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Compile Data Set for Download or QSAR

Found 228 hits with Last Name = 'rousseau' and Initial = 'a'   
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140279
PNG
(CHEMBL3754252)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-15(2)27(16(3)4)23(28)29-19-12-8-11-18(13-19)21-14-20(25-22(24)26-21)17-9-6-5-7-10-17/h5-16H,1-4H3,(H2,24,25,26)
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0.175n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140285
PNG
(CHEMBL3752439)
Show SMILES CCN(CC)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
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0.468n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140307
PNG
(CHEMBL3754358)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
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0.835n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432574
PNG
(CHEMBL2347169)
Show SMILES NCCSCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2S/c14-11-3-4-13-12(8-11)10(9-16-13)2-1-6-17-7-5-15/h3-4,8-9,16H,1-2,5-7,15H2
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0.900n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140277
PNG
(CHEMBL3752923)
Show SMILES CN(C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N4O2/c1-28(19-12-6-3-7-13-19)24(29)30-20-14-8-11-18(15-20)22-16-21(26-23(25)27-22)17-9-4-2-5-10-17/h2-16H,1H3,(H2,25,26,27)
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1.10n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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1.20n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140314
PNG
(CHEMBL3753390)
Show SMILES CN1CCN(CC1)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
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1.60n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140314
PNG
(CHEMBL3753390)
Show SMILES CN1CCN(CC1)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in rat striatal membrane


