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19 similar compounds to monomer 50300211

Compile data set for download or QSAR
Wt: 538.6
BDBM58029
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Wt: 510.5
BDBM57929
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Wt: 506.5
BDBM77569
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Wt: 472.9
BDBM95063
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Wt: 506.5
BDBM50300208
Wt: 507.3
BDBM50300209
Wt: 472.9
BDBM50300210
Wt: 506.5
BDBM50300212
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Wt: 468.5
BDBM50300213
Wt: 507.3
BDBM50300214
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Wt: 452.5
BDBM50300215
Wt: 574.4
BDBM50300216
Wt: 496.5
BDBM50300217
Wt: 452.5
BDBM50300218
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Wt: 456.4
BDBM50300219
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 58029,57929,77569,95063,50300208,50300209,50300210,50300212,50300213,50300214,50300215,50300216,50300217,50300218,50300219   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300212
PNG
(2-(4-{[(3-Trifluoromethylphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-6-8-31(9-7-30)21(35)27-14-5-3-4-13(10-14)22(23,24)25/h3-5,10-12H,2,6-9H2,1H3,(H,27,35)(H,33,34)
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0.700n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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1.90n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300210
PNG
(2-(4-{[(3-Chlorophenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(Cl)c1
Show InChI InChI=1S/C21H21ClN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
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2.60n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Mixed type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300209
PNG
(2-(4-{[(2,5-Dichlorophenyl)amino]carbonothioyl}-1-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-14(19(31)32)17(30)13-10-24-20(26-18(13)27)28-5-7-29(8-6-28)21(33)25-16-9-12(22)3-4-15(16)23/h3-4,9-11H,2,5-8H2,1H3,(H,25,33)(H,31,32)
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3.40n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Mixed type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300216
PNG
(2-(4-{[(3,5-Bis(trifluoromethyl)phenyl)amino]carbo...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F6N6O3S/c1-2-33-11-16(19(37)38)17(36)15-10-30-20(32-18(15)33)34-3-5-35(6-4-34)21(39)31-14-8-12(22(24,25)26)7-13(9-14)23(27,28)29/h7-11H,2-6H2,1H3,(H,31,39)(H,37,38)
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4n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300215
PNG
(2-(4-{[(3-Methylphenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(C)c1
Show InChI InChI=1S/C22H24N6O3S/c1-3-26-13-17(20(30)31)18(29)16-12-23-21(25-19(16)26)27-7-9-28(10-8-27)22(32)24-15-6-4-5-14(2)11-15/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,32)(H,30,31)
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4.5n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300217
PNG
(2-(4-{[(3-Benzothiadiazolphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc2nsnc2c1
Show InChI InChI=1S/C21H20N8O3S2/c1-2-27-11-14(19(31)32)17(30)13-10-22-20(24-18(13)27)28-5-7-29(8-6-28)21(33)23-12-3-4-15-16(9-12)26-34-25-15/h3-4,9-11H,2,5-8H2,1H3,(H,23,33)(H,31,32)
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7.10n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300208
PNG
(2-(4-{[(4-Trifluoromethylphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-7-9-31(10-8-30)21(35)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)
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13n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Noncompetitive type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FR...


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300208
PNG
(2-(4-{[(4-Trifluoromethylphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-7-9-31(10-8-30)21(35)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)
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13n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Noncompetitive type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hy...


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300209
PNG
(2-(4-{[(2,5-Dichlorophenyl)amino]carbonothioyl}-1-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-14(19(31)32)17(30)13-10-24-20(26-18(13)27)28-5-7-29(8-6-28)21(33)25-16-9-12(22)3-4-15(16)23/h3-4,9-11H,2,5-8H2,1H3,(H,25,33)(H,31,32)
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22n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Mixed type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis ...


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300210
PNG
(2-(4-{[(3-Chlorophenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(Cl)c1
Show InChI InChI=1S/C21H21ClN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
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47n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Mixed type inhibition of human autotaxin at enzyme-substrate complex isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis ...


