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Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM22418'   
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


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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95n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter


Bioorg Med Chem Lett 10: 2445-7 (2001)


BindingDB Entry DOI: 10.7270/Q2474BCV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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96n/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
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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130n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes


Bioorg Med Chem Lett 12: 2225-8 (2002)


BindingDB Entry DOI: 10.7270/Q2DZ08T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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155n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian


Bioorg Med Chem Lett 13: 3565-9 (2003)


BindingDB Entry DOI: 10.7270/Q26110WV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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155n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter


Bioorg Med Chem Lett 13: 513-7 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8F1D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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155n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from serotonin transporter of rat brain


Bioorg Med Chem Lett 11: 2079-83 (2001)


BindingDB Entry DOI: 10.7270/Q28P6114
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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155n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain


Bioorg Med Chem Lett 12: 993-5 (2002)


BindingDB Entry DOI: 10.7270/Q20K294R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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160n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake at Serotonin transporter in rat mid brain


Bioorg Med Chem Lett 11: 1113-8 (2001)


BindingDB Entry DOI: 10.7270/Q24M952F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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160n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter


Bioorg Med Chem Lett 9: 3325-8 (2000)


BindingDB Entry DOI: 10.7270/Q2RB754D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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160n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit high affinity uptake of [3H]5-HT into mid brain nerve endings (synaptosomes) in rat


Bioorg Med Chem Lett 10: 1443-6 (2000)


BindingDB Entry DOI: 10.7270/Q2CZ37PP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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229n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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276 -37.1n/an/a 416n/an/a7.422



Human BioMolecular Research Institute



Assay Description
Binding affinity of each compound was measured by assessing the potency of inhibition of binding of radiolabeled RTI-55. Membranes were preincubated ...


J Med Chem 52: 1530-9 (2009)


Article DOI: 10.1021/jm8010993
BindingDB Entry DOI: 10.7270/Q2MK6B7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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293n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane


Bioorg Med Chem Lett 14: 3295-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.075
BindingDB Entry DOI: 10.7270/Q2F76D43
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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297n/an/an/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]RT155 binding in HEK cells expressing human SERT


Bioorg Med Chem Lett 13: 4133-7 (2003)


BindingDB Entry DOI: 10.7270/Q2DJ5G67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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304n/an/an/an/an/an/an/an/a



NIH

Curated by PDSP Ki Database




Synapse 39: 32-41 (2001)


Article DOI: 10.1002/1098-2396(20010101)39:1
BindingDB Entry DOI: 10.7270/Q2NV9GT3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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389n/an/an/an/an/an/an/an/a



Novo Industri A/S

Curated by PDSP Ki Database




Eur J Pharmacol 166: 493-504 (1989)


Article DOI: 10.1016/0014-2999(89)90363-4
BindingDB Entry DOI: 10.7270/Q28C9TR3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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401n/an/an/an/an/an/an/an/a



Mercer University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 301: 527-35 (2002)


Article DOI: 10.1124/jpet.301.2.527
BindingDB Entry DOI: 10.7270/Q2C53JFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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413n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes


Bioorg Med Chem Lett 10: 1681-6 (2000)


BindingDB Entry DOI: 10.7270/Q2MG7Q0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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601n/an/an/a 318n/an/an/an/a



Research Triangle Institute



Assay Description
Membranes were preincubated with drugs before the addition of [125I]RTI-55. The reaction was terminated by filtration through Wallac Filtermat A filt...


J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
BindingDB Entry DOI: 10.7270/Q25D8Q4T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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601n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [3H]DA binding to Dopamine transporter in HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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632n/an/an/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes


J Med Chem 61: 9121-9131 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00542
BindingDB Entry DOI: 10.7270/Q2KH0QZ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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657n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addi...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 207n/an/an/an/an/an/a



Research Biochemicals Inc.

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity to Serotonin transporter sites in homogenates prepared from rat cortical membranes using [3H]paroxetine as r...


J Med Chem 34: 3144-6 (1991)


BindingDB Entry DOI: 10.7270/Q23R0TGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen


Bioorg Med Chem Lett 9: 857-62 (1999)


BindingDB Entry DOI: 10.7270/Q26D5TGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 277n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SERT expressed in HEK293 cell membranes assessed as reduction in [3H]5-HT uptake incubated for 22 mins by micro beta ...


J Med Chem 60: 3109-3123 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00141
BindingDB Entry DOI: 10.7270/Q2Z60RBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 318n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells


Bioorg Med Chem Lett 13: 2151-4 (2003)


BindingDB Entry DOI: 10.7270/Q2DN45K3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 325n/an/an/an/an/an/a



Organix Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake in HEK cells expressing human DAT


Bioorg Med Chem Lett 13: 4133-7 (2003)


BindingDB Entry DOI: 10.7270/Q2DJ5G67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 413n/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of [3H]-5-hydroxy tryptamine uptake in HEK cells by expressing cDNA for human tryptamine transporter


Bioorg Med Chem Lett 10: 297-300 (2000)


BindingDB Entry DOI: 10.7270/Q29S1RKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 737n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat striatum


Bioorg Med Chem Lett 13: 1591-5 (2003)


BindingDB Entry DOI: 10.7270/Q2J38T3X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 737n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat brain tissue


Bioorg Med Chem Lett 11: 2337-40 (2001)


BindingDB Entry DOI: 10.7270/Q2WH2QH1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand


Bioorg Med Chem Lett 7: 2559-2564 (1997)


Article DOI: 10.1016/S0960-894X(97)10053-1
BindingDB Entry DOI: 10.7270/Q2M61KQ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 1.05E+3n/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
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin transporter


Bioorg Med Chem Lett 8: 3689-92 (1999)


BindingDB Entry DOI: 10.7270/Q22Z162N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter


Bioorg Med Chem Lett 10: 2445-7 (2001)


BindingDB Entry DOI: 10.7270/Q2474BCV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2|
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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n/an/a 1.06E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]paroxetine binding to Serotonin transporter


J Med Chem 35: 2497-500 (1992)


BindingDB Entry DOI: 10.7270/Q2736RJC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)