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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Ectonucleotide pyrophosphatase/phosphodiesterase family member 2' and Ligand = 'BDBM50300214'   
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
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 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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1.90E+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))
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))
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
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)
PDB

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.60E+3n/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