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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'velagaleti' and Initial = 'r'   
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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334215
PNG
((+/-)-threo-3-Iodomethylphenidate | CHEMBL1641691)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1cccc(I)c1 |r|
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13-/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50327148
PNG
((R)-methyl 2-(4-iodophenyl)-2-((R)-piperidin-2-yl)...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(I)cc1 |r|
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1
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14n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50062915
PNG
(CHEMBL827 | METHYLPHENIDATE | methyl (2R)-phenyl[(...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
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25n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334214
PNG
((+/-)-threo-N-(p-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-9-17(22)10-8-16)19-4-2-3-13-26(19)14-15-5-11-18(12-6-15)24-25-23/h5-12,19-20H,2-4,13-14H2,1H3/t19-,20-/m1/s1
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363n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334212
PNG
((+/-)-threo-N-(o-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-9-11-17(22)12-10-15)19-8-4-5-13-26(19)14-16-6-2-3-7-18(16)24-25-23/h2-3,6-7,9-12,19-20H,4-5,8,13-14H2,1H3/t19-,20-/m1/s1
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517n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334211
PNG
((+/-)-threo-N-(p-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1cccc(I)c1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-5-4-6-17(22)13-16)19-7-2-3-12-26(19)14-15-8-10-18(11-9-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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658n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334209
PNG
((+/-)-threo-N-(o-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1cccc(I)c1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-8-6-9-17(22)13-15)19-11-4-5-12-26(19)14-16-7-2-3-10-18(16)24-25-23/h2-3,6-10,13,19-20H,4-5,11-12,14H2,1H3/t19-,20-/m1/s1
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1.11E+3n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334210
PNG
((+/-)-threo-N-(m-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1cccc(I)c1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-5-8-17(22)13-16)19-10-2-3-11-26(19)14-15-6-4-9-18(12-15)24-25-23/h4-9,12-13,19-20H,2-3,10-11,14H2,1H3/t19-,20-/m1/s1
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2.06E+3n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334213
PNG
((+/-)-threo-N-(m-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-8-10-17(22)11-9-16)19-7-2-3-12-26(19)14-15-5-4-6-18(13-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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2.75E+3n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0490n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182422
PNG
(CHEMBL3818650)
Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182421
PNG
(CHEMBL3817896)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H29N3O3S/c1-15-6-4-5-7-19(15)20-12-21(22(10-16(20)2)29-9-8-24)26-23-25-17(14-30-23)11-18(13-27)28-3/h4-7,10,12,14,18,27H,8-9,11,13,24H2,1-3H3,(H,25,26)
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n/an/a 2.40n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182420
PNG
(CHEMBL3819600)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OC)-c2ccccc2C)n1
Show InChI InChI=1/C22H26N2O3S/c1-14-7-5-6-8-18(14)19-11-20(21(27-4)9-15(19)2)24-22-23-16(13-28-22)10-17(12-25)26-3/h5-9,11,13,17,25H,10,12H2,1-4H3,(H,23,24)
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n/an/a 3.60n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182419
PNG
(CHEMBL3819444)
Show SMILES COC(CO)Cc1csc(Nc2ccc(C)c(c2)-c2ccccc2C)n1
Show InChI InChI=1/C21H24N2O2S/c1-14-6-4-5-7-19(14)20-11-16(9-8-15(20)2)22-21-23-17(13-26-21)10-18(12-24)25-3/h4-9,11,13,18,24H,10,12H2,1-3H3,(H,22,23)
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n/an/a 9.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50327148
PNG
((R)-methyl 2-(4-iodophenyl)-2-((R)-piperidin-2-yl)...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(I)cc1 |r|
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334215
PNG
((+/-)-threo-3-Iodomethylphenidate | CHEMBL1641691)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1cccc(I)c1 |r|
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182422
PNG
(CHEMBL3818650)
Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)
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n/an/a 18n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182421
PNG
(CHEMBL3817896)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H29N3O3S/c1-15-6-4-5-7-19(15)20-12-21(22(10-16(20)2)29-9-8-24)26-23-25-17(14-30-23)11-18(13-27)28-3/h4-7,10,12,14,18,27H,8-9,11,13,24H2,1-3H3,(H,25,26)
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n/an/a 28n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50062915
PNG
(CHEMBL827 | METHYLPHENIDATE | methyl (2R)-phenyl[(...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
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n/an/a 156n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182428
PNG
(CHEMBL3819632)
Show SMILES Cc1ccc(cc1-c1ccccc1Cl)C(=O)N1CC=CC1 |c:20|
Show InChI InChI=1S/C18H16ClNO/c1-13-8-9-14(18(21)20-10-4-5-11-20)12-16(13)15-6-2-3-7-17(15)19/h2-9,12H,10-11H2,1H3
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n/an/a 180n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182429
PNG
(CHEMBL3818759)
Show SMILES Cc1ccccc1-c1cc(ccc1C)C(=O)N1CC=CC1 |c:20|