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140342
PNG
(CHEMBL3753339)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O2/c23-21-24-19(16-8-3-1-4-9-16)15-20(25-21)17-10-7-11-18(14-17)28-22(27)26-12-5-2-6-13-26/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25)
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2n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140286
PNG
(CHEMBL3751996)
Show SMILES CN(C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O2/c1-23(2)19(24)25-15-10-6-9-14(11-15)17-12-16(21-18(20)22-17)13-7-4-3-5-8-13/h3-12H,1-2H3,(H2,20,21,22)
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2.10n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432575
PNG
(CHEMBL2347168)
Show SMILES NCCSCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2S/c13-10-1-2-12-11(7-10)9(8-15-12)3-5-16-6-4-14/h1-2,7-8,15H,3-6,14H2
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2.30n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140312
PNG
(CHEMBL3754167)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCOCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
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2.70n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140312
PNG
(CHEMBL3754167)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCOCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
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3.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432580
PNG
(CHEMBL2347032)
Show SMILES NCCCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C12H15FN2/c13-11-6-3-5-10-9(4-1-2-7-14)8-15-12(10)11/h3,5-6,8,15H,1-2,4,7,14H2
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8n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140342
PNG
(CHEMBL3753339)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O2/c23-21-24-19(16-8-3-1-4-9-16)15-20(25-21)17-10-7-11-18(14-17)28-22(27)26-12-5-2-6-13-26/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H2,23,24,25)
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8.90n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432577
PNG
(CHEMBL2347166)
Show SMILES OCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2O/c13-10-1-2-12-11(7-10)9(8-15-12)3-4-14-5-6-16/h1-2,7-8,14-16H,3-6H2
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10n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50140343
PNG
(CHEMBL3754574)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)-c1ccccc1
Show InChI InChI=1S/C29H22N4O2/c30-28-31-26(21-11-4-1-5-12-21)20-27(32-28)22-13-10-18-25(19-22)35-29(34)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20H,(H2,30,31,32)
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11n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140279
PNG
(CHEMBL3754252)
Show SMILES CC(C)N(C(C)C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-15(2)27(16(3)4)23(28)29-19-12-8-11-18(13-19)21-14-20(25-22(24)26-21)17-9-6-5-7-10-17/h5-16H,1-4H3,(H2,24,25,26)
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12n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432570
PNG
(CHEMBL2347175)
Show SMILES CCN(CCCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1S/C14H19FN2O2S/c1-3-17(20(2,18)19)8-4-5-11-10-16-14-7-6-12(15)9-13(11)14/h6-7,9-10,16H,3-5,8H2,1-2H3
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12n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432567
PNG
(CHEMBL2347178)
Show SMILES NCC(N)CCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H16FN3/c13-9-2-4-12-11(5-9)8(7-16-12)1-3-10(15)6-14/h2,4-5,7,10,16H,1,3,6,14-15H2
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12n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432569
PNG
(CHEMBL2347176)
Show SMILES ONCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2O/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-14-15/h3-4,6-7,13-15H,1-2,5H2
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20n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140285
PNG
(CHEMBL3752439)
Show SMILES CCN(CC)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
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23n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432581
PNG
(CHEMBL2347030)
Show SMILES NCCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C11H13FN2/c12-10-5-1-4-9-8(3-2-6-13)7-14-11(9)10/h1,4-5,7,14H,2-3,6,13H2
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24n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432573
PNG
(CHEMBL2347170)
Show SMILES NCCSCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C12H15FN2S/c13-11-3-1-2-10-9(8-15-12(10)11)4-6-16-7-5-14/h1-3,8,15H,4-7,14H2
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24n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140307
PNG
(CHEMBL3754358)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N2CCCC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
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25n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432582
PNG
(CHEMBL205229)
Show SMILES NCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C10H11FN2/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9/h1-3,6,13H,4-5,12H2
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29n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432579
PNG
(CHEMBL2347034)
Show SMILES Fc1ccc2[nH]cc(CCCN3CCN(CC3)c3ccccc3)c2c1
Show InChI InChI=1S/C21H24FN3/c22-18-8-9-21-20(15-18)17(16-23-21)5-4-10-24-11-13-25(14-12-24)19-6-2-1-3-7-19/h1-3,6-9,15-16,23H,4-5,10-14H2
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36n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140277
PNG
(CHEMBL3752923)
Show SMILES CN(C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N4O2/c1-28(19-12-6-3-7-13-19)24(29)30-20-14-8-11-18(15-20)22-16-21(26-23(25)27-22)17-9-4-2-5-10-17/h2-16H,1H3,(H2,25,26,27)
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40n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140286
PNG
(CHEMBL3751996)
Show SMILES CN(C)C(=O)Oc1cccc(c1)-c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O2/c1-23(2)19(24)25-15-10-6-9-14(11-15)17-12-16(21-18(20)22-17)13-7-4-3-5-8-13/h3-12H,1-2H3,(H2,20,21,22)
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52n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432578
PNG
(CHEMBL2347165)
Show SMILES Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1
Show InChI InChI=1S/C18H19FN2/c19-16-8-9-18-17(11-16)15(13-21-18)7-4-10-20-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,20-21H,4,7,10,12H2
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53n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432576
PNG
(CHEMBL2347167)
Show SMILES OCCNCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2O/c14-11-3-4-13-12(8-11)10(9-16-13)2-1-5-15-6-7-17/h3-4,8-9,15-17H,1-2,5-7H2
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62n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432571
PNG
(CHEMBL2346670)
Show SMILES CCN(CCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1S/C13H17FN2O2S/c1-3-16(19(2,17)18)7-6-10-9-15-13-5-4-11(14)8-12(10)13/h4-5,8-9,15H,3,6-7H2,1-2H3
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174n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432566
PNG
(CHEMBL2347179)
Show SMILES Fc1ccc2[nH]cc(CCCC#N)c2c1
Show InChI InChI=1S/C12H11FN2/c13-10-4-5-12-11(7-10)9(8-15-12)3-1-2-6-14/h4-5,7-8,15H,1-3H2
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184n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432568
PNG
(CHEMBL2347177)
Show SMILES Fc1ccc2[nH]cc(CCCSC#N)c2c1
Show InChI InChI=1S/C12H11FN2S/c13-10-3-4-12-11(6-10)9(7-15-12)2-1-5-16-8-14/h3-4,6-7,15H,1-2,5H2
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212n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50140343
PNG
(CHEMBL3754574)
Show SMILES Nc1nc(cc(n1)-c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)-c1ccccc1
Show InChI InChI=1S/C29H22N4O2/c30-28-31-26(21-11-4-1-5-12-21)20-27(32-28)22-13-10-18-25(19-22)35-29(34)33(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20H,(H2,30,31,32)
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451n/an/an/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting


Bioorg Med Chem Lett 26: 734-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.004
BindingDB Entry DOI: 10.7270/Q2SX6G21
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432572
PNG
(CHEMBL2347171)
Show SMILES NCCSCCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C13H17FN2S/c14-12-5-1-4-11-10(9-16-13(11)12)3-2-7-17-8-6-15/h1,4-5,9,16H,2-3,6-8,15H2
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539n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432565
PNG
(CHEMBL2347181)
Show SMILES NC(=O)CCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H13FN2O/c13-9-4-5-11-10(6-9)8(7-15-11)2-1-3-12(14)16/h4-7,15H,1-3H2,(H2,14,16)
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631n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432573
PNG
(CHEMBL2347170)
Show SMILES NCCSCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C12H15FN2S/c13-11-3-1-2-10-9(8-15-12(10)11)4-6-16-7-5-14/h1-3,8,15H,4-7,14H2
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n/an/a 3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432575
PNG
(CHEMBL2347168)
Show SMILES NCCSCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2S/c13-10-1-2-12-11(7-10)9(8-15-12)3-5-16-6-4-14/h1-2,7-8,15H,3-6,14H2
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n/an/a 4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332590
PNG
(5-(5-fluoro-1H-indol-3-yl)pentan-1-amine | CHEMBL1...)
Show SMILES NCCCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c14-11-5-6-13-12(8-11)10(9-16-13)4-2-1-3-7-15/h5-6,8-9,16H,1-4,7,15H2
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n/an/a 5n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50332590
PNG
(5-(5-fluoro-1H-indol-3-yl)pentan-1-amine | CHEMBL1...)
Show SMILES NCCCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c14-11-5-6-13-12(8-11)10(9-16-13)4-2-1-3-7-15/h5-6,8-9,16H,1-4,7,15H2
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n/an/a 5n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432568
PNG
(CHEMBL2347177)
Show SMILES Fc1ccc2[nH]cc(CCCSC#N)c2c1
Show InChI InChI=1S/C12H11FN2S/c13-10-3-4-12-11(6-10)9(7-15-12)2-1-5-16-8-14/h3-4,6-7,15H,1-2,5H2
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n/an/a 5n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238843
PNG
(CHEMBL4068067)
Show SMILES ONC(=O)c1c[nH]c(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)nc1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
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n/an/a 5n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432573
PNG
(CHEMBL2347170)
Show SMILES NCCSCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C12H15FN2S/c13-11-3-1-2-10-9(8-15-12(10)11)4-6-16-7-5-14/h1-3,8,15H,4-7,14H2
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n/an/a 6n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432580
PNG
(CHEMBL2347032)
Show SMILES NCCCCc1c[nH]c2c(F)cccc12
Show InChI InChI=1S/C12H15FN2/c13-11-6-3-5-10-9(4-1-2-7-14)8-15-12(10)11/h3,5-6,8,15H,1-2,4,7,14H2
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n/an/a 6n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50332589
PNG
(4-(5-fluoro-1H-indol-3-yl)butan-1-amine | CHEMBL16...)
Show SMILES NCCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c13-10-4-5-12-11(7-10)9(8-15-12)3-1-2-6-14/h4-5,7-8,15H,1-3,6,14H2
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n/an/a 8n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50432575
PNG
(CHEMBL2347168)
Show SMILES NCCSCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2S/c13-10-1-2-12-11(7-10)9(8-15-12)3-5-16-6-4-14/h1-2,7-8,15H,3-6,14H2
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n/an/a 8n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332590
PNG
(5-(5-fluoro-1H-indol-3-yl)pentan-1-amine | CHEMBL1...)
Show SMILES NCCCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c14-11-5-6-13-12(8-11)10(9-16-13)4-2-1-3-7-15/h5-6,8-9,16H,1-4,7,15H2
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n/an/a 8n/an/an/an/an/an/a



Universite£? Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method


J Med Chem 53: 8747-59 (2010)


Article DOI: 10.1021/jm1009988
BindingDB Entry DOI: 10.7270/Q24T6JNJ
More data for this
Ligand-Target Pair
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