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Compile Data Set for Download or QSAR

Found 141 hits with Last Name = 'pero' and Initial = 'je'   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50169690
PNG
(CHEMBL3806137)
Show SMILES [H][C@@]12CC[C@@]([H])(CN1C(=O)c1ccon1)N(C2)c1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1 |r|
Show InChI InChI=1/C22H28N6O3/c1-22(2,3)13-28-17-7-8-18(23-19(17)25(4)21(28)30)26-11-15-6-5-14(26)12-27(15)20(29)16-9-10-31-24-16/h7-10,14-15H,5-6,11-13H2,1-4H3/t14-,15-/s2
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540n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes


ACS Med Chem Lett 7: 312-7 (2016)


BindingDB Entry DOI: 10.7270/Q2W95C3K
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 channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50240267
PNG
(CHEMBL2325014)
PDB

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n/an/a 11n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50242510
PNG
(CHEMBL4095146)
PDB

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n/an/a 11n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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)
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242509
PNG
(CHEMBL4068937)
PDB

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n/an/a 21n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
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
Sodium channel alpha subunits; brain (Types I, II, III)


(Homo sapiens (Human))
BDBM50242509
PNG
(CHEMBL4068937)
PDB

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n/an/a 29n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50242509
PNG
(CHEMBL4068937)
PDB

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n/an/a 30n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242509
PNG
(CHEMBL4068937)
PDB

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n/an/a 31n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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 channel alpha subunit


(Homo sapiens (Human))
BDBM50242510
PNG
(CHEMBL4095146)
PDB

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n/an/a 39n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242508
PNG
(CHEMBL4084948)
PDB

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n/an/a 74n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50242509
PNG
(CHEMBL4068937)
PDB

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n/an/a 82n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242504
PNG
(CHEMBL4090017)
PDB

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n/an/a 134n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242506
PNG
(CHEMBL4077789)
PDB

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n/an/a 150n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242507
PNG
(CHEMBL4102898)
PDB

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n/an/a 190n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242502
PNG
(CHEMBL4082170)
PDB

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n/an/a 486n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242505
PNG
(CHEMBL4102052)
PDB

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n/an/a 535n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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 560n/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
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242501
PNG
(CHEMBL4060266)
PDB

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n/an/a 815n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242511
PNG
(CHEMBL4071639)
PDB

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Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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)
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 channel protein type IX alpha subunit


(Rattus norvegicus)
BDBM50242509
PNG
(CHEMBL4068937)
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n/an/a 2.37E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242503
PNG
(CHEMBL4098657)
PDB

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n/an/a 3.03E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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 channel alpha subunit


(Homo sapiens (Human))
BDBM50240267
PNG
(CHEMBL2325014)
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50242501
PNG
(CHEMBL4060266)
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50242511
PNG
(CHEMBL4071639)
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50242502
PNG
(CHEMBL4082170)
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
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))
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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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))
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)
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222989
PNG
(US9315518, 25-5)
Show SMILES CN1c2nc(ccc2N(CC2CC2(F)F)S1(=O)=O)C1CCCNC1
Show InChI InChI=1/C15H20F2N4O2S/c1-20-14-13(5-4-12(19-14)10-3-2-6-18-8-10)21(24(20,22)23)9-11-7-15(11,16)17/h4-5,10-11,18H,2-3,6-9H2,1H3
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n/an/an/an/a 359n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222990
PNG
(US9315518, 34-3)
Show SMILES CC1C(C1C(C)(C)O)c1ccc2N(CC3CC3(F)F)S(=O)(=O)N(C)c2n1
Show InChI InChI=1/C17H23F2N3O3S/c1-9-13(14(9)16(2,3)23)11-5-6-12-15(20-11)21(4)26(24,25)22(12)8-10-7-17(10,18)19/h5-6,9-10,13-14,23H,7-8H2,1-4H3
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n/an/an/an/a 14.4n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM222991
PNG
(US9315518, 38-5)
Show SMILES Cn1cnc(c1)C(=O)NCCCCc1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1
Show InChI InChI=1S/C21H30N6O2/c1-21(2,3)13-27-17-10-9-15(24-18(17)26(5)20(27)29)8-6-7-11-22-19(28)16-12-25(4)14-23-16/h9-10,12,14H,6-8,11,13H2,1-5H3,(H,22,28)
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n/an/an/an/a 1.18E+3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the present invention may be tested in a fluorescence laser imaging plate reader (FLIPR) based assay. This assay is a common functio...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM222972
PNG
(US9315518, 2-7 | US9315518, 5-2)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)C1=CC2CCC1CN2C(=O)c1ccon1 |t:18|
Show InChI InChI=1/C23H27N5O3/c1-23(2,3)13-28-19-8-7-17(24-20(19)26(4)22(28)30)16-11-15-6-5-14(16)12-27(15)21(29)18-9-10-31-25-18/h7-11,14-15H,5-6,12-13H2,1-4H3
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n/an/an/an/a 9.08n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor memb...


US Patent US9315518 (2016)


BindingDB Entry DOI: 10.7270/Q2G44P5C
More data for this
Ligand-Target Pair
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