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11 similar compounds to monomer 50006231

Compile data set for download or QSAR
Wt: 550.8
BDBM50005578
Wt: 440.9
BDBM50006226
Wt: 524.8
BDBM50006227
Wt: 398.9
BDBM50006230
Wt: 428.9
BDBM50006238
Wt: 300.3
BDBM50453094
Wt: 428.9
BDBM50027011
Wt: 550.8
BDBM50107328
Wt: 398.9
BDBM50127397
Wt: 418.3
BDBM50130347
Wt: 585.2
BDBM50130350

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50005578,50006226,50006227,50006230,50006238,50453094,50027011,50107328,50127397,50130347,50130350   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50027011
PNG
(CHEMBL2310926)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=S
Show InChI InChI=1S/C23H25ClN2O2S/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25-29)9-3-15/h2-9,19-22H,10-14H2,1H3/t19-,20-,21?,22?/m1/s1
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0.650n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]paroxetine binding at serotonin transporter was determined


J Med Chem 46: 1775-94 (2003)


Article DOI: 10.1021/jm030092d
BindingDB Entry DOI: 10.7270/Q2FF3T3J
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50130347
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17?,18-,21?,22+/m1/s1
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10.9n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined


J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50107328
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C23H24ClIN4O2/c1-29-17-7-9-21(29)22(18(13-17)15-3-5-16(24)6-4-15)23(30)31-11-10-14-2-8-20(27-28-26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13H2,1H3
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14.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen


J Med Chem 44: 4453-61 (2001)


Article DOI: 10.1021/jm0101904
BindingDB Entry DOI: 10.7270/Q2F47PV5
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50130347
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17?,18-,21?,22+/m1/s1
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100n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter


J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50027011
PNG
(CHEMBL2310926)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=S
Show InChI InChI=1S/C23H25ClN2O2S/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25-29)9-3-15/h2-9,19-22H,10-14H2,1H3/t19-,20-,21?,22?/m1/s1
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843n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.


J Med Chem 46: 1775-94 (2003)


Article DOI: 10.1021/jm030092d
BindingDB Entry DOI: 10.7270/Q2FF3T3J
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50027011
PNG
(CHEMBL2310926)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=S
Show InChI InChI=1S/C23H25ClN2O2S/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25-29)9-3-15/h2-9,19-22H,10-14H2,1H3/t19-,20-,21?,22?/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]nisoxetine binding at norepinephrine transporter


J Med Chem 46: 1775-94 (2003)


Article DOI: 10.1021/jm030092d
BindingDB Entry DOI: 10.7270/Q2FF3T3J
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005578
PNG
(4-azido-3-iodophenethyl 3-(4-chlorophenyl)-8-methy...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C23H24ClIN4O2/c1-29-17-7-9-21(29)22(18(13-17)15-3-5-16(24)6-4-15)23(30)31-11-10-14-2-8-20(27-28-26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13H2,1H3/t17-,18-,21?,22?/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at dopamine transporter.


J Med Chem 35: 969-81 (1992)


Article DOI: 10.1021/jm00084a001
BindingDB Entry DOI: 10.7270/Q24T6K0F
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006226
PNG
(2-(4-isothiocyanatophenyl)ethyl (2S,3S)-3-(4-chlor...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=C=S
Show InChI InChI=1S/C24H25ClN2O2S/c1-27-20-10-11-22(27)23(21(14-20)17-4-6-18(25)7-5-17)24(28)29-13-12-16-2-8-19(9-3-16)26-15-30/h2-9,20-23H,10-14H2,1H3/t20?,21-,22?,23+/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


J Med Chem 35: 1813-7 (1992)


Article DOI: 10.1021/jm00088a017
BindingDB Entry DOI: 10.7270/Q29024D6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006227
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N)c(I)c1
Show InChI InChI=1S/C23H26ClIN2O2/c1-27-17-7-9-21(27)22(18(13-17)15-3-5-16(24)6-4-15)23(28)29-11-10-14-2-8-20(26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13,26H2,1H3/t17?,18-,21?,22+/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


J Med Chem 35: 1813-7 (1992)


Article DOI: 10.1021/jm00088a017
BindingDB Entry DOI: 10.7270/Q29024D6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006230
PNG
(2-(4-aminophenyl)ethyl (2S,3S)-3-(4-chlorophenyl)-...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N)cc1
Show InChI InChI=1S/C23H27ClN2O2/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25)9-3-15/h2-9,19-22H,10-14,25H2,1H3/t19?,20-,21?,22+/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