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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1.90E+3n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Competitive-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menton analysis


Bioorg Med Chem 18: 769-76 (2010)


Article DOI: 10.1016/j.bmc.2009.11.056
BindingDB Entry DOI: 10.7270/Q2RR1ZBG
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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6.50E+3n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of autotaxin-mediated pNP-TMP hydrolysis by Michaelis-Menton analysis


Bioorg Med Chem 18: 769-76 (2010)


Article DOI: 10.1016/j.bmc.2009.11.056
BindingDB Entry DOI: 10.7270/Q2RR1ZBG
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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6.50E+3n/an/an/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of autotaxin-mediated pNP-TMP hydrolysis by Michaelis-Menton analysis for enzyme-substrate complex


Bioorg Med Chem 18: 769-76 (2010)


Article DOI: 10.1016/j.bmc.2009.11.056
BindingDB Entry DOI: 10.7270/Q2RR1ZBG
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300216
PNG
(2-(4-{[(3,5-Bis(trifluoromethyl)phenyl)amino]carbo...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F6N6O3S/c1-2-33-11-16(19(37)38)17(36)15-10-30-20(32-18(15)33)34-3-5-35(6-4-34)21(39)31-14-8-12(22(24,25)26)7-13(9-14)23(27,28)29/h7-11H,2-6H2,1H3,(H,31,39)(H,37,38)
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n/an/a 4.40n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300217
PNG
(2-(4-{[(3-Benzothiadiazolphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc2nsnc2c1
Show InChI InChI=1S/C21H20N8O3S2/c1-2-27-11-14(19(31)32)17(30)13-10-22-20(24-18(13)27)28-5-7-29(8-6-28)21(33)23-12-3-4-15-16(9-12)26-34-25-15/h3-4,9-11H,2,5-8H2,1H3,(H,23,33)(H,31,32)
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n/an/a 12n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300208
PNG
(2-(4-{[(4-Trifluoromethylphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-7-9-31(10-8-30)21(35)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)
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n/an/a 1.5n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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n/an/a 1.60n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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n/an/a 1.20E+3n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of autotaxin-mediated pNP-TMP hydrolysis in human MDA-MB-435 cells by amplex red protocol


Bioorg Med Chem 18: 769-76 (2010)


Article DOI: 10.1016/j.bmc.2009.11.056
BindingDB Entry DOI: 10.7270/Q2RR1ZBG
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300218
PNG
(2-(4-{[(4-Methylphenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc(C)cc1
Show InChI InChI=1S/C22H24N6O3S/c1-3-26-13-17(20(30)31)18(29)16-12-23-21(25-19(16)26)27-8-10-28(11-9-27)22(32)24-15-6-4-14(2)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,32)(H,30,31)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300219
PNG
(2-(4-{[(3-Fluorophenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(F)c1
Show InChI InChI=1S/C21H21FN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300215
PNG
(2-(4-{[(3-Methylphenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(C)c1
Show InChI InChI=1S/C22H24N6O3S/c1-3-26-13-17(20(30)31)18(29)16-12-23-21(25-19(16)26)27-7-9-28(10-8-27)22(32)24-15-6-4-5-14(2)11-15/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,32)(H,30,31)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300212
PNG
(2-(4-{[(3-Trifluoromethylphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-6-8-31(9-7-30)21(35)27-14-5-3-4-13(10-14)22(23,24)25/h3-5,10-12H,2,6-9H2,1H3,(H,27,35)(H,33,34)
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n/an/a 0.900n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300213
PNG
(2-(4-{[(3-Methoxyphenyl)amino]carbonothioyl}-1-pip...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(OC)c1
Show InChI InChI=1S/C22H24N6O4S/c1-3-26-13-17(20(30)31)18(29)16-12-23-21(25-19(16)26)27-7-9-28(10-8-27)22(33)24-14-5-4-6-15(11-14)32-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,33)(H,30,31)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300210
PNG
(2-(4-{[(3-Chlorophenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(Cl)c1
Show InChI InChI=1S/C21H21ClN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300209
PNG
(2-(4-{[(2,5-Dichlorophenyl)amino]carbonothioyl}-1-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-14(19(31)32)17(30)13-10-24-20(26-18(13)27)28-5-7-29(8-6-28)21(33)25-16-9-12(22)3-4-15(16)23/h3-4,9-11H,2,5-8H2,1H3,(H,25,33)(H,31,32)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)


