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Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'keune' and Initial = 'wj'   
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))
BDBM50501623
PNG
(CHEMBL4062929)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)39-26-10-13-40(19-26)34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,43)/t21-,23+,26-,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1
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6n/an/an/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in LPC hydrolysis measured every 30 secs for 90 mins by Lin...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233915
PNG
(CHEMBL4102874)
Show SMILES [Na+].Cc1c(Sc2cccc(C([O-])=O)c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc12
Show InChI InChI=1S/C28H21ClF2N2O3S/c1-15-26(37-21-8-4-5-16(23(21)30)27(35)36)17-9-10-19(29)24(31)25(17)32(15)13-22(34)33-14-28(11-12-28)18-6-2-3-7-20(18)33/h2-10H,11-14H2,1H3,(H,35,36)/p-1
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n/an/a 2n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) using lysophosphatidyl choline as substrate


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 2.80n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 cells using FS-3 as substrate preincubated for 15 mins followed by substrate addition measured after 30 m...


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 3n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 cells using FS-3 as substrate after 15 mins


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187692
PNG
(CHEMBL3827757)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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n/an/a 4n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233913
PNG
(CHEMBL4073215)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
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n/an/a 5n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233919
PNG
(CHEMBL4093897)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H16ClN3O2S/c1-12-19(27-16-5-3-4-13(8-16)20(25)26)17-7-6-14(21)9-18(17)24(12)15-10-22-23(2)11-15/h3-11H,1-2H3,(H,25,26)
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n/an/a 11n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501623
PNG
(CHEMBL4062929)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)39-26-10-13-40(19-26)34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,43)/t21-,23+,26-,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187696
PNG
(CHEMBL3621356)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](Br)P(O)(O)=O |r|
Show InChI InChI=1S/C20H40BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26/h18-19,22H,2-17H2,1H3,(H2,24,25,26)/t18-,19+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged ATX (unknown origin) using FS-3 as substrate measured after 2 hrs by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187692
PNG
(CHEMBL3827757)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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n/an/a 22n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233930
PNG
(CHEMBL4073328)
Show SMILES Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(n1)C(O)=O
Show InChI InChI=1S/C15H11ClN2O2S/c1-8-14(10-6-5-9(16)7-12(10)17-8)21-13-4-2-3-11(18-13)15(19)20/h2-7,17H,1H3,(H,19,20)
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n/an/a 25n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233921
PNG
(CHEMBL4086837)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(C)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H18N4O2S/c1-12-7-8-15-17(9-12)24(14-10-21-23(3)11-14)13(2)19(15)27-18-6-4-5-16(22-18)20(25)26/h4-11H,1-3H3,(H,25,26)
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n/an/a 25n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233924
PNG
(CHEMBL4090230)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1C
Show InChI InChI=1S/C16H13ClN2O2S/c1-9-15(11-7-6-10(17)8-13(11)19(9)2)22-14-5-3-4-12(18-14)16(20)21/h3-8H,1-2H3,(H,20,21)
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n/an/a 31n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233909
PNG
(CHEMBL4078251)
Show SMILES Cc1c(Cc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C21H18ClN3O2/c1-13-19(9-14-4-3-5-15(8-14)21(26)27)18-7-6-16(22)10-20(18)25(13)17-11-23-24(2)12-17/h3-8,10-12H,9H2,1-2H3,(H,26,27)
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n/an/a 33n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233941
PNG
(CHEMBL4065406)
Show SMILES COc1ccc2c(Sc3cccc(n3)C(O)=O)c(C)n(-c3cnn(C)c3)c2c1
Show InChI InChI=1S/C20H18N4O3S/c1-12-19(28-18-6-4-5-16(22-18)20(25)26)15-8-7-14(27-3)9-17(15)24(12)13-10-21-23(2)11-13/h4-11H,1-3H3,(H,25,26)
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n/an/a 75n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233913
PNG
(CHEMBL4073215)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
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n/an/a 81n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233921
PNG
(CHEMBL4086837)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(C)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H18N4O2S/c1-12-7-8-15-17(9-12)24(14-10-21-23(3)11-14)13(2)19(15)27-18-6-4-5-16(22-18)20(25)26/h4-11H,1-3H3,(H,25,26)
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n/an/a 85n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233934
PNG
(CHEMBL4102520)
Show SMILES Cc1c(Cc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H17ClN4O2/c1-12-17(9-14-4-3-5-18(23-14)20(26)27)16-7-6-13(21)8-19(16)25(12)15-10-22-24(2)11-15/h3-8,10-11H,9H2,1-2H3,(H,26,27)
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n/an/a 89n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233918
PNG
(CHEMBL4063573)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1C
Show InChI InChI=1S/C17H14ClNO2S/c1-10-16(14-7-6-12(18)9-15(14)19(10)2)22-13-5-3-4-11(8-13)17(20)21/h3-9H,1-2H3,(H,20,21)
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n/an/a 100n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501636
PNG
(CHEMBL4093316)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N1CCC(O)(CNC(=O)OCc2cc(Cl)cc(Cl)c2)CC1 |r|
Show InChI InChI=1S/C38H56Cl2N2O6/c1-23(29-5-6-30-34-31(9-11-37(29,30)3)36(2)10-8-28(43)18-25(36)19-32(34)44)4-7-33(45)42-14-12-38(47,13-15-42)22-41-35(46)48-21-24-16-26(39)20-27(40)17-24/h16-17,20,23,25,28-32,34,43-44,47H,4-15,18-19,21-22H2,1-3H3,(H,41,46)/t23-,25+,28-,29-,30+,31+,32+,34+,36+,37-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233941
PNG
(CHEMBL4065406)
Show SMILES COc1ccc2c(Sc3cccc(n3)C(O)=O)c(C)n(-c3cnn(C)c3)c2c1
Show InChI InChI=1S/C20H18N4O3S/c1-12-19(28-18-6-4-5-16(22-18)20(25)26)15-8-7-14(27-3)9-17(15)24(12)13-10-21-23(2)11-13/h4-11H,1-3H3,(H,25,26)
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n/an/a 124n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501631
PNG
(CHEMBL4081367)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N1CCN(CC1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C36H52Cl2N2O5/c1-22(4-7-32(43)39-12-14-40(15-13-39)34(44)45-21-23-16-25(37)20-26(38)17-23)28-5-6-29-33-30(9-11-36(28,29)3)35(2)10-8-27(41)18-24(35)19-31(33)42/h16-17,20,22,24,27-31,33,41-42H,4-15,18-19,21H2,1-3H3/t22-,24+,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1
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n/an/a 129n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501630
PNG
(CHEMBL4105619)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C34H50Cl2N2O5/c1-20(4-7-30(41)37-12-13-38-32(42)43-19-21-14-23(35)18-24(36)15-21)26-5-6-27-31-28(9-11-34(26,27)3)33(2)10-8-25(39)16-22(33)17-29(31)40/h14-15,18,20,22,25-29,31,39-40H,4-13,16-17,19H2,1-3H3,(H,37,41)(H,38,42)/t20-,22+,25-,26-,27+,28+,29+,31+,33+,34-/m1/s1
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The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233908
PNG
(CHEMBL4086139)
Show SMILES Cc1c(Oc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H16ClN3O3/c1-12-19(27-16-5-3-4-13(8-16)20(25)26)17-7-6-14(21)9-18(17)24(12)15-10-22-23(2)11-15/h3-11H,1-2H3,(H,25,26)
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n/an/a 204n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501624
PNG
(CHEMBL4090866)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NC1CC(C1)NC(=O)OCc1cc(Cl)cc(Cl)c1 |r,wU:8.8,24.28,18.19,11.11,6.6,wD:14.14,26.30,20.22,4.4,1.0,(53.49,-51.31,;51.96,-51.31,;52.86,-52.55,;51.96,-53.81,;50.5,-53.34,;50.48,-54.87,;49.16,-54.11,;49.15,-52.56,;49.16,-55.65,;50.5,-56.44,;47.82,-56.42,;46.49,-55.66,;46.48,-57.19,;45.16,-56.43,;43.83,-55.65,;42.48,-56.44,;43.83,-54.1,;45.16,-53.33,;46.49,-54.1,;46.48,-52.56,;47.82,-53.33,;47.81,-54.87,;47.82,-51.78,;49.15,-51.01,;50.5,-51.79,;50.49,-50.25,;52.43,-49.84,;51.4,-48.7,;53.93,-49.52,;54.41,-48.05,;55.91,-47.72,;56.94,-48.86,;56.38,-46.26,;57.89,-45.94,;59.17,-46.78,;60.01,-45.49,;58.72,-44.65,;61.52,-45.17,;62.55,-46.31,;62.07,-47.78,;64.06,-45.99,;65.09,-47.13,;66.59,-46.81,;67.06,-45.36,;68.56,-45.03,;69.03,-43.56,;69.6,-46.18,;69.12,-47.64,;70.15,-48.79,;67.62,-47.96,)|
Show InChI InChI=1S/C36H52Cl2N2O5/c1-20(4-7-32(43)39-25-17-26(18-25)40-34(44)45-19-21-12-23(37)16-24(38)13-21)28-5-6-29-33-30(9-11-36(28,29)3)35(2)10-8-27(41)14-22(35)15-31(33)42/h12-13,16,20,22,25-31,33,41-42H,4-11,14-15,17-19H2,1-3H3,(H,39,43)(H,40,44)/t20-,22+,25?,26?,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1
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n/an/a 208n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233932
PNG
(CHEMBL4068117)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2cc(Cl)ccc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-8-12(20)6-7-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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n/an/a 258n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233922
PNG
(CHEMBL4083623)
Show SMILES Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(c1)C(O)=O
Show InChI InChI=1S/C16H12ClNO2S/c1-9-15(13-6-5-11(17)8-14(13)18-9)21-12-4-2-3-10(7-12)16(19)20/h2-8,18H,1H3,(H,19,20)
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n/an/a 290n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187692
PNG
(CHEMBL3827757)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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n/an/a<300n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX in human MDA-MB-435S cells using lysophosphatidyl choline as substrate preincubated for 15 mins followed by substrate addition meas...


