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Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50021849   
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))
BDBM50228440
PNG
(5-chloro-2-(2-((dimethylamino)methyl)-4-(2-fluoroe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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0.0300n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228439
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroet...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C17H20BrFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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0.0500n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228444
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H20F2N2OS/c1-21(2)11-12-9-14(22-8-7-18)4-6-16(12)23-17-5-3-13(19)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228435
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(3-fluoropr...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H22BrFN2OS/c1-22(2)12-13-10-15(23-9-3-8-20)5-7-17(13)24-18-6-4-14(19)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228438
PNG
(3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
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0.210n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228437
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
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0.25n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228436
PNG
(2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)ph...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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0.950n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228443
PNG
(2-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H22N2O2S/c1-19(2)12-13-11-14(21-10-9-20)7-8-16(13)22-17-6-4-3-5-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228441
PNG
(2-(4-(2-amino-4-fluoro-phenylthio)-3-((dimethylami...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H21FN2O2S/c1-20(2)11-12-9-14(22-8-7-21)4-6-16(12)23-17-5-3-13(18)10-15(17)19/h3-6,9-10,21H,7-8,11,19H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228445
PNG
(3-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C18H24N2O2S/c1-20(2)13-14-12-15(22-11-5-10-21)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,21H,5,10-11,13,19H2,1-2H3
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1.30n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228433
PNG
(2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)ph...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
Show InChI InChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3
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1.40n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228434
PNG
(2-(2-((dimethylamino)methyl)-4-(methoxy)phenylthio...)
Show SMILES COc1ccc(Sc2ccccc2N)c(CN(C)C)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(19-3)8-9-15(12)20-16-7-5-4-6-14(16)17/h4-10H,11,17H2,1-3H3
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5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228445
PNG
(3-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C18H24N2O2S/c1-20(2)13-14-12-15(22-11-5-10-21)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,21H,5,10-11,13,19H2,1-2H3
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7n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228437
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
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7.5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228443
PNG
(2-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H22N2O2S/c1-19(2)12-13-11-14(21-10-9-20)7-8-16(13)22-17-6-4-3-5-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
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11n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228433
PNG
(2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)ph...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
Show InChI InChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3
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12n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228434
PNG
(2-(2-((dimethylamino)methyl)-4-(methoxy)phenylthio...)
Show SMILES COc1ccc(Sc2ccccc2N)c(CN(C)C)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(19-3)8-9-15(12)20-16-7-5-4-6-14(16)17/h4-10H,11,17H2,1-3H3
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14n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228442
PNG
(4-(2-aminophenylthio)-3-((dimethylamino)methyl)phe...)
Show SMILES CN(C)Cc1cc(O)ccc1Sc1ccccc1N
Show InChI InChI=1S/C15H18N2OS/c1-17(2)10-11-9-12(18)7-8-14(11)19-15-6-4-3-5-13(15)16/h3-9,18H,10,16H2,1-2H3
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17n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228442
PNG
(4-(2-aminophenylthio)-3-((dimethylamino)methyl)phe...)
Show SMILES CN(C)Cc1cc(O)ccc1Sc1ccccc1N
Show InChI InChI=1S/C15H18N2OS/c1-17(2)10-11-9-12(18)7-8-14(11)19-15-6-4-3-5-13(15)16/h3-9,18H,10,16H2,1-2H3
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33n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228444
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H20F2N2OS/c1-21(2)11-12-9-14(22-8-7-18)4-6-16(12)23-17-5-3-13(19)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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37n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228441
PNG
(2-(4-(2-amino-4-fluoro-phenylthio)-3-((dimethylami...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H21FN2O2S/c1-20(2)11-12-9-14(22-8-7-21)4-6-16(12)23-17-5-3-13(18)10-15(17)19/h3-6,9-10,21H,7-8,11,19H2,1-2H3
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56n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228436
PNG
(2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)ph...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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95n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228440
PNG
(5-chloro-2-(2-((dimethylamino)methyl)-4-(2-fluoroe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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97n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228439
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroet...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C17H20BrFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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114n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228438
PNG
(3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
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279n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228433
PNG
(2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)ph...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
Show InChI InChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3
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299n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228437
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
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340n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228443
PNG
(2-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C17H22N2O2S/c1-19(2)12-13-11-14(21-10-9-20)7-8-16(13)22-17-6-4-3-5-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
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351n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228445
PNG
(3-(4-(2-aminophenylthio)-3-((dimethylamino)methyl)...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
Show InChI InChI=1S/C18H24N2O2S/c1-20(2)13-14-12-15(22-11-5-10-21)8-9-17(14)23-18-7-4-3-6-16(18)19/h3-4,6-9,12,21H,5,10-11,13,19H2,1-2H3
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443n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228434
PNG
(2-(2-((dimethylamino)methyl)-4-(methoxy)phenylthio...)
Show SMILES COc1ccc(Sc2ccccc2N)c(CN(C)C)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(19-3)8-9-15(12)20-16-7-5-4-6-14(16)17/h4-10H,11,17H2,1-3H3
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576n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228442
PNG
(4-(2-aminophenylthio)-3-((dimethylamino)methyl)phe...)
Show SMILES CN(C)Cc1cc(O)ccc1Sc1ccccc1N
Show InChI InChI=1S/C15H18N2OS/c1-17(2)10-11-9-12(18)7-8-14(11)19-15-6-4-3-5-13(15)16/h3-9,18H,10,16H2,1-2H3
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659n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228440
PNG
(5-chloro-2-(2-((dimethylamino)methyl)-4-(2-fluoroe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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847n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228435
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(3-fluoropr...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H22BrFN2OS/c1-22(2)12-13-10-15(23-9-3-8-20)5-7-17(13)24-18-6-4-14(19)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228441
PNG
(2-(4-(2-amino-4-fluoro-phenylthio)-3-((dimethylami...)
Show SMILES CN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H21FN2O2S/c1-20(2)11-12-9-14(22-8-7-21)4-6-16(12)23-17-5-3-13(18)10-15(17)19/h3-6,9-10,21H,7-8,11,19H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228438
PNG
(3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228435
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(3-fluoropr...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H22BrFN2OS/c1-22(2)12-13-10-15(23-9-3-8-20)5-7-17(13)24-18-6-4-14(19)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228444
PNG
(2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phe...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C17H20F2N2OS/c1-21(2)11-12-9-14(22-8-7-18)4-6-16(12)23-17-5-3-13(19)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228439
PNG
(5-bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroet...)
Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C17H20BrFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50228436
PNG
(2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)ph...)
Show SMILES CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
Show InChI InChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair