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PubMed code 12747792

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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 dopamine transporter


(Rattus norvegicus (rat))		BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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n/an/a 10.6n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50098392
PNG
((2,2-Diphenyl-ethyl)-[1-(4-fluoro-benzyl)-piperidi...)
Show SMILES Fc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-17-15-22(16-18-30)19-29-20-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2
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n/an/a 19.7n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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n/an/a 132n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50098392
PNG
((2,2-Diphenyl-ethyl)-[1-(4-fluoro-benzyl)-piperidi...)
Show SMILES Fc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-17-15-22(16-18-30)19-29-20-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2
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n/an/a 137n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50128231
PNG
((6-Benzhydryl-piperidin-3-yl)-[2-(4-fluoro-phenyl)...)
Show SMILES Fc1ccc(CCNC2CCC(NC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H29FN2/c27-23-13-11-20(12-14-23)17-18-28-24-15-16-25(29-19-24)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-26,28-29H,15-19H2
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n/an/a 173n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1
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n/an/a 266n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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n/an/a 496n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,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 at serotonin transporter in rat striatum by [3H]citalopram displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50098392
PNG
((2,2-Diphenyl-ethyl)-[1-(4-fluoro-benzyl)-piperidi...)
Show SMILES Fc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-17-15-22(16-18-30)19-29-20-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2
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n/an/a 1.11E+3n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50128231
PNG
((6-Benzhydryl-piperidin-3-yl)-[2-(4-fluoro-phenyl)...)
Show SMILES Fc1ccc(CCNC2CCC(NC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H29FN2/c27-23-13-11-20(12-14-23)17-18-28-24-15-16-25(29-19-24)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-26,28-29H,15-19H2
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n/an/a 1.74E+3n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50128231
PNG
((6-Benzhydryl-piperidin-3-yl)-[2-(4-fluoro-phenyl)...)
Show SMILES Fc1ccc(CCNC2CCC(NC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H29FN2/c27-23-13-11-20(12-14-23)17-18-28-24-15-16-25(29-19-24)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-26,28-29H,15-19H2
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n/an/a 2.19E+3n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1
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n/an/a 3.53E+3n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.

J Med Chem 46: 2205-15 (2003)


Article DOI: 10.1021/jm020561w
BindingDB Entry DOI: 10.7270/Q24X58H3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%