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16 similar compounds to monomer 30853

Compile data set for download or QSAR
Wt: 178.2
BDBM50241050
Purchase
Wt: 206.2
BDBM50332578
Purchase
Wt: 234.3
BDBM50332579
Wt: 232.2
BDBM50332580
Wt: 261.3
BDBM50332581
Wt: 192.2
BDBM50332582
Purchase
Wt: 192.2
BDBM50332574
Wt: 206.2
BDBM50332575
Wt: 220.2
BDBM50332576
Wt: 234.3
BDBM50332577
Wt: 222.2
BDBM50432577
Wt: 178.2
BDBM50432582
Purchase
Wt: 177.2
BDBM50432590
Purchase
Wt: 192.2
BDBM50025197
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Wt: 206.2
BDBM50025213
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 39 hits for monomerid = 50241050,50332578,50332579,50332580,50332581,50332582,50332574,50332575,50332576,50332577,50432577,50432582,50432590,50025197,50025213   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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


(Rattus norvegicus (rat))
BDBM50241050
PNG
(2-(6-fluoro-1H-indol-3-yl)ethanamine | 6-fluorotry...)
Show SMILES NCCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 4.40n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50025197
PNG
(CHEMBL96816)
Show SMILES CC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3
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n/an/an/an/a 14n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50025213
PNG
(CHEMBL3330648)
Show SMILES CCC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-10(14)5-8-7-15-12-4-3-9(13)6-11(8)12/h3-4,6-7,10,15H,2,5,14H2,1H3
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n/an/an/an/a 37n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50241050
PNG
(2-(6-fluoro-1H-indol-3-yl)ethanamine | 6-fluorotry...)
Show SMILES NCCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 1.58E+3n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50025197
PNG
(CHEMBL96816)
Show SMILES CC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3
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n/an/an/an/a 78n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50025213
PNG
(CHEMBL3330648)
Show SMILES CCC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-10(14)5-8-7-15-12-4-3-9(13)6-11(8)12/h3-4,6-7,10,15H,2,5,14H2,1H3
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n/an/an/an/a 5.33E+3n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50241050
PNG
(2-(6-fluoro-1H-indol-3-yl)ethanamine | 6-fluorotry...)
Show SMILES NCCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 106n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50241050
PNG
(2-(6-fluoro-1H-indol-3-yl)ethanamine | 6-fluorotry...)
Show SMILES NCCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2
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n/an/an/an/a 4.60n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50025197
PNG
(CHEMBL96816)
Show SMILES CC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3
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n/an/an/an/a 8.5n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50025213
PNG
(CHEMBL3330648)
Show SMILES CCC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-10(14)5-8-7-15-12-4-3-9(13)6-11(8)12/h3-4,6-7,10,15H,2,5,14H2,1H3
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n/an/an/an/a 246n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50241050
PNG
(2-(6-fluoro-1H-indol-3-yl)ethanamine | 6-fluorotry...)
Show SMILES NCCc1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C10H11FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2
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n/an/an/a 6.90E+6n/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


Eur J Med Chem 43: 1330-5 (2008)


Article DOI: 10.1016/j.ejmech.2007.07.019
BindingDB Entry DOI: 10.7270/Q2SB45JZ
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332574
PNG
(2-(5-fluoro-1H-indol-3-yl)-N-methylethanamine | CH...)
Show SMILES CNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-13-5-4-8-7-14-11-3-2-9(12)6-10(8)11/h2-3,6-7,13-14H,4-5H2,1H3
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n/an/a 200n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332575
PNG
(CHEMBL1630726 | N-ethyl-2-(5-fluoro-1H-indol-3-yl)...)
Show SMILES CCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-14-6-5-9-8-15-12-4-3-10(13)7-11(9)12/h3-4,7-8,14-15H,2,5-6H2,1H3
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n/an/a 300n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332576
PNG
(CHEMBL1630727 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c1-2-6-15-7-5-10-9-16-13-4-3-11(14)8-12(10)13/h3-4,8-9,15-16H,2,5-7H2,1H3
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n/an/a 800n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332577
PNG
(CHEMBL1630728 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H19FN2/c1-2-3-7-16-8-6-11-10-17-14-5-4-12(15)9-13(11)14/h4-5,9-10,16-17H,2-3,6-8H2,1H3
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n/an/a 1.03E+3n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332578
PNG
(2-(5-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine ...)
Show SMILES CN(C)CCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
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n/an/a 90n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332579
PNG
(CHEMBL1630730 | N,N-diethyl-2-(5-fluoro-1H-indol-3...)
Show SMILES CCN(CC)CCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-6-5-12(15)9-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
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n/an/a 160n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332580
PNG
(5-fluoro-3-(2-(pyrrolidin-1-yl)ethyl)-1H-indole | ...)
Show SMILES Fc1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C14H17FN2/c15-12-3-4-14-13(9-12)11(10-16-14)5-8-17-6-1-2-7-17/h3-4,9-10,16H,1-2,5-8H2
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n/an/a 40n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332581
PNG
(5-fluoro-3-(2-(4-methylpiperazin-1-yl)ethyl)-1H-in...)
Show SMILES CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C15H20FN3/c1-18-6-8-19(9-7-18)5-4-12-11-17-15-3-2-13(16)10-14(12)15/h2-3,10-11,17H,4-9H2,1H3
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n/an/a 200n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332582
PNG
(3-(5-fluoro-1H-indol-3-yl)propan-1-amine | CHEMBL1...)
Show SMILES NCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13/h3-4,6-7,14H,1-2,5,13H2
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n/an/a 50n/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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50332574
PNG
(2-(5-fluoro-1H-indol-3-yl)-N-methylethanamine | CH...)
Show SMILES CNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-13-5-4-8-7-14-11-3-2-9(12)6-10(8)11/h2-3,6-7,13-14H,4-5H2,1H3
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n/an/a 650n/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 (MPO)


(Homo sapiens (Human))
BDBM50332575
PNG
(CHEMBL1630726 | N-ethyl-2-(5-fluoro-1H-indol-3-yl)...)
Show SMILES CCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-14-6-5-9-8-15-12-4-3-10(13)7-11(9)12/h3-4,7-8,14-15H,2,5-6H2,1H3
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n/an/a 850n/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 (MPO)


(Homo sapiens (Human))
BDBM50332576
PNG
(CHEMBL1630727 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c1-2-6-15-7-5-10-9-16-13-4-3-11(14)8-12(10)13/h3-4,8-9,15-16H,2,5-7H2,1H3
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n/an/a 460n/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 (MPO)


(Homo sapiens (Human))
BDBM50332577
PNG
(CHEMBL1630728 | N-(2-(5-fluoro-1H-indol-3-yl)ethyl...)
Show SMILES CCCCNCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H19FN2/c1-2-3-7-16-8-6-11-10-17-14-5-4-12(15)9-13(11)14/h4-5,9-10,16-17H,2-3,6-8H2,1H3
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n/an/a 250n/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 (MPO)


(Homo sapiens (Human))
BDBM50332578
PNG
(2-(5-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine ...)
Show SMILES CN(C)CCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
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n/an/a 580n/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 (MPO)


(Homo sapiens (Human))
BDBM50332579
PNG
(CHEMBL1630730 | N,N-diethyl-2-(5-fluoro-1H-indol-3...)
Show SMILES CCN(CC)CCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C14H19FN2/c1-3-17(4-2)8-7-11-10-16-14-6-5-12(15)9-13(11)14/h5-6,9-10,16H,3-4,7-8H2,1-2H3
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n/an/a 510n/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 (MPO)


(Homo sapiens (Human))
BDBM50332580
PNG
(5-fluoro-3-(2-(pyrrolidin-1-yl)ethyl)-1H-indole | ...)
Show SMILES Fc1ccc2[nH]cc(CCN3CCCC3)c2c1
Show InChI InChI=1S/C14H17FN2/c15-12-3-4-14-13(9-12)11(10-16-14)5-8-17-6-1-2-7-17/h3-4,9-10,16H,1-2,5-8H2
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n/an/a 1.03E+3n/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 (MPO)


(Homo sapiens (Human))
BDBM50332581
PNG
(5-fluoro-3-(2-(4-methylpiperazin-1-yl)ethyl)-1H-in...)
Show SMILES CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C15H20FN3/c1-18-6-8-19(9-7-18)5-4-12-11-17-15-3-2-13(16)10-14(12)15/h2-3,10-11,17H,4-9H2,1H3
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n/an/a 650n/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 (MPO)


(Homo sapiens (Human))
BDBM50332582
PNG
(3-(5-fluoro-1H-indol-3-yl)propan-1-amine | CHEMBL1...)
Show SMILES NCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13/h3-4,6-7,14H,1-2,5,13H2
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n/an/a 650n/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 (MPO)


(Homo sapiens (Human))
BDBM50432590
PNG
(CHEMBL2347174)
Show SMILES CCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H12FN/c1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h4-7,13H,2-3H2,1H3
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n/an/a>100n/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))
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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n/an/a 31n/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))
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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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))
BDBM50432590
PNG
(CHEMBL2347174)
Show SMILES CCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H12FN/c1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h4-7,13H,2-3H2,1H3
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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))
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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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))
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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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
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50025197
PNG
(CHEMBL96816)
Show SMILES CC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50025213
PNG
(CHEMBL3330648)
Show SMILES CCC(N)Cc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c1-2-10(14)5-8-7-15-12-4-3-9(13)6-11(8)12/h3-4,6-7,10,15H,2,5,14H2,1H3
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n/an/an/an/a 150n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay


Bioorg Med Chem Lett 24: 4754-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.062
BindingDB Entry DOI: 10.7270/Q2416ZNK
More data for this
Ligand-Target Pair