Show InChI InChI=1S/C19H19NO/c1-14-7-3-4-8-17(14)18-13-16(10-9-15(18)2)19(21)20-11-5-6-12-20/h3-10,13H,11-12H2,1-2H3
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n/an/a 230n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182423
PNG
(CHEMBL3819367)
Show SMILES Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C
Show InChI InChI=1S/C20H22N2OS/c1-14-6-3-4-8-18(14)19-12-16(10-9-15(19)2)21-20-22-17(13-24-20)7-5-11-23/h3-4,6,8-10,12-13,23H,5,7,11H2,1-2H3,(H,21,22)
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n/an/a 230n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182420
PNG
(CHEMBL3819600)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OC)-c2ccccc2C)n1
Show InChI InChI=1/C22H26N2O3S/c1-14-7-5-6-8-18(14)19-11-20(21(27-4)9-15(19)2)24-22-23-16(13-28-22)10-17(12-25)26-3/h5-9,11,13,17,25H,10,12H2,1-4H3,(H,23,24)
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n/an/a 320n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182419
PNG
(CHEMBL3819444)
Show SMILES COC(CO)Cc1csc(Nc2ccc(C)c(c2)-c2ccccc2C)n1
Show InChI InChI=1/C21H24N2O2S/c1-14-6-4-5-7-19(14)20-11-16(9-8-15(20)2)22-21-23-17(13-26-21)10-18(12-24)25-3/h4-9,11,13,18,24H,10,12H2,1-3H3,(H,22,23)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334212
PNG
((+/-)-threo-N-(o-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-9-11-17(22)12-10-15)19-8-4-5-13-26(19)14-16-6-2-3-7-18(16)24-25-23/h2-3,6-7,9-12,19-20H,4-5,8,13-14H2,1H3/t19-,20-/m1/s1
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n/an/a 1.23E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182432
PNG
(CHEMBL3818591)
Show SMILES Cc1ccccc1-c1cc(Nc2nccs2)ccc1C
Show InChI InChI=1S/C17H16N2S/c1-12-5-3-4-6-15(12)16-11-14(8-7-13(16)2)19-17-18-9-10-20-17/h3-11H,1-2H3,(H,18,19)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334211
PNG
((+/-)-threo-N-(p-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1cccc(I)c1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-5-4-6-17(22)13-16)19-7-2-3-12-26(19)14-15-8-10-18(11-9-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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n/an/a 1.83E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182431
PNG
(CHEMBL3819446)
Show SMILES Cc1ccccc1-c1cc(ccc1C)C(=O)c1nccs1
Show InChI InChI=1S/C18H15NOS/c1-12-5-3-4-6-15(12)16-11-14(8-7-13(16)2)17(20)18-19-9-10-21-18/h3-11H,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334209
PNG
((+/-)-threo-N-(o-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1cccc(I)c1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-8-6-9-17(22)13-15)19-11-4-5-12-26(19)14-16-7-2-3-10-18(16)24-25-23/h2-3,6-10,13,19-20H,4-5,11-12,14H2,1H3/t19-,20-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334214
PNG
((+/-)-threo-N-(p-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-9-17(22)10-8-16)19-4-2-3-13-26(19)14-15-5-11-18(12-6-15)24-25-23/h5-12,19-20H,2-4,13-14H2,1H3/t19-,20-/m1/s1
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n/an/a 2.76E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334210
PNG
((+/-)-threo-N-(m-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1cccc(I)c1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-5-8-17(22)13-16)19-10-2-3-11-26(19)14-15-6-4-9-18(12-15)24-25-23/h4-9,12-13,19-20H,2-3,10-11,14H2,1H3/t19-,20-/m1/s1
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n/an/a 4.63E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182423
PNG
(CHEMBL3819367)
Show SMILES Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C
Show InChI InChI=1S/C20H22N2OS/c1-14-6-3-4-8-18(14)19-12-16(10-9-15(19)2)21-20-22-17(13-24-20)7-5-11-23/h3-4,6,8-10,12-13,23H,5,7,11H2,1-2H3,(H,21,22)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50334213
PNG
((+/-)-threo-N-(m-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-8-10-17(22)11-9-16)19-7-2-3-12-26(19)14-15-5-4-6-18(13-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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n/an/a 7.97E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182430
PNG
(CHEMBL3819099)
Show SMILES Cc1ccccc1-c1cc(ccc1C)C(=O)N1CCCC1
Show InChI InChI=1S/C19H21NO/c1-14-7-3-4-8-17(14)18-13-16(10-9-15(18)2)19(21)20-11-5-6-12-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182425
PNG
(CHEMBL3819345)
Show SMILES Cc1ccc(N)cc1-c1ccccc1Cl
Show InChI InChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182425
PNG
(CHEMBL3819345)
Show SMILES Cc1ccc(N)cc1-c1ccccc1Cl
Show InChI InChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182424
PNG
(CHEMBL3818090)
Show SMILES Fc1cccc(c1)C(=O)N1CC=CC1 |c:12|
Show InChI InChI=1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h1-5,8H,6-7H2
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n/an/a 5.00E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182426
PNG
(CHEMBL3819543)
Show SMILES CC(C)COc1cc(=O)n(C)c(=O)n1C
Show InChI InChI=1S/C10H16N2O3/c1-7(2)6-15-9-5-8(13)11(3)10(14)12(9)4/h5,7H,6H2,1-4H3
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n/an/a 1.00E+6n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182427
PNG
(CHEMBL3181806)
Show SMILES CC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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n/an/an/a 3.40E+6n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged Lp-PLA2 (47 to 429 residues) (unknown origin) expressed in sf21 insect cells by ITC assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182424
PNG
(CHEMBL3818090)
Show SMILES Fc1cccc(c1)C(=O)N1CC=CC1 |c:12|
Show InChI InChI=1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h1-5,8H,6-7H2
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n/an/an/a 9.80E+5n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged Lp-PLA2 (47 to 429 residues) (unknown origin) expressed in sf21 insect cells by ITC assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)