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Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'alard' and Initial = 'ic'   
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 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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50n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3]5-HT uptake


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50206364
PNG
(CHEMBL3933129)
Show SMILES Oc1ccccc1CNCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C18H19FN2O/c19-15-7-8-17-16(10-15)13(12-21-17)5-3-9-20-11-14-4-1-2-6-18(14)22/h1-2,4,6-8,10,12,20-22H,3,5,9,11H2
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800n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3]5-HT uptake


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50206372
PNG
(CHEMBL3920217)
Show SMILES Oc1ccccc1CCCNCc1ccccc1O
Show InChI InChI=1S/C16H19NO2/c18-15-9-3-1-6-13(15)8-5-11-17-12-14-7-2-4-10-16(14)19/h1-4,6-7,9-10,17-19H,5,8,11-12H2
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1.10E+4n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3]5-HT uptake


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50206360
PNG
(CHEMBL3960919)
Show SMILES Oc1ccccc1CCCNCc1ccccc1F
Show InChI InChI=1S/C16H18FNO/c17-15-9-3-1-7-14(15)12-18-11-5-8-13-6-2-4-10-16(13)19/h1-4,6-7,9-10,18-19H,5,8,11-12H2
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1.40E+4n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3]5-HT uptake


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(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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n/an/a 13n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206364
PNG
(CHEMBL3933129)
Show SMILES Oc1ccccc1CNCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C18H19FN2O/c19-15-7-8-17-16(10-15)13(12-21-17)5-3-9-20-11-14-4-1-2-6-18(14)22/h1-2,4,6-8,10,12,20-22H,3,5,9,11H2
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n/an/a 54n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206365
PNG
(CHEMBL3929246)
Show SMILES Oc1ccccc1CNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C17H17FN2O/c18-14-5-6-16-15(9-14)12(11-20-16)7-8-19-10-13-3-1-2-4-17(13)21/h1-6,9,11,19-21H,7-8,10H2
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n/an/a 85n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206360
PNG
(CHEMBL3960919)
Show SMILES Oc1ccccc1CCCNCc1ccccc1F
Show InChI InChI=1S/C16H18FNO/c17-15-9-3-1-7-14(15)12-18-11-5-8-13-6-2-4-10-16(13)19/h1-4,6-7,9-10,18-19H,5,8,11-12H2
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n/an/a 270n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206372
PNG
(CHEMBL3920217)
Show SMILES Oc1ccccc1CCCNCc1ccccc1O
Show InChI InChI=1S/C16H19NO2/c18-15-9-3-1-6-13(15)8-5-11-17-12-14-7-2-4-10-16(14)19/h1-4,6-7,9-10,17-19H,5,8,11-12H2
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n/an/a 350n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206367
PNG
(CHEMBL3892909)
Show SMILES Oc1ccccc1CCCNCc1ccccc1
Show InChI InChI=1S/C16H19NO/c18-16-11-5-4-9-15(16)10-6-12-17-13-14-7-2-1-3-8-14/h1-5,7-9,11,17-18H,6,10,12-13H2
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n/an/a 360n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206374
PNG
(CHEMBL3910108)
Show SMILES Oc1ccccc1CNCCCc1ccccc1F
Show InChI InChI=1S/C16H18FNO/c17-15-9-3-1-6-13(15)8-5-11-18-12-14-7-2-4-10-16(14)19/h1-4,6-7,9-10,18-19H,5,8,11-12H2
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n/an/a 370n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206380
PNG
(CHEMBL3899797)
Show SMILES Oc1ccccc1CCCNCc1cccc(F)c1
Show InChI InChI=1S/C16H18FNO/c17-15-8-3-5-13(11-15)12-18-10-4-7-14-6-1-2-9-16(14)19/h1-3,5-6,8-9,11,18-19H,4,7,10,12H2
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n/an/a 370n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206366
PNG
(CHEMBL3980103)
Show SMILES Oc1ccccc1CCCNCc1ccc(F)cc1
Show InChI InChI=1S/C16H18FNO/c17-15-9-7-13(8-10-15)12-18-11-3-5-14-4-1-2-6-16(14)19/h1-2,4,6-10,18-19H,3,5,11-12H2
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n/an/a 490n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50396414
PNG
(CHEMBL1370773)
Show SMILES Oc1ccccc1CN1CCCN(Cc2ccccc2O)C1
Show InChI InChI=1S/C18H22N2O2/c21-17-8-3-1-6-15(17)12-19-10-5-11-20(14-19)13-16-7-2-4-9-18(16)22/h1-4,6-9,21-22H,5,10-14H2
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n/an/a 500n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206368
