compound 17 | US11337935, Compound 17 ...)
Show SMILES COc1ccccc1CC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C15H14O4/c1-19-15-5-3-2-4-10(15)8-13(17)12-7-6-11(16)9-14(12)18/h2-7,9,16,18H,8H2,1H3
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Similars

US Patent
n/an/a 2.66E+3n/an/an/an/an/an/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of ...


US Patent US8877795 (2014)


BindingDB Entry DOI: 10.7270/Q2HT2N1M
More data for this
Ligand-Target Pair
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