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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM50006774'   
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))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.380n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HTT


J Med Chem 47: 6401-9 (2004)


Article DOI: 10.1021/jm0401311
BindingDB Entry DOI: 10.7270/Q2W37X4B
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Yale School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter (SERT) in rat forebrain tissue


Bioorg Med Chem Lett 14: 2117-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.043
BindingDB Entry DOI: 10.7270/Q2WS8SQK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Affinity for Serotonin transporter by displacing [3H]-Paroxetine from rat forebrain


Bioorg Med Chem Lett 10: 1783-5 (2000)


BindingDB Entry DOI: 10.7270/Q2N015RT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Alcohol and Drug Abuse Research Center

Curated by ChEMBL


Assay Description
Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate


Bioorg Med Chem Lett 11: 3049-53 (2001)


BindingDB Entry DOI: 10.7270/Q23N22PN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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0.670n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
In vitro competitive binding versus [3H]-citalopram in murine kidney cells transfected with cDNA for human serotonin transporter (SERT)


J Med Chem 46: 925-35 (2003)


Article DOI: 10.1021/jm0100180
BindingDB Entry DOI: 10.7270/Q2W66K4V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes


J Med Chem 40: 1366-72 (1997)


Article DOI: 10.1021/jm960795d
BindingDB Entry DOI: 10.7270/Q2RB7586
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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n/an/a 3.80n/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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin transporter (SERT)


J Med Chem 46: 925-35 (2003)


Article DOI: 10.1021/jm0100180
BindingDB Entry DOI: 10.7270/Q2W66K4V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
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n/an/a 4.20n/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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50006774
PNG
((2S,3S)-methyl 3-(4-iodophenyl)-8-methyl-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C |TLB:19:18:4.10.9:6.7,THB:2:4:18:6.7,11:10:18:6.7|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15+/m1/s1
PDB

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Article
PubMed
n/an/a 4.21n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HTT


J Med Chem 47: 6401-9 (2004)


Article DOI: 10.1021/jm0401311
BindingDB Entry DOI: 10.7270/Q2W37X4B
More data for this
Ligand-Target Pair