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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'de leon' and Initial = 'ar'   
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))
BDBM50332925
PNG
(3-((3-(4-fluorobenzyl)-2,4-dioxothiazolidin-5-ylid...)
Show SMILES OB(O)c1cccc(\C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c1
Show InChI InChI=1S/C17H13BFNO4S/c19-14-6-4-11(5-7-14)10-20-16(21)15(25-17(20)22)9-12-2-1-3-13(8-12)18(23)24/h1-9,23-24H,10H2/b15-9-
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94n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332926
PNG
(3-((3-(4-fluorobenzyl)-2,4-dioxothiazolidin-5-ylid...)
Show SMILES OC(=O)c1cccc(\C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c1
Show InChI InChI=1S/C18H12FNO4S/c19-14-6-4-11(5-7-14)10-20-16(21)15(25-18(20)24)9-12-2-1-3-13(8-12)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-
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187n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332927
PNG
(4-tetradecanamidobenzylphosphonic acid | CHEMBL163...)
Show SMILES CCCCCCCCCCCCCC(=O)Nc1ccc(CP(O)(O)=O)cc1
Show InChI InChI=1S/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26)
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367n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332899
PNG
(CHEMBL1632521 | CHEMBL1632522 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,40-42,45H,5-18,23,25-26H2,1-4H3,(H,37,39)/t31-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332905
PNG
(CHEMBL1632527 | CHEMBL1632528 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C33H53N2O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)35-31(32(36)26-43(38,39)40)23-27-17-19-29(20-18-27)42-25-28-24-30(41-2)21-22-34-28/h17-22,24,31,38-40,43H,3-16,23,25-26H2,1-2H3,(H,35,37)/t31-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332919
PNG
(CHEMBL1629746 | CHEMBL1632616 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C36H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)37-33(34(38)27-45(40,41)42)25-30-19-21-32(22-20-30)44-26-31-23-28(2)36(43-4)29(3)24-31/h19-24,33,40-42,45H,5-18,25-27H2,1-4H3,(H,37,39)/t33-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332915
PNG
(CHEMBL1632612 | CHEMBL1632613 | anti-(3S)-4-(4-(2,...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-33(34(37)27-43(39,40)41)25-30-19-22-32(23-20-30)42-26-31-21-18-28(2)24-29(31)3/h18-24,33,39-41,43H,4-17,25-27H2,1-3H3,(H,36,38)/t33-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332905
PNG
(CHEMBL1632527 | CHEMBL1632528 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C33H53N2O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)35-31(32(36)26-43(38,39)40)23-27-17-19-29(20-18-27)42-25-28-24-30(41-2)21-22-34-28/h17-22,24,31,38-40,43H,3-16,23,25-26H2,1-2H3,(H,35,37)/t31-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332907
PNG
(CHEMBL1632529 | CHEMBL1632530 | anti-(3S)-4-(4-((3...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)cc2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C34H55N2O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(38)36-31(33(37)26-43(39,40)41)23-29-18-20-30(21-19-29)42-25-32-28(3)22-27(2)24-35-32/h18-22,24,31,39-41,43H,4-17,23,25-26H2,1-3H3,(H,36,38)/t31-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332899
PNG
(CHEMBL1632521 | CHEMBL1632522 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,40-42,45H,5-18,23,25-26H2,1-4H3,(H,37,39)/t31-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332923
PNG
(CHEMBL1632619 | CHEMBL1632620 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-32(33(37)27-44(39,40)41)25-29-18-21-31(22-19-29)43-26-30-20-23-34(42-3)28(2)24-30/h18-24,32,39-41,44H,4-17,25-27H2,1-3H3,(H,36,38)/t32-/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332903
PNG
(CHEMBL1632525 | CHEMBL1632526 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C32H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-32(36)34-30(31(35)26-41(37,38)39)24-27-19-21-29(22-20-27)40-25-28-17-15-16-23-33-28/h15-17,19-23,30,37-39,41H,2-14,18,24-26H2,1H3,(H,34,36)/t30-/m0/s1