PNG
(CHEMBL3919858)
Show SMILES Oc1ccccc1CCNCc1ccccc1O
Show InChI InChI=1S/C15H17NO2/c17-14-7-3-1-5-12(14)9-10-16-11-13-6-2-4-8-15(13)18/h1-8,16-18H,9-11H2
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n/an/a 650n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206373
PNG
(CHEMBL3890813)
Show SMILES Oc1ccccc1CCNCc1cccc(F)c1
Show InChI InChI=1S/C15H16FNO/c16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)18/h1-7,10,17-18H,8-9,11H2
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n/an/a 660n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206379
PNG
(CHEMBL3980225)
Show SMILES Oc1ccccc1CNCCc1ccccc1F
Show InChI InChI=1S/C15H16FNO/c16-14-7-3-1-5-12(14)9-10-17-11-13-6-2-4-8-15(13)18/h1-8,17-18H,9-11H2
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n/an/a 670n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206369
PNG
(CHEMBL3925807)
Show SMILES Oc1ccccc1CNCCc1ccccc1
Show InChI InChI=1S/C15H17NO/c17-15-9-5-4-8-14(15)12-16-11-10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2
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n/an/a 700n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206381
PNG
(CHEMBL3981926)
Show SMILES Oc1ccccc1CCNCc1ccccc1F
Show InChI InChI=1S/C15H16FNO/c16-14-7-3-1-6-13(14)11-17-10-9-12-5-2-4-8-15(12)18/h1-8,17-18H,9-11H2
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n/an/a 700n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206362
PNG
(CHEMBL3972038)
Show SMILES Oc1ccccc1CCNCc1ccc(F)cc1
Show InChI InChI=1S/C15H16FNO/c16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)18/h1-8,17-18H,9-11H2
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n/an/a 1.16E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206361
PNG
(CHEMBL3953437)
Show SMILES Oc1ccccc1CNCCCc1ccccc1
Show InChI InChI=1S/C16H19NO/c18-16-11-5-4-10-15(16)13-17-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,17-18H,6,9,12-13H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206375
PNG
(CHEMBL3956919)
Show SMILES Oc1ccccc1CN1CCN(Cc2ccccc2O)CC1
Show InChI InChI=1S/C18H22N2O2/c21-17-7-3-1-5-15(17)13-19-9-11-20(12-10-19)14-16-6-2-4-8-18(16)22/h1-8,21-22H,9-14H2
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n/an/a 1.40E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206383
PNG
(CHEMBL3947640)
Show SMILES COc1ccccc1CCNCc1ccccc1O
Show InChI InChI=1S/C16H19NO2/c1-19-16-9-5-3-6-13(16)10-11-17-12-14-7-2-4-8-15(14)18/h2-9,17-18H,10-12H2,1H3
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n/an/a 1.85E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206378
PNG
(CHEMBL3938850)
Show SMILES COc1ccccc1CCCNCc1ccccc1O
Show InChI InChI=1S/C17H21NO2/c1-20-17-11-5-3-7-14(17)9-6-12-18-13-15-8-2-4-10-16(15)19/h2-5,7-8,10-11,18-19H,6,9,12-13H2,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206382
PNG
(CHEMBL3901888)
Show SMILES Oc1ccccc1CCNCc1ccccc1
Show InChI InChI=1S/C15H17NO/c17-15-9-5-4-8-14(15)10-11-16-12-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206363
PNG
(CHEMBL3138959)
Show SMILES Oc1ccccc1CN1CCCCC1
Show InChI InChI=1S/C12H17NO/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h2-3,6-7,14H,1,4-5,8-10H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206370
PNG
(CHEMBL3938741)
Show SMILES Oc1ccccc1CC1CCCNC1
Show InChI InChI=1S/C12H17NO/c14-12-6-2-1-5-11(12)8-10-4-3-7-13-9-10/h1-2,5-6,10,13-14H,3-4,7-9H2
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206371
PNG
(CHEMBL3943673)
Show SMILES Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C18H20F2N2/c19-17-5-1-15(2-6-17)13-21-9-11-22(12-10-21)14-16-3-7-18(20)8-4-16/h1-8H,9-14H2
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206377
PNG
(CHEMBL3904692)
Show SMILES Fc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1
Show InChI InChI=1S/C18H20F2N2/c19-17-5-1-3-15(11-17)13-21-7-9-22(10-8-21)14-16-4-2-6-18(20)12-16/h1-6,11-12H,7-10,13-14H2
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50206376
PNG
(CHEMBL3932693)
Show SMILES Fc1ccccc1CN1CCN(Cc2ccccc2F)CC1
Show InChI InChI=1S/C18H20F2N2/c19-17-7-3-1-5-15(17)13-21-9-11-22(12-10-21)14-16-6-2-4-8-18(16)20/h1-8H,9-14H2
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50125096
PNG
(1,4-Dibenzyl-piperazine | 1,4-Dibenzyl-piperazine,...)
Show SMILES C(N1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method


Eur J Med Chem 123: 746-762 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.053
BindingDB Entry DOI: 10.7270/Q2FQ9ZMZ
More data for this
Ligand-Target Pair