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Compile Data Set for Download or QSAR

Found 8 hits of ic50 for monomerid = 50207463   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a 175n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a 600n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H] GR-65630 from recombinant human 5-HT3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to human Cav1.2 by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a 2.08E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
Show InChI InChI=1S/C17H16F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,17H,7,20H2,1-2H3,(H,21,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair