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Compile Data Set for Download or QSAR

Found 205 hits with Last Name = 'choi' and Initial = 'sr'   
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))
BDBM50154364
PNG
((6R,10bS)-6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2ccccc12
Show InChI InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1
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0.00900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50119550
PNG
(5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...)
Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N
Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3
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0.0500n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.0900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
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
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301022
PNG
((+)-9-fluoropropyl-dihydrotetrabenazine | CHEMBL57...)
Show SMILES COc1cc2[C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CCc2cc1OCCCF |r|
Show InChI InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1
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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]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50154366
PNG
(CHEMBL183470 | [2-(2-Dimethylaminomethyl-phenoxy)-...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INO2/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.120n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
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))
BDBM50154365
PNG
(2-(2-((dimethylamino)methyl)phenoxy)-5-iodoaniline...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2O/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.370n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
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
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301021
PNG
((+)-dihydrotetrabenzaine | CHEMBL576222)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
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1.03n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50091095
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...)
Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
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1.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110788
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
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1.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50119548
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-fluorom...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(CF)cc1N
Show InChI InChI=1S/C16H19FN2S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,10-11,18H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
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 noradrenaline transporter


(Homo sapiens (Human))
BDBM22417
PNG
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)
Show SMILES CNCCC(Oc1ccccc1OC)c1ccccc1
Show InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50073437
PNG
(CHEMBL113382 | [5-Chloro-2-(2-dimethylaminomethyl-...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1CO
Show InChI InChI=1S/C16H18ClNOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of 5-HT reuptake (SERT) in rat brain synaptosomes.


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50119549
PNG
(2-(5-Amino-4-chloro-2-nitro-phenylsulfanyl)-N,N-di...)
Show SMILES CN(C)C(=O)c1ccccc1Sc1cc(N)c(Cl)cc1[N+]([O-])=O
Show InChI InChI=1S/C15H14ClN3O3S/c1-18(2)15(20)9-5-3-4-6-13(9)23-14-8-11(17)10(16)7-12(14)19(21)22/h3-8H,17H2,1-2H3
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2.39n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50119551
PNG
(CHEMBL142517 | [2-(4-Chloro-5-fluoro-2-nitro-pheny...)
Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+]([O-])=O
Show InChI InChI=1S/C15H14ClFN2O2S/c1-18(2)9-10-5-3-4-6-14(10)22-15-8-12(17)11(16)7-13(15)19(20)21/h3-8H,9H2,1-2H3
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4.16n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
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
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344439
PNG
(CHEMBL1780005 | rac-(2R)-9,10-dimethoxy-3-(2-methy...)
Show SMILES COc1cc2CCN3CC(CC(C)=C)[C@H](O)CC3c2cc1OC |r|
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,14,16-17,21H,1,5-7,10-11H2,2-4H3/t14?,16?,17-/m1/s1
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5.98n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
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))
BDBM50154364
PNG
((6R,10bS)-6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2ccccc12
Show InChI InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1
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11.3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
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 noradrenaline transporter


(Homo sapiens (Human))
BDBM50154367
PNG
(2-(2-Dimethylaminomethyl-benzyl)-5-iodo-phenylamin...)
Show SMILES CN(C)Cc1ccccc1Cc1ccc(I)cc1N
Show InChI InChI=1S/C16H19IN2/c1-19(2)11-14-6-4-3-5-12(14)9-13-7-8-15(17)10-16(13)18/h3-8,10H,9,11,18H2,1-2H3
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17n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
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))
BDBM50154366
PNG
(CHEMBL183470 | [2-(2-Dimethylaminomethyl-phenoxy)-...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INO2/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344443
PNG
(CHEMBL1780009 | rac-(2R)-9-(3-fluoropropoxy)-10-me...)
Show SMILES COc1cc2C3C[C@@H](O)C(CN3CCc2cc1OCCCF)\C=C\C |r|
Show InChI InChI=1S/C20H28FNO3/c1-3-5-15-13-22-8-6-14-10-20(25-9-4-7-21)19(24-2)11-16(14)17(22)12-18(15)23/h3,5,10-11,15,17-18,23H,4,6-9,12-13H2,1-2H3/b5-3+/t15?,17?,18-/m1/s1
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22.4n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [18F](+)-FP-DTBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50344440
PNG
(CHEMBL1780006 | rac-(2R)-3-(cyclobutylmethyl)-9,10...)
Show SMILES COc1cc2CCN3CC(CC4CCC4)[C@H](O)CC3c2cc1OC |r|
Show InChI InChI=1S/C20H29NO3/c1-23-19-9-14-6-7-21-12-15(8-13-4-3-5-13)18(22)11-17(21)16(14)10-20(19)24-2/h9-10,13,15,17-18,22H,3-8,11-12H2,1-2H3/t15?,17?,18-/m1/s1
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26.9n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
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 serotonin transporter


(Homo sapiens (Human))
BDBM50154367
PNG
(2-(2-Dimethylaminomethyl-benzyl)-5-iodo-phenylamin...)
Show SMILES CN(C)Cc1ccccc1Cc1ccc(I)cc1N
Show InChI InChI=1S/C16H19IN2/c1-19(2)11-14-6-4-3-5-12(14)9-13-7-8-15(17)10-16(13)18/h3-8,10H,9,11,18H2,1-2H3
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48.6n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells


J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073437
PNG
(CHEMBL113382 | [5-Chloro-2-(2-dimethylaminomethyl-...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1CO
Show InChI InChI=1S/C16H18ClNOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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55n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Selectivity of the compound for norepinephrine transporter


J Med Chem 45: 4716-23 (2002)


BindingDB Entry DOI: 10.7270/Q23N22RJ
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
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