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PubMed code 22341942

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 400n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat DAT

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 400n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat DAT

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 600n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat DAT-mediated uptake

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 600n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat DAT-mediated uptake

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat NET-mediated uptake

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat NET-mediated uptake

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 3A5


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.39E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 3A5


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.39E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.39E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.39E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.74E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.74E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.77E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 1.77E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 2.33E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a 2.33E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human microsome

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat SERT-mediated uptake

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50365396
PNG
(CHEMBL1956397)
Show SMILES NC(=O)CS(=O)Cc1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2S/c16-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-20(19)10-15(17)18/h1-8H,9-10H2,(H2,17,18)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat SERT-mediated uptake

Bioorg Med Chem Lett 22: 2315-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.064
BindingDB Entry DOI: 10.7270/Q2N87B8N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%