J Med Chem 35: 1813-7 (1992)


Article DOI: 10.1021/jm00088a017
BindingDB Entry DOI: 10.7270/Q29024D6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005578
PNG
(4-azido-3-iodophenethyl 3-(4-chlorophenyl)-8-methy...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C23H24ClIN4O2/c1-29-17-7-9-21(29)22(18(13-17)15-3-5-16(24)6-4-15)23(30)31-11-10-14-2-8-20(27-28-26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13H2,1H3/t17-,18-,21?,22?/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


J Med Chem 35: 1813-7 (1992)


Article DOI: 10.1021/jm00088a017
BindingDB Entry DOI: 10.7270/Q29024D6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006238
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H25ClN2O4/c1-25-19-10-11-21(25)22(20(14-19)16-4-6-17(24)7-5-16)23(27)30-13-12-15-2-8-18(9-3-15)26(28)29/h2-9,19-22H,10-14H2,1H3/t19?,20-,21?,22+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


J Med Chem 35: 1813-7 (1992)


Article DOI: 10.1021/jm00088a017
BindingDB Entry DOI: 10.7270/Q29024D6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50127397
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N)cc1
Show InChI InChI=1S/C23H27ClN2O2/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25)9-3-15/h2-9,19-22H,10-14,25H2,1H3/t19-,20-,21?,22?/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined


J Med Chem 46: 1775-94 (2003)


Article DOI: 10.1021/jm030092d
BindingDB Entry DOI: 10.7270/Q2FF3T3J
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50130347
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17?,18-,21?,22+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined


J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50130350
PNG
(3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)c(Cl)c1)C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C23H23Cl2IN4O2/c1-30-15-4-7-21(30)22(16(12-15)14-3-5-17(24)18(25)11-14)23(31)32-9-8-13-2-6-20(28-29-27)19(26)10-13/h2-3,5-6,10-11,15-16,21-22H,4,7-9,12H2,1H3/t15?,16-,21?,22+/m1/s1
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n/an/a 14.5n/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radioligand was determined


J Med Chem 46: 2908-16 (2003)


Article DOI: 10.1021/jm0300375
BindingDB Entry DOI: 10.7270/Q2BG2PQ0
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50027011
PNG
(CHEMBL2310926)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=S
Show InChI InChI=1S/C23H25ClN2O2S/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25-29)9-3-15/h2-9,19-22H,10-14H2,1H3/t19-,20-,21?,22?/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined


J Med Chem 46: 1775-94 (2003)


Article DOI: 10.1021/jm030092d
BindingDB Entry DOI: 10.7270/Q2FF3T3J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50027011
PNG
(CHEMBL2310926)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=S
Show InChI InChI=1S/C23H25ClN2O2S/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25-29)9-3-15/h2-9,19-22H,10-14H2,1H3/t19-,20-,21?,22?/m1/s1
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n/an/a 7.10n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]paroxetine binding at serotonin transporter was determined


J Med Chem 46: 1775-94 (2003)


Article DOI: 10.1021/jm030092d
BindingDB Entry DOI: 10.7270/Q2FF3T3J
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50453094
PNG
(CHEMBL2310852)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(cc1)N=[N+]=[N-])N2C
Show InChI InChI=1S/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding to the dopamine transporter


J Med Chem 35: 969-81 (1992)


Article DOI: 10.1021/jm00084a001
BindingDB Entry DOI: 10.7270/Q24T6K0F
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50453094
PNG
(CHEMBL2310852)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(cc1)N=[N+]=[N-])N2C
Show InChI InChI=1S/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of dopamine uptake at dopamine transporter.


J Med Chem 35: 969-81 (1992)


Article DOI: 10.1021/jm00084a001
BindingDB Entry DOI: 10.7270/Q24T6K0F
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50453094
PNG
(CHEMBL2310852)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(cc1)N=[N+]=[N-])N2C
Show InChI InChI=1S/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.


J Med Chem 34: 2719-25 (1991)


Article DOI: 10.1021/jm00113a008
BindingDB Entry DOI: 10.7270/Q2ZS2X4Z
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50453094
PNG
(CHEMBL2310852)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(cc1)N=[N+]=[N-])N2C
Show InChI InChI=1S/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat


J Med Chem 37: 2865-73 (1994)


Article DOI: 10.1021/jm00044a007
BindingDB Entry DOI: 10.7270/Q21C1XH0
More data for this
Ligand-Target Pair