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4.40E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332909
PNG
(CHEMBL1632531 | CHEMBL1632608 | anti-(3S)-4-(4-((4...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C36H59N2O7P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-35(40)38-32(34(39)27-46(41,42)43)24-30-20-22-31(23-21-30)45-26-33-29(4)36(44-6-2)28(3)25-37-33/h20-23,25,32,41-43,46H,5-19,24,26-27H2,1-4H3,(H,38,40)/t32-/m0/s1
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4.70E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332915
PNG
(CHEMBL1632612 | CHEMBL1632613 | anti-(3S)-4-(4-(2,...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-33(34(37)27-43(39,40)41)25-30-19-22-32(23-20-30)42-26-31-21-18-28(2)24-29(31)3/h18-24,33,39-41,43H,4-17,25-27H2,1-3H3,(H,36,38)/t33-/m0/s1
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4.80E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332919
PNG
(CHEMBL1629746 | CHEMBL1632616 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C36H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)37-33(34(38)27-45(40,41)42)25-30-19-21-32(22-20-30)44-26-31-23-28(2)36(43-4)29(3)24-31/h19-24,33,40-42,45H,5-18,25-27H2,1-4H3,(H,37,39)/t33-/m0/s1
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5.30E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332909
PNG
(CHEMBL1632531 | CHEMBL1632608 | anti-(3S)-4-(4-((4...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C36H59N2O7P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-35(40)38-32(34(39)27-46(41,42)43)24-30-20-22-31(23-21-30)45-26-33-29(4)36(44-6-2)28(3)25-37-33/h20-23,25,32,41-43,46H,5-19,24,26-27H2,1-4H3,(H,38,40)/t32-/m0/s1
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6.20E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332911
PNG
(CHEMBL1632607 | CHEMBL1632609 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C37H61N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(41)39-33(35(40)27-47(42,43)44)24-31-20-22-32(23-21-31)45-26-34-30(5)37(46-28(2)3)29(4)25-38-34/h20-23,25,28,33,42-44,47H,6-19,24,26-27H2,1-5H3,(H,39,41)/t33-/m0/s1
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PubMed
8.80E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332903
PNG
(CHEMBL1632525 | CHEMBL1632526 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C32H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-32(36)34-30(31(35)26-41(37,38)39)24-27-19-21-29(22-20-27)40-25-28-17-15-16-23-33-28/h15-17,19-23,30,37-39,41H,2-14,18,24-26H2,1H3,(H,34,36)/t30-/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332911
PNG
(CHEMBL1632607 | CHEMBL1632609 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C37H61N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(41)39-33(35(40)27-47(42,43)44)24-31-20-22-32(23-21-31)45-26-34-30(5)37(46-28(2)3)29(4)25-38-34/h20-23,25,28,33,42-44,47H,6-19,24,26-27H2,1-5H3,(H,39,41)/t33-/m0/s1
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1.11E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332913
PNG
(CHEMBL1632610 | CHEMBL1632611 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C34H52F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(41)39-31(32(40)25-47(42,43)44)22-27-16-18-29(19-17-27)45-24-28-23-30(20-21-38-28)46-26-34(35,36)37/h16-21,23,31,42-44,47H,2-15,22,24-26H2,1H3,(H,39,41)/t31-/m0/s1
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1.16E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332913
PNG
(CHEMBL1632610 | CHEMBL1632611 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C34H52F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(41)39-31(32(40)25-47(42,43)44)22-27-16-18-29(19-17-27)45-24-28-23-30(20-21-38-28)46-26-34(35,36)37/h16-21,23,31,42-44,47H,2-15,22,24-26H2,1H3,(H,39,41)/t31-/m0/s1
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2.25E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332923
PNG
(CHEMBL1632619 | CHEMBL1632620 | anti-(3S)-2-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H56NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-32(33(37)27-44(39,40)41)25-29-18-21-31(22-19-29)43-26-30-20-23-34(42-3)28(2)24-30/h18-24,32,39-41,44H,4-17,25-27H2,1-3H3,(H,36,38)/t32-/m0/s1
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2.65E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332901
PNG
(CHEMBL1632523 | CHEMBL1632524 | anti-(3S)-4-(4-(be...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C33H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-33(36)34-31(32(35)27-41(37,38)39)25-28-21-23-30(24-22-28)40-26-29-18-15-14-16-19-29/h14-16,18-19,21-24,31,37-39,41H,2-13,17,20,25-27H2,1H3,(H,34,36)/t31-/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332928
PNG
((3S)-1-bromo-3-hydroxy-4-(stearoyloxy)butylphospho...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(Br)P(O)(O)=O |r|
Show InChI InChI=1S/C22H44BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)29-19-20(24)18-21(23)30(26,27)28/h20-21,24H,2-19H2,1H3,(H2,26,27,28)/t20-,21?/m0/s1
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4.01E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline release from LPC using lysophosphatidylcholine as substrate


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332901
PNG
(CHEMBL1632523 | CHEMBL1632524 | anti-(3S)-4-(4-(be...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C33H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-33(36)34-31(32(35)27-41(37,38)39)25-28-21-23-30(24-22-28)40-26-29-18-15-14-16-19-29/h14-16,18-19,21-24,31,37-39,41H,2-13,17,20,25-27H2,1H3,(H,34,36)/t31-/m0/s1
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8.30E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332921
PNG
(CHEMBL1632617 | CHEMBL1632618 | anti-(3S)-4-(4-(3,...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-33(34(37)27-43(39,40)41)25-30-18-20-32(21-19-30)42-26-31-23-28(2)22-29(3)24-31/h18-24,33,39-41,43H,4-17,25-27H2,1-3H3,(H,36,38)/t33-/m0/s1
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8.89E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332921
PNG
(CHEMBL1632617 | CHEMBL1632618 | anti-(3S)-4-(4-(3,...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C35H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)36-33(34(37)27-43(39,40)41)25-30-18-20-32(21-19-30)42-26-31-23-28(2)22-29(3)24-31/h18-24,33,39-41,43H,4-17,25-27H2,1-3H3,(H,36,38)/t33-/m0/s1
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2.18E+5n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332907
PNG
(CHEMBL1632529 | CHEMBL1632530 | anti-(3S)-4-(4-((3...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)cc2C)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C34H55N2O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(38)36-31(33(37)26-43(39,40)41)23-29-18-20-30(21-19-29)42-25-32-28(3)22-27(2)24-35-32/h18-22,24,31,39-41,43H,4-17,23,25-26H2,1-3H3,(H,36,38)/t31-/m0/s1
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3.99E+5n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332917
PNG
(CHEMBL1632614 | CHEMBL1632615 | anti-(3S)-4-(4-(2,...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C33H50Cl2NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(38)36-31(32(37)25-43(39,40)41)22-26-16-20-29(21-17-26)42-24-27-18-19-28(34)23-30(27)35/h16-21,23,31,39-41,43H,2-15,22,24-25H2,1H3,(H,36,38)/t31-/m0/s1
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5.84E+5n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332917
PNG
(CHEMBL1632614 | CHEMBL1632615 | anti-(3S)-4-(4-(2,...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)CP(O)(O)O |r|
Show InChI InChI=1S/C33H50Cl2NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(38)36-31(32(37)25-43(39,40)41)22-26-16-20-29(21-17-26)42-24-27-18-19-28(34)23-30(27)35/h16-21,23,31,39-41,43H,2-15,22,24-25H2,1H3,(H,36,38)/t31-/m0/s1
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1.06E+6n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of autotoxin assessed as choline production after 60 to 180 mins using lysophosphatidylcholine as a substrate by colorimetric method


Bioorg Med Chem Lett 20: 7132-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.030
BindingDB Entry DOI: 10.7270/Q2TD9XMV
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425166
PNG
(CHEMBL2313573)
Show SMILES CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12 |r,THB:12:11:10.4.5:7.8|
Show InChI InChI=1S/C24H24N4O3S/c1-14(29)26-16-9-17-4-5-18(10-16)28(17)12-15-13-30-21-11-19(6-7-20(15)21)31-24-27-23-22(32-24)3-2-8-25-23/h2-3,6-8,11,13,16-18H,4-5,9-10,12H2,1H3,(H,26,29)/t16-,17+,18-
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n/an/a 1.60n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425168
PNG
(CHEMBL2313571)
Show SMILES O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Show InChI InChI=1S/C24H24N4O3S/c29-22-4-2-10-28(22)17-7-11-27(12-8-17)14-16-15-30-20-13-18(5-6-19(16)20)31-24-26-23-21(32-24)3-1-9-25-23/h1,3,5-6,9,13,15,17H,2,4,7-8,10-12,14H2
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n/an/a 3n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425170
PNG
(CHEMBL2313569)
Show SMILES CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Show InChI InChI=1S/C22H22N4O3S/c1-14(27)24-16-6-9-26(10-7-16)12-15-13-28-19-11-17(4-5-18(15)19)29-22-25-21-20(30-22)3-2-8-23-21/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,24,27)
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n/an/a 3.70n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425151
PNG
(CHEMBL2313563)
Show SMILES C(N1CCCCC1)c1coc2cc(Oc3nc4ncccc4s3)ccc12
Show InChI InChI=1S/C20H19N3O2S/c1-2-9-23(10-3-1)12-14-13-24-17-11-15(6-7-16(14)17)25-20-22-19-18(26-20)5-4-8-21-19/h4-8,11,13H,1-3,9-10,12H2
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n/an/a 4.60n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425163
PNG
(CHEMBL2313266)
Show SMILES CC(=O)N1CC2CC1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1
Show InChI InChI=1S/C22H20N4O3S/c1-13(27)26-11-15-9-16(26)10-25(15)12-18-8-14-7-17(4-5-19(14)28-18)29-22-24-21-20(30-22)3-2-6-23-21/h2-8,15-16H,9-12H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425164
PNG
(CHEMBL2313265)
Show SMILES CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12 |r|
Show InChI InChI=1S/C22H20N4O3S/c1-13(27)26-11-15-7-16(26)10-25(15)9-14-12-28-19-8-17(4-5-18(14)19)29-22-24-21-20(30-22)3-2-6-23-21/h2-6,8,12,15-16H,7,9-11H2,1H3/t15-,16-/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425167
PNG
(CHEMBL2313572)
Show SMILES CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1coc2cc(Oc3nc4ccccc4s3)ccc12 |r,THB:12:11:10.4.5:7.8|
Show InChI InChI=1S/C25H25N3O3S/c1-15(29)26-17-10-18-6-7-19(11-17)28(18)13-16-14-30-23-12-20(8-9-21(16)23)31-25-27-22-4-2-3-5-24(22)32-25/h2-5,8-9,12,14,17-19H,6-7,10-11,13H2,1H3,(H,26,29)/t17-,18+,19-
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n/an/a 7.30n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425157
PNG
(CHEMBL2313272)
Show SMILES CC(=O)N1CC2CC1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
Show InChI InChI=1S/C22H20N4O3S/c1-13(27)26-11-15-7-16(26)10-25(15)9-14-12-28-19-8-17(4-5-18(14)19)29-22-24-21-20(30-22)3-2-6-23-21/h2-6,8,12,15-16H,7,9-11H2,1H3
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n/an/a 7.30n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425147
PNG
(CHEMBL2313567)
Show SMILES OC(=O)C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Show InChI InChI=1S/C21H19N3O4S/c25-20(26)13-5-8-24(9-6-13)11-14-12-27-17-10-15(3-4-16(14)17)28-21-23-19-18(29-21)2-1-7-22-19/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,25,26)
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n/an/a 8.30n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24220
PNG
(1-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl...)
Show SMILES O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
Show InChI InChI=1S/C24H27N3O3S/c28-23-6-3-13-27(23)18-11-14-26(15-12-18)16-17-29-19-7-9-20(10-8-19)30-24-25-21-4-1-2-5-22(21)31-24/h1-2,4-5,7-10,18H,3,6,11-17H2
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n/an/a 9.70n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Mus musculus)
BDBM50425166
PNG
(CHEMBL2313573)
Show SMILES CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12 |r,THB:12:11:10.4.5:7.8|
Show InChI InChI=1S/C24H24N4O3S/c1-14(29)26-16-9-17-4-5-18(10-16)28(17)12-15-13-30-21-11-19(6-7-20(15)21)31-24-27-23-22(32-24)3-2-8-25-23/h2-3,6-8,11,13,16-18H,4-5,9-10,12H2,1H3,(H,26,29)/t16-,17+,18-
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n/an/a 9.80n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calc...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425148
PNG
(CHEMBL2313566)
Show SMILES OC(=O)C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
Show InChI InChI=1S/C22H20N2O4S/c25-21(26)14-7-9-24(10-8-14)12-15-13-27-19-11-16(5-6-17(15)19)28-22-23-18-3-1-2-4-20(18)29-22/h1-6,11,13-14H,7-10,12H2,(H,25,26)
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n/an/a 14n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Mus musculus)
BDBM50425170
PNG
(CHEMBL2313569)
Show SMILES CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Show InChI InChI=1S/C22H22N4O3S/c1-14(27)24-16-6-9-26(10-7-16)12-15-13-28-19-11-17(4-5-18(15)19)29-22-25-21-20(30-22)3-2-8-23-21/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,24,27)
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n/an/a 17n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calc...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Mus musculus)
BDBM50425148
PNG
(CHEMBL2313566)
Show SMILES OC(=O)C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
Show InChI InChI=1S/C22H20N2O4S/c25-21(26)14-7-9-24(10-8-14)12-15-13-27-19-11-16(5-6-17(15)19)28-22-23-18-3-1-2-4-20(18)29-22/h1-6,11,13-14H,7-10,12H2,(H,25,26)
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n/an/a 19n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calc...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Mus musculus)
BDBM50425168
PNG
(CHEMBL2313571)
Show SMILES O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Show InChI InChI=1S/C24H24N4O3S/c29-22-4-2-10-28(22)17-7-11-27(12-8-17)14-16-15-30-20-13-18(5-6-19(16)20)31-24-26-23-21(32-24)3-1-9-25-23/h1,3,5-6,9,13,15,17H,2,4,7-8,10-12,14H2
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n/an/a 21n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calc...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Mus musculus)
BDBM50425164
PNG
(CHEMBL2313265)
Show SMILES CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12 |r|
Show InChI InChI=1S/C22H20N4O3S/c1-13(27)26-11-15-7-16(26)10-25(15)9-14-12-28-19-8-17(4-5-18(14)19)29-22-24-21-20(30-22)3-2-6-23-21/h2-6,8,12,15-16H,7,9-11H2,1H3/t15-,16-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calc...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Mus musculus)
BDBM50425151
PNG
(CHEMBL2313563)
Show SMILES C(N1CCCCC1)c1coc2cc(Oc3nc4ncccc4s3)ccc12
Show InChI InChI=1S/C20H19N3O2S/c1-2-9-23(10-3-1)12-14-13-24-17-11-15(6-7-16(14)17)25-20-22-19-18(26-20)5-4-8-21-19/h4-8,11,13H,1-3,9-10,12H2
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n/an/a 21n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calc...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Mus musculus)
BDBM50425157
PNG
(CHEMBL2313272)
Show SMILES CC(=O)N1CC2CC1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
Show InChI InChI=1S/C22H20N4O3S/c1-13(27)26-11-15-7-16(26)10-25(15)9-14-12-28-19-8-17(4-5-18(14)19)29-22-24-21-20(30-22)3-2-6-23-21/h2-6,8,12,15-16H,7,9-11H2,1H3
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n/an/a 21n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ionophore-stimulated LTB4 production incubated for 15 mins prior to calc...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425149
PNG
(CHEMBL2313565)
Show SMILES C(N1CCOCC1)c1coc2cc(Oc3nc4ncccc4s3)ccc12
Show InChI InChI=1S/C19H17N3O3S/c1-2-17-18(20-5-1)21-19(26-17)25-14-3-4-15-13(12-24-16(15)10-14)11-22-6-8-23-9-7-22/h1-5,10,12H,6-9,11H2
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n/an/a 25n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425171
PNG
(CHEMBL2313568)
Show SMILES CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
Show InChI InChI=1S/C23H23N3O3S/c1-15(27)24-17-8-10-26(11-9-17)13-16-14-28-21-12-18(6-7-19(16)21)29-23-25-20-4-2-3-5-22(20)30-23/h2-7,12,14,17H,8-11,13H2,1H3,(H,24,27)
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n/an/a 26n/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
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