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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 239.2
BDBM50241155
Purchase
Wt: 215.3
BDBM50275069
Wt: 243.3
BDBM50275070
Wt: 235.3
BDBM50275072
Wt: 249.3
BDBM50275073
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Wt: 235.3
BDBM50274860
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Wt: 251.3
BDBM50275024
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Wt: 251.3
BDBM50275026
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Wt: 235.3
BDBM50274896
Wt: 249.3
BDBM50274897
Wt: 187.2
BDBM50274898
Wt: 249.3
BDBM50275062
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Wt: 249.3
BDBM50275063
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Wt: 249.3
BDBM50275064
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Wt: 239.2
BDBM50275066
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Displayed 1 to 15 (of 67 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens)
BDBM50274860
PNG
((Z)-5-Benzylidene-3-methyl-2-thioxothiazolidin-4-o...)
Show SMILES CN1C(=S)S\C(=C/c2ccccc2)C1=O
Show InChI InChI=1S/C11H9NOS2/c1-12-10(13)9(15-11(12)14)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
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646n/an/an/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Bioorg Med Chem Lett 26: 5350-5353 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.009
BindingDB Entry DOI: 10.7270/Q2ZP483C
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275069
PNG
((Z)-5-Hexylidene-2-thioxothiazolidin-4-one | CHEMB...)
Show SMILES CCCCC=Cc1sc(S)nc1O
Show InChI InChI=1S/C9H13NOS2/c1-2-3-4-5-6-7-8(11)10-9(12)13-7/h5-6,11H,2-4H2,1H3,(H,10,12)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275064
PNG
((Z)-3-Methyl-5-(2'-methylbenzylidene)-2-thioxothia...)
Show SMILES CN1C(=S)S\C(=C/c2ccccc2C)C1=O
Show InChI InChI=1S/C12H11NOS2/c1-8-5-3-4-6-9(8)7-10-11(14)13(2)12(15)16-10/h3-7H,1-2H3/b10-7-
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275066
PNG
((Z)-5-(3'-Fluorobenzylidene)-2-thioxothiazolidin-4...)
Show SMILES Fc1cccc(C=C2SC(S)=NC2=O)c1
Show InChI InChI=1S/C10H6FNOS2/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)
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n/an/a 6.70E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275070
PNG
((Z)-5-Octylidene-2-thioxothiazolidin-4-one | CHEMB...)
Show SMILES CCCCCCC=Cc1sc(S)nc1O
Show InChI InChI=1S/C11H17NOS2/c1-2-3-4-5-6-7-8-9-10(13)12-11(14)15-9/h7-8,13H,2-6H2,1H3,(H,12,14)
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50274898
PNG
((Z)-5-Butylidene-2-thioxothiazolidin-4-one | CHEMB...)
Show SMILES CCC=Cc1sc(S)nc1O
Show InChI InChI=1S/C7H9NOS2/c1-2-3-4-5-6(9)8-7(10)11-5/h3-4,9H,2H2,1H3,(H,8,10)
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275024
PNG
((Z)-5-(4'-Hydroxybenzylidene)-3-methyl-2-thioxothi...)
Show SMILES CN1C(=S)S\C(=C/c2ccc(O)cc2)C1=O
Show InChI InChI=1S/C11H9NO2S2/c1-12-10(14)9(16-11(12)15)6-7-2-4-8(13)5-3-7/h2-6,13H,1H3/b9-6-
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens)
BDBM50274860
PNG
((Z)-5-Benzylidene-3-methyl-2-thioxothiazolidin-4-o...)
Show SMILES CN1C(=S)S\C(=C/c2ccccc2)C1=O
Show InChI InChI=1S/C11H9NOS2/c1-12-10(13)9(15-11(12)14)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
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n/an/a 1.51E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Bioorg Med Chem Lett 26: 5350-5353 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.009
BindingDB Entry DOI: 10.7270/Q2ZP483C
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275026
PNG
((Z)-5-(2'-Hydroxybenzylidene)-3-methyl-2-thioxothi...)
Show SMILES CN1C(=S)S\C(=C/c2ccccc2O)C1=O
Show InChI InChI=1S/C11H9NO2S2/c1-12-10(14)9(16-11(12)15)6-7-4-2-3-5-8(7)13/h2-6,13H,1H3/b9-6-
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n/an/a 2.01E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50274896
PNG
((Z)-5-(2'-Phenylethylidene)-2-thioxothiazolidin-4-...)
Show SMILES Oc1nc(S)sc1C=Cc1ccccc1
Show InChI InChI=1S/C11H9NOS2/c13-10-9(15-11(14)12-10)7-6-8-4-2-1-3-5-8/h1-7,13H,(H,12,14)
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n/an/a 2.42E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275072
PNG
((Z)-5-(1'-Phenylethylidene)-2-thioxothiazolidin-4-...)
Show SMILES Oc1nc(S)sc1C(=C)c1ccccc1
Show InChI InChI=1S/C11H9NOS2/c1-7(8-5-3-2-4-6-8)9-10(13)12-11(14)15-9/h2-6,13H,1H2,(H,12,14)
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50274897
PNG
((Z)-3-Methyl-5-(2'-phenylethylidene)-2-thioxothiaz...)
Show SMILES Cn1c(O)c(C=Cc2ccccc2)sc1=S
Show InChI InChI=1S/C12H11NOS2/c1-13-11(14)10(16-12(13)15)8-7-9-5-3-2-4-6-9/h2-8,14H,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50274860
PNG
((Z)-5-Benzylidene-3-methyl-2-thioxothiazolidin-4-o...)
Show SMILES CN1C(=S)S\C(=C/c2ccccc2)C1=O
Show InChI InChI=1S/C11H9NOS2/c1-12-10(13)9(15-11(12)14)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50241155
PNG
((Z)-5-(2'-Fluorobenzylidene)-2-thioxothiazolidin-4...)
Show SMILES Fc1ccccc1C=C1SC(S)=NC1=O
Show InChI InChI=1S/C10H6FNOS2/c11-7-4-2-1-3-6(7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275063
PNG
((Z)-3-Methyl-5-(3'-methylbenzylidene)-2-thioxothia...)
Show SMILES CN1C(=S)S\C(=C/c2cccc(C)c2)C1=O
Show InChI InChI=1S/C12H11NOS2/c1-8-4-3-5-9(6-8)7-10-11(14)13(2)12(15)16-10/h3-7H,1-2H3/b10-7-
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275073
PNG
((Z)-3-Methyl-5-(1'-phenylethylidene)-2-thioxothiaz...)
Show SMILES Cn1c(O)c(sc1=S)C(=C)c1ccccc1
Show InChI InChI=1S/C12H11NOS2/c1-8(9-6-4-3-5-7-9)10-11(14)13(2)12(15)16-10/h3-7,14H,1H2,2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase 2


(Mus musculus)
BDBM50275062
PNG
((Z)-3-Methyl-5-(4'-methylbenzylidene)-2-thioxothia...)
Show SMILES CN1C(=S)S\C(=C/c2ccc(C)cc2)C1=O
Show InChI InChI=1S/C12H11NOS2/c1-8-3-5-9(6-4-8)7-10-11(14)13(2)12(15)16-10/h3-7H,1-2H3/b10-7-
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method


Bioorg Med Chem 17: 905-18 (2009)


Article DOI: 10.1016/j.bmc.2008.11.032
BindingDB Entry DOI: 10.7270/Q2PZ58Q3
More data for this
Ligand-Target Pair