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PubMed code 22546675

Compile data set for download or QSAR
Found 24 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
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50156055
PNG
(2-(Diphenyl-methanesulfinyl)-acetamide | 2-(benzhy...)
Show SMILES NC(=O)CS(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50303916
PNG
(9H-fluoren-9-ol | CHEMBL571548)
Show SMILES OC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
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n/an/a 9.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50156055
PNG
(2-(Diphenyl-methanesulfinyl)-acetamide | 2-(benzhy...)
Show SMILES NC(=O)CS(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
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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 CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383626
PNG
(CHEMBL2029655)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C20H20N2O3S/c21-20(24)17-10-5-11-22(17)18(23)12-26(25)19-15-8-3-1-6-13(15)14-7-2-4-9-16(14)19/h1-4,6-9,17,19H,5,10-12H2,(H2,21,24)/t17-,26?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383623
PNG
(CHEMBL2029652)
Show SMILES CC(=O)N1CCN(CC1)C(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C21H22N2O3S/c1-15(24)22-10-12-23(13-11-22)20(25)14-27(26)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,21H,10-14H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383619
PNG
(CHEMBL2029645)
Show SMILES NC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C15H13NO2S/c16-14(17)9-19(18)15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8,15H,9H2,(H2,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383624
PNG
(CHEMBL2029653)
Show SMILES NC(=O)CNC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C17H16N2O3S/c18-15(20)9-19-16(21)10-23(22)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-8,17H,9-10H2,(H2,18,20)(H,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383625
PNG
(CHEMBL2029654)
Show SMILES NC(=O)[C@H](CO)NC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C18H18N2O4S/c19-18(23)15(9-21)20-16(22)10-25(24)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-8,15,17,21H,9-10H2,(H2,19,23)(H,20,22)/t15-,25?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383624
PNG
(CHEMBL2029653)
Show SMILES NC(=O)CNC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C17H16N2O3S/c18-15(20)9-19-16(21)10-23(22)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-8,17H,9-10H2,(H2,18,20)(H,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383622
PNG
(CHEMBL2029651)
Show SMILES O=C(CS(=O)C1c2ccccc2-c2ccccc12)N1CCNCC1
Show InChI InChI=1S/C19H20N2O2S/c22-18(21-11-9-20-10-12-21)13-24(23)19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,19-20H,9-13H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383627
PNG
(CHEMBL2029646)
Show SMILES CC1(c2ccccc2-c2ccccc12)S(=O)CC(N)=O
Show InChI InChI=1S/C16H15NO2S/c1-16(20(19)10-15(17)18)13-8-4-2-6-11(13)12-7-3-5-9-14(12)16/h2-9H,10H2,1H3,(H2,17,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383625
PNG
(CHEMBL2029654)
Show SMILES NC(=O)[C@H](CO)NC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C18H18N2O4S/c19-18(23)15(9-21)20-16(22)10-25(24)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-8,15,17,21H,9-10H2,(H2,19,23)(H,20,22)/t15-,25?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383619
PNG
(CHEMBL2029645)
Show SMILES NC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C15H13NO2S/c16-14(17)9-19(18)15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8,15H,9H2,(H2,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383622
PNG
(CHEMBL2029651)
Show SMILES O=C(CS(=O)C1c2ccccc2-c2ccccc12)N1CCNCC1
Show InChI InChI=1S/C19H20N2O2S/c22-18(21-11-9-20-10-12-21)13-24(23)19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,19-20H,9-13H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383626
PNG
(CHEMBL2029655)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C20H20N2O3S/c21-20(24)17-10-5-11-22(17)18(23)12-26(25)19-15-8-3-1-6-13(15)14-7-2-4-9-16(14)19/h1-4,6-9,17,19H,5,10-12H2,(H2,21,24)/t17-,26?/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383623
PNG
(CHEMBL2029652)
Show SMILES CC(=O)N1CCN(CC1)C(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C21H22N2O3S/c1-15(24)22-10-12-23(13-11-22)20(25)14-27(26)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,21H,10-14H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383617
PNG
(CHEMBL2029647)
Show SMILES CNC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C16H15NO2S/c1-17-15(18)10-20(19)16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16/h2-9,16H,10H2,1H3,(H,17,18)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383618
PNG
(CHEMBL2029351)
Show SMILES C[C@H](NC(=O)CS(=O)C1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C18H18N2O3S/c1-11(18(19)22)20-16(21)10-24(23)17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2-9,11,17H,10H2,1H3,(H2,19,22)(H,20,21)/t11-,24?/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383621
PNG
(CHEMBL2029649)
Show SMILES CCN(CC)C(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C19H21NO2S/c1-3-20(4-2)18(21)13-23(22)19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19/h5-12,19H,3-4,13H2,1-2H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383628
PNG
(CHEMBL2029650)
Show SMILES O=C(CS(=O)C1c2ccccc2-c2ccccc12)N1CCOCC1
Show InChI InChI=1S/C19H19NO3S/c21-18(20-9-11-23-12-10-20)13-24(22)19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,19H,9-13H2
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383618
PNG
(CHEMBL2029351)
Show SMILES C[C@H](NC(=O)CS(=O)C1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C18H18N2O3S/c1-11(18(19)22)20-16(21)10-24(23)17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2-9,11,17H,10H2,1H3,(H2,19,22)(H,20,21)/t11-,24?/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50383620
PNG
(CHEMBL2029648)
Show SMILES OCCNC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C17H17NO3S/c19-10-9-18-16(20)11-22(21)17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17,19H,9-11H2,(H,18,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383620
PNG
(CHEMBL2029648)
Show SMILES OCCNC(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C17H17NO3S/c19-10-9-18-16(20)11-22(21)17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17,19H,9-11H2,(H,18,20)
PDB
MMDB

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n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50383621
PNG
(CHEMBL2029649)
Show SMILES CCN(CC)C(=O)CS(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C19H21NO2S/c1-3-20(4-2)18(21)13-23(22)19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19/h5-12,19H,3-4,13H2,1-2H3
PDB
MMDB

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3751-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.031
BindingDB Entry DOI: 10.7270/Q2N29XZB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%