Article DOI: 10.1021/jm9012328
BindingDB Entry DOI: 10.7270/Q2BP02VN
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM95063
PNG
(2-[4-(2-Chloro-phenylthiocarbamoyl)-piperazin-1-yl...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccccc1Cl
Show InChI InChI=1S/C21H21ClN6O3S/c1-2-26-12-14(19(30)31)17(29)13-11-23-20(25-18(13)26)27-7-9-28(10-8-27)21(32)24-16-6-4-3-5-15(16)22/h3-6,11-12H,2,7-10H2,1H3,(H,24,32)(H,30,31)
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n/an/a>8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2JD4VDZ
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM57929
PNG
(2-[4-({[3-(ethoxycarbonyl)phenyl]amino}carbonothio...)
Show SMILES CCOC(=O)c1cccc(NC(=S)N2CCN(CC2)c2ncc3c(n2)n(CC)cc(C(O)=O)c3=O)c1
Show InChI InChI=1S/C24H26N6O5S/c1-3-28-14-18(21(32)33)19(31)17-13-25-23(27-20(17)28)29-8-10-30(11-9-29)24(36)26-16-7-5-6-15(12-16)22(34)35-4-2/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,26,36)(H,32,33)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2JD4VDZ
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM95063
PNG
(2-[4-(2-Chloro-phenylthiocarbamoyl)-piperazin-1-yl...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccccc1Cl
Show InChI InChI=1S/C21H21ClN6O3S/c1-2-26-12-14(19(30)31)17(29)13-11-23-20(25-18(13)26)27-7-9-28(10-8-27)21(32)24-16-6-4-3-5-15(16)22/h3-6,11-12H,2,7-10H2,1H3,(H,24,32)(H,30,31)
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n/an/a 3.59E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GM85XC
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))
BDBM57929
PNG
(2-[4-({[3-(ethoxycarbonyl)phenyl]amino}carbonothio...)
Show SMILES CCOC(=O)c1cccc(NC(=S)N2CCN(CC2)c2ncc3c(n2)n(CC)cc(C(O)=O)c3=O)c1
Show InChI InChI=1S/C24H26N6O5S/c1-3-28-14-18(21(32)33)19(31)17-13-25-23(27-20(17)28)29-8-10-30(11-9-29)24(36)26-16-7-5-6-15(12-16)22(34)35-4-2/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,26,36)(H,32,33)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GM85XC
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM77569
PNG
(8-Ethyl-5-oxo-2-[4-(2-trifluoromethyl-phenylthioca...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11-26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)
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n/an/a>3.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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n/an/a 1.60E+3n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of autotaxin-mediated FS3 hydrolysis in human MDA-MB-435 cells by amplex red protocol


Bioorg Med Chem 18: 769-76 (2010)


Article DOI: 10.1016/j.bmc.2009.11.056
BindingDB Entry DOI: 10.7270/Q2RR1ZBG
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM57929
PNG
(2-[4-({[3-(ethoxycarbonyl)phenyl]amino}carbonothio...)
Show SMILES CCOC(=O)c1cccc(NC(=S)N2CCN(CC2)c2ncc3c(n2)n(CC)cc(C(O)=O)c3=O)c1
Show InChI InChI=1S/C24H26N6O5S/c1-3-28-14-18(21(32)33)19(31)17-13-25-23(27-20(17)28)29-8-10-30(11-9-29)24(36)26-16-7-5-6-15(12-16)22(34)35-4-2/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,26,36)(H,32,33)
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n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM58029
PNG
(2-[4-(4-Butoxycarbonyl-phenylthiocarbamoyl)-pipera...)
Show SMILES CCCCOC(=O)c1ccc(NC(=S)N2CCN(CC2)c2ncc3c(n2)n(CC)cc(C(O)=O)c3=O)cc1
Show InChI InChI=1S/C26H30N6O5S/c1-3-5-14-37-24(36)17-6-8-18(9-7-17)28-26(38)32-12-10-31(11-13-32)25-27-15-19-21(33)20(23(34)35)16-30(4-2)22(19)29-25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,28,38)(H,34,35)
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n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair