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Compile Data Set for Download or QSAR

Found 87 hits Enz. Inhib. hit(s) with all data for entry = 50035839   
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


(MOUSE)
BDBM50014237
PNG
(6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccc(cc1)C1CN2CCC[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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0.390n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014245
PNG
(6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]iso...)
Show SMILES [H][C@]12CCCN1C[C@@]([H])(c1ccccc1)c1ccccc21 |r|
Show InChI InChI=1S/C18H19N/c1-2-7-14(8-3-1)17-13-19-12-6-11-18(19)16-10-5-4-9-15(16)17/h1-5,7-10,17-18H,6,11-13H2/t17?,18-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50021879
PNG
(6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...)
Show SMILES Clc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1
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0.680n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014237
PNG
(6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccc(cc1)C1CN2CCC[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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0.680n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014232
PNG
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)
Show SMILES C#Cc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2
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0.940n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50021879
PNG
(6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...)
Show SMILES Clc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1
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0.990n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014232
PNG
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)
Show SMILES C#Cc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2
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1n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014233
PNG
(6-(2-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...)
Show SMILES Clc1ccccc1C1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-17-9-4-3-7-14(17)16-12-20-11-5-10-18(20)15-8-2-1-6-13(15)16/h1-4,6-9,16,18H,5,10-12H2/t16?,18-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50021879
PNG
(6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...)
Show SMILES Clc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014237
PNG
(6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccc(cc1)C1CN2CCC[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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1.80n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014244
PNG
(10-Methyl-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2c(C)cccc12
Show InChI InChI=1S/C20H23NS/c1-14-5-3-6-17-18(15-8-10-16(22-2)11-9-15)13-21-12-4-7-19(21)20(14)17/h3,5-6,8-11,18-19H,4,7,12-13H2,1-2H3
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2.40n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014232
PNG
(6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)
Show SMILES C#Cc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C20H19N/c1-2-15-9-11-16(12-10-15)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h1,3-4,6-7,9-12,19-20H,5,8,13-14H2
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2.60n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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2.90n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014234
PNG
(9-Chloro-6-(4-chloro-phenyl)-1,2,3,5,6,10b-hexahyd...)
Show SMILES Clc1ccc(cc1)C1CN2CCCC2c2cc(Cl)ccc12
Show InChI InChI=1S/C18H17Cl2N/c19-13-5-3-12(4-6-13)17-11-21-9-1-2-18(21)16-10-14(20)7-8-15(16)17/h3-8,10,17-18H,1-2,9,11H2
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2.90n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014237
PNG
(6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccc(cc1)C1CN2CCC[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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2.90n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014226
PNG
(10-Chloro-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)C1CN2CCC[C@@H]2c2c(Cl)cccc12
Show InChI InChI=1S/C19H20ClNS/c1-22-14-9-7-13(8-10-14)16-12-21-11-3-6-18(21)19-15(16)4-2-5-17(19)20/h2,4-5,7-10,16,18H,3,6,11-12H2,1H3/t16?,18-/m1/s1
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3n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014236
PNG
(6-(4-Ethylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro...)
Show SMILES CCSc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C20H23NS/c1-2-22-16-11-9-15(10-12-16)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h3-4,6-7,9-12,19-20H,2,5,8,13-14H2,1H3
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3n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014234
PNG
(9-Chloro-6-(4-chloro-phenyl)-1,2,3,5,6,10b-hexahyd...)
Show SMILES Clc1ccc(cc1)C1CN2CCCC2c2cc(Cl)ccc12
Show InChI InChI=1S/C18H17Cl2N/c19-13-5-3-12(4-6-13)17-11-21-9-1-2-18(21)16-10-14(20)7-8-15(16)17/h3-8,10,17-18H,1-2,9,11H2
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3.20n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014242
PNG
(6-(2-Methoxy-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)
Show SMILES COc1ccccc1C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H21NO/c1-21-19-11-5-4-9-16(19)17-13-20-12-6-10-18(20)15-8-3-2-7-14(15)17/h2-5,7-9,11,17-18H,6,10,12-13H2,1H3
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3.20n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014234
PNG
(9-Chloro-6-(4-chloro-phenyl)-1,2,3,5,6,10b-hexahyd...)
Show SMILES Clc1ccc(cc1)C1CN2CCCC2c2cc(Cl)ccc12
Show InChI InChI=1S/C18H17Cl2N/c19-13-5-3-12(4-6-13)17-11-21-9-1-2-18(21)16-10-14(20)7-8-15(16)17/h3-8,10,17-18H,1-2,9,11H2
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3.20n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014242
PNG
(6-(2-Methoxy-phenyl)-1,2,3,5,6,10b-hexahydro-pyrro...)
Show SMILES COc1ccccc1C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H21NO/c1-21-19-11-5-4-9-16(19)17-13-20-12-6-10-18(20)15-8-3-2-7-14(15)17/h2-5,7-9,11,17-18H,6,10,12-13H2,1H3
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3.30n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014228
PNG
(10-Bromo-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10b...)
Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2c(Br)cccc12
Show InChI InChI=1S/C19H20BrNS/c1-22-14-9-7-13(8-10-14)16-12-21-11-3-6-18(21)19-15(16)4-2-5-17(19)20/h2,4-5,7-10,16,18H,3,6,11-12H2,1H3
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4.10n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014240
PNG
(6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccccc1C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H21NS/c1-21-19-11-5-4-9-16(19)17-13-20-12-6-10-18(20)15-8-3-2-7-14(15)17/h2-5,7-9,11,17-18H,6,10,12-13H2,1H3
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4.5n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014241
PNG
(6-(4-Trifluoromethyl-phenyl)-1,2,3,5,6,10b-hexahyd...)
Show SMILES FC(F)(F)c1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H18F3N/c20-19(21,22)14-9-7-13(8-10-14)17-12-23-11-3-6-18(23)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2
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4.80n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014236
PNG
(6-(4-Ethylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro...)
Show SMILES CCSc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C20H23NS/c1-2-22-16-11-9-15(10-12-16)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19/h3-4,6-7,9-12,19-20H,2,5,8,13-14H2,1H3
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6n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014239
PNG
(4-(1,2,3,5,6,10b-Hexahydro-pyrrolo[2,1-a]isoquinol...)
Show SMILES N#Cc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H18N2/c20-12-14-7-9-15(10-8-14)18-13-21-11-3-6-19(21)17-5-2-1-4-16(17)18/h1-2,4-5,7-10,18-19H,3,6,11,13H2
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7.90n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014231
PNG
(6-(2,4-Dichloro-phenyl)-1,2,3,5,6,10b-hexahydro-py...)
Show SMILES Clc1ccc(C2CN3CCCC3c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C18H17Cl2N/c19-12-7-8-14(17(20)10-12)16-11-21-9-3-6-18(21)15-5-2-1-4-13(15)16/h1-2,4-5,7-8,10,16,18H,3,6,9,11H2
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8.10n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014224
PNG
(8-Chloro-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10b...)
Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2ccc(Cl)cc12
Show InChI InChI=1S/C19H20ClNS/c1-22-15-7-4-13(5-8-15)18-12-21-10-2-3-19(21)16-9-6-14(20)11-17(16)18/h4-9,11,18-19H,2-3,10,12H2,1H3
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8.60n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014247
PNG
((3R,4S)-3-(4-Methoxy-phenoxymethyl)-1-methyl-4-phe...)
Show SMILES COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1
Show InChI InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20-/m1/s1
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9.10n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014233
PNG
(6-(2-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...)
Show SMILES Clc1ccccc1C1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-17-9-4-3-7-14(17)16-12-20-11-5-10-18(20)15-8-2-1-6-13(15)16/h1-4,6-9,16,18H,5,10-12H2/t16?,18-/m1/s1
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9.70n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014241
PNG
(6-(4-Trifluoromethyl-phenyl)-1,2,3,5,6,10b-hexahyd...)
Show SMILES FC(F)(F)c1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H18F3N/c20-19(21,22)14-9-7-13(8-10-14)17-12-23-11-3-6-18(23)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2
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11n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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11n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014245
PNG
(6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]iso...)
Show SMILES [H][C@]12CCCN1C[C@@]([H])(c1ccccc1)c1ccccc21 |r|
Show InChI InChI=1S/C18H19N/c1-2-7-14(8-3-1)17-13-19-12-6-11-18(19)16-10-5-4-9-15(16)17/h1-5,7-10,17-18H,6,11-13H2/t17?,18-/m1/s1
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11n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014244
PNG
(10-Methyl-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2c(C)cccc12
Show InChI InChI=1S/C20H23NS/c1-14-5-3-6-17-18(15-8-10-16(22-2)11-9-15)13-21-12-4-7-19(21)20(14)17/h3,5-6,8-11,18-19H,4,7,12-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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12n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014240
PNG
(6-(2-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccccc1C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H21NS/c1-21-19-11-5-4-9-16(19)17-13-20-12-6-10-18(20)15-8-3-2-7-14(15)17/h2-5,7-9,11,17-18H,6,10,12-13H2,1H3
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13n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014239
PNG
(4-(1,2,3,5,6,10b-Hexahydro-pyrrolo[2,1-a]isoquinol...)
Show SMILES N#Cc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H18N2/c20-12-14-7-9-15(10-8-14)18-13-21-11-3-6-19(21)17-5-2-1-4-16(17)18/h1-2,4-5,7-10,18-19H,3,6,11,13H2
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14n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014229
PNG
(6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2c(cccc12)C#N
Show InChI InChI=1S/C20H20N2S/c1-23-16-9-7-14(8-10-16)18-13-22-11-3-6-19(22)20-15(12-21)4-2-5-17(18)20/h2,4-5,7-10,18-19H,3,6,11,13H2,1H3
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15n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014224
PNG
(8-Chloro-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10b...)
Show SMILES CSc1ccc(cc1)C1CN2CCCC2c2ccc(Cl)cc12
Show InChI InChI=1S/C19H20ClNS/c1-22-15-7-4-13(5-8-15)18-12-21-10-2-3-19(21)16-9-6-14(20)11-17(16)18/h4-9,11,18-19H,2-3,10,12H2,1H3
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16n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014243
PNG
(CHEMBL95153 | N-[4-(1,2,3,5,6,10b-Hexahydro-pyrrol...)
Show SMILES CC(=O)Nc1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C20H22N2O/c1-14(23)21-16-10-8-15(9-11-16)19-13-22-12-4-7-20(22)18-6-3-2-5-17(18)19/h2-3,5-6,8-11,19-20H,4,7,12-13H2,1H3,(H,21,23)
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16n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014231
PNG
(6-(2,4-Dichloro-phenyl)-1,2,3,5,6,10b-hexahydro-py...)
Show SMILES Clc1ccc(C2CN3CCCC3c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C18H17Cl2N/c19-12-7-8-14(17(20)10-12)16-11-21-9-3-6-18(21)15-5-2-1-4-13(15)16/h1-2,4-5,7-8,10,16,18H,3,6,9,11H2
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17n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014246
PNG
(6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES [H][C@@]12CCCN1C[C@@]([H])(c1ccc(SC)cc1)c1ccccc21 |r|
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-/m0/s1
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17n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014225
PNG
(4-(1,2,3,5,6,10b-Hexahydro-pyrrolo[2,1-a]isoquinol...)
Show SMILES NC(=O)c1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H20N2O/c20-19(22)14-9-7-13(8-10-14)17-12-21-11-3-6-18(21)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2,(H2,20,22)
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19n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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20n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Norepinephrine transporter


(MOUSE)
BDBM50014226
PNG
(10-Chloro-6-(4-methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)C1CN2CCC[C@@H]2c2c(Cl)cccc12
Show InChI InChI=1S/C19H20ClNS/c1-22-14-9-7-13(8-10-14)16-12-21-11-3-6-18(21)19-15(16)4-2-5-17(19)20/h2,4-5,7-10,16,18H,3,6,11-12H2,1H3/t16?,18-/m1/s1
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23n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for norepinephrine (NE) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014245
PNG
(6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]iso...)
Show SMILES [H][C@]12CCCN1C[C@@]([H])(c1ccccc1)c1ccccc21 |r|
Show InChI InChI=1S/C18H19N/c1-2-7-14(8-3-1)17-13-19-12-6-11-18(19)16-10-5-4-9-15(16)17/h1-5,7-10,17-18H,6,11-13H2/t17?,18-/m1/s1
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24n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Dopamine transporter


(MOUSE)
BDBM50014237
PNG
(6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydr...)
Show SMILES CSc1ccc(cc1)C1CN2CCC[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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24n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL




J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014233
PNG
(6-(2-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...)
Show SMILES Clc1ccccc1C1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-17-9-4-3-7-14(17)16-12-20-11-5-10-18(20)15-8-2-1-6-13(15)16/h1-4,6-9,16,18H,5,10-12H2/t16?,18-/m1/s1
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27n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM50014230
PNG
(6-(4-Methanesulfonyl-phenyl)-1,2,3,5,6,10b-hexahyd...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1CN2CCCC2c2ccccc12
Show InChI InChI=1S/C19H21NO2S/c1-23(21,22)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
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29n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for serotonin(5-HT) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
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