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233919
PNG
(CHEMBL4093897)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H16ClN3O2S/c1-12-19(27-16-5-3-4-13(8-16)20(25)26)17-7-6-14(21)9-18(17)24(12)15-10-22-23(2)11-15/h3-11H,1-2H3,(H,25,26)
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n/an/a<300n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX in human MDA-MB-435S cells using lysophosphatidyl choline as substrate preincubated for 15 mins followed by substrate addition meas...


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233913
PNG
(CHEMBL4073215)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
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n/an/a<300n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX in human MDA-MB-435S cells using lysophosphatidyl choline as substrate preincubated for 15 mins followed by substrate addition meas...


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501633
PNG
(CHEMBL4071554)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N1CC[C@H](C1)NC(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)40-13-10-26(19-40)39-34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,44)/t21-,23+,26-,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1
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n/an/a 313n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233934
PNG
(CHEMBL4102520)
Show SMILES Cc1c(Cc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H17ClN4O2/c1-12-17(9-14-4-3-5-18(23-14)20(26)27)16-7-6-13(21)8-19(16)25(12)15-10-22-24(2)11-15/h3-8,10-11H,9H2,1-2H3,(H,26,27)
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n/an/a 339n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233931
PNG
(CHEMBL4094567)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(F)cc2n1-c1ccn(C)n1
Show InChI InChI=1S/C19H15FN4O2S/c1-11-18(27-17-5-3-4-14(21-17)19(25)26)13-7-6-12(20)10-15(13)24(11)16-8-9-23(2)22-16/h3-10H,1-2H3,(H,25,26)
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501632
PNG
(CHEMBL4094214)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N1CC[C@@H](C1)NC(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)40-13-10-26(19-40)39-34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,44)/t21-,23+,26+,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1
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The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501629
PNG
(CHEMBL4070768)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCCNC(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C35H52Cl2N2O5/c1-21(5-8-31(42)38-13-4-14-39-33(43)44-20-22-15-24(36)19-25(37)16-22)27-6-7-28-32-29(10-12-35(27,28)3)34(2)11-9-26(40)17-23(34)18-30(32)41/h15-16,19,21,23,26-30,32,40-41H,4-14,17-18,20H2,1-3H3,(H,38,42)(H,39,43)/t21-,23+,26-,27-,28+,29+,30+,32+,34+,35-/m1/s1
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n/an/a 563n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233930
PNG
(CHEMBL4073328)
Show SMILES Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(n1)C(O)=O
Show InChI InChI=1S/C15H11ClN2O2S/c1-8-14(10-6-5-9(16)7-12(10)17-8)21-13-4-2-3-11(18-13)15(19)20/h2-7,17H,1H3,(H,19,20)
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n/an/a 604n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233909
PNG
(CHEMBL4078251)
Show SMILES Cc1c(Cc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C21H18ClN3O2/c1-13-19(9-14-4-3-5-15(8-14)21(26)27)18-7-6-16(22)10-20(18)25(13)17-11-23-24(2)12-17/h3-8,10-12H,9H2,1-2H3,(H,26,27)
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n/an/a 660n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501634
PNG
(CHEMBL4098586)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N[C@H]1CCN(C1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)39-26-10-13-40(19-26)34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,43)/t21-,23+,26+,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1
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n/an/a 717n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233908
PNG
(CHEMBL4086139)
Show SMILES Cc1c(Oc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H16ClN3O3/c1-12-19(27-16-5-3-4-13(8-16)20(25)26)17-7-6-14(21)9-18(17)24(12)15-10-22-23(2)11-15/h3-11H,1-2H3,(H,25,26)
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n/an/a 726n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233922
PNG
(CHEMBL4083623)
Show SMILES Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(c1)C(O)=O
Show InChI InChI=1S/C16H12ClNO2S/c1-9-15(13-6-5-11(17)8-14(13)18-9)21-12-4-2-3-10(7-12)16(19)20/h2-8,18H,1H3,(H,19,20)
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n/an/a 747n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501627
PNG
(CHEMBL4085570)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCN1CCN(CC1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C36H54Cl2N2O4/c1-23(5-4-12-39-13-15-40(16-14-39)34(43)44-22-24-17-26(37)21-27(38)18-24)29-6-7-30-33-31(9-11-36(29,30)3)35(2)10-8-28(41)19-25(35)20-32(33)42/h17-18,21,23,25,28-33,41-42H,4-16,19-20,22H2,1-3H3/t23-,25+,28-,29-,30+,31+,32+,33+,35+,36-/m1/s1
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n/an/a 814n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233931
PNG
(CHEMBL4094567)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(F)cc2n1-c1ccn(C)n1
Show InChI InChI=1S/C19H15FN4O2S/c1-11-18(27-17-5-3-4-14(21-17)19(25)26)13-7-6-12(20)10-15(13)24(11)16-8-9-23(2)22-16/h3-10H,1-2H3,(H,25,26)
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n/an/a 816n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233918
PNG
(CHEMBL4063573)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1C
Show InChI InChI=1S/C17H14ClNO2S/c1-10-16(14-7-6-12(18)9-15(14)19(10)2)22-13-5-3-4-11(8-13)17(20)21/h3-9H,1-2H3,(H,20,21)
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) using lysophosphatidyl choline as substrate


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501625
PNG
(CHEMBL4101049)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NC1CN(C1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C35H50Cl2N2O5/c1-20(4-7-31(42)38-25-17-39(18-25)33(43)44-19-21-12-23(36)16-24(37)13-21)27-5-6-28-32-29(9-11-35(27,28)3)34(2)10-8-26(40)14-22(34)15-30(32)41/h12-13,16,20,22,25-30,32,40-41H,4-11,14-15,17-19H2,1-3H3,(H,38,42)/t20-,22+,26-,27-,28+,29+,30+,32+,34+,35-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233918
PNG
(CHEMBL4063573)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1C
Show InChI InChI=1S/C17H14ClNO2S/c1-10-16(14-7-6-12(18)9-15(14)19(10)2)22-13-5-3-4-11(8-13)17(20)21/h3-9H,1-2H3,(H,20,21)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233939
PNG
(CHEMBL4103251)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccccc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H16N4O2S/c1-12-18(26-17-9-5-7-15(21-17)19(24)25)14-6-3-4-8-16(14)23(12)13-10-20-22(2)11-13/h3-11H,1-2H3,(H,24,25)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233938
PNG
(CHEMBL4069166)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1C1CCCC1
Show InChI InChI=1S/C20H19ClN2O2S/c1-12-19(26-18-8-4-7-16(22-18)20(24)25)15-10-9-13(21)11-17(15)23(12)14-5-2-3-6-14/h4,7-11,14H,2-3,5-6H2,1H3,(H,24,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501635
PNG
(CHEMBL4083075)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)N1CCN2C(CN(Cc3cc(Cl)cc(Cl)c3)C2=O)C1 |r|
Show InChI InChI=1S/C37H53Cl2N3O4/c1-22(29-5-6-30-34-31(9-11-37(29,30)3)36(2)10-8-28(43)16-24(36)17-32(34)44)4-7-33(45)40-12-13-42-27(20-40)21-41(35(42)46)19-23-14-25(38)18-26(39)15-23/h14-15,18,22,24,27-32,34,43-44H,4-13,16-17,19-21H2,1-3H3/t22-,24+,27?,28-,29-,30+,31+,32+,34+,36+,37-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50501626
PNG
(CHEMBL4072603)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC1CCN(CC1)C(=O)OCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C38H56Cl2N2O5/c1-23(30-5-6-31-35-32(9-13-38(30,31)3)37(2)12-8-29(43)18-26(37)19-33(35)44)4-7-34(45)41-21-24-10-14-42(15-11-24)36(46)47-22-25-16-27(39)20-28(40)17-25/h16-17,20,23-24,26,29-33,35,43-44H,4-15,18-19,21-22H2,1-3H3,(H,41,45)/t23-,26+,29-,30-,31+,32+,33+,35+,37+,38-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



The Netherlands Institute

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA b...


J Med Chem 60: 2006-2017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01743
BindingDB Entry DOI: 10.7270/Q22F7RGR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233938
PNG
(CHEMBL4069166)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1C1CCCC1
Show InChI InChI=1S/C20H19ClN2O2S/c1-12-19(26-18-8-4-7-16(22-18)20(24)25)15-10-9-13(21)11-17(15)23(12)14-5-2-3-6-14/h4,7-11,14H,2-3,5-6H2,1H3,(H,24,25)
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n/an/a>2.80E+3n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
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