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PubMed code 9804682

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


(Homo sapiens (Human))		BDBM50067772
PNG
(CHEMBL343369 | Rhenium complex of 3-(2-Bromo-2,2,2...)
Show SMILES CN1C2CCC1[C@@H](COC(=O)CC[S+]1CC[S+](C)[Re]1(Br)(C=O)(C=O)C=O)[C@H](C2)c1ccc(F)cc1 |TLB:28:26:1:4.3,7:6:1:4.3|
Show InChI InChI=1S/C21H30FNO2S2.3CHO.BrH.Re/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15;3*1-2;;/h3-6,17-20H,7-14H2,1-2H3;3*1H;1H;/q;;;;;+3/p-1/t17?,18-,19+,20?;;;;;/m1...../s1
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n/an/a 0.146n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for high binding affinity for the Dopamine transporter (DAT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50067771
PNG
(3-(2-Methylsulfanyl-ethylsulfanyl)-propionic acid ...)
Show SMILES CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C |THB:10:11:25:13.14,18:17:25:13.14|
Show InChI InChI=1S/C21H30FNO2S2/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15/h3-6,17-20H,7-14H2,1-2H3/t17?,18-,19+,20?/m1/s1
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n/an/a 0.227n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for high binding affinity for the Dopamine transporter (DAT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50451132
PNG
(CHEMBL2079586 | WIN-35428)
Show SMILES [H][C@@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(F)cc1)C(=O)OC)N2C |r,TLB:9:7:20:3.2,21:20:6.7.8:3.2,THB:16:6:20:3.2|
Show InChI InChI=1S/C16H20FNO2/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 2.60n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for high binding affinity for the Dopamine transporter (DAT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50067771
PNG
(3-(2-Methylsulfanyl-ethylsulfanyl)-propionic acid ...)
Show SMILES CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C |THB:10:11:25:13.14,18:17:25:13.14|
Show InChI InChI=1S/C21H30FNO2S2/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15/h3-6,17-20H,7-14H2,1-2H3/t17?,18-,19+,20?/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for low binding affinity for the Dopamine transporter (DAT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50067772
PNG
(CHEMBL343369 | Rhenium complex of 3-(2-Bromo-2,2,2...)
Show SMILES CN1C2CCC1[C@@H](COC(=O)CC[S+]1CC[S+](C)[Re]1(Br)(C=O)(C=O)C=O)[C@H](C2)c1ccc(F)cc1 |TLB:28:26:1:4.3,7:6:1:4.3|
Show InChI InChI=1S/C21H30FNO2S2.3CHO.BrH.Re/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15;3*1-2;;/h3-6,17-20H,7-14H2,1-2H3;3*1H;1H;/q;;;;;+3/p-1/t17?,18-,19+,20?;;;;;/m1...../s1
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n/an/a 7.30n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity for the norepinephrine transporter (NET) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50067771
PNG
(3-(2-Methylsulfanyl-ethylsulfanyl)-propionic acid ...)
Show SMILES CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C |THB:10:11:25:13.14,18:17:25:13.14|
Show InChI InChI=1S/C21H30FNO2S2/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15/h3-6,17-20H,7-14H2,1-2H3/t17?,18-,19+,20?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity for the norepinephrine transporter (NET) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50067772
PNG
(CHEMBL343369 | Rhenium complex of 3-(2-Bromo-2,2,2...)
Show SMILES CN1C2CCC1[C@@H](COC(=O)CC[S+]1CC[S+](C)[Re]1(Br)(C=O)(C=O)C=O)[C@H](C2)c1ccc(F)cc1 |TLB:28:26:1:4.3,7:6:1:4.3|
Show InChI InChI=1S/C21H30FNO2S2.3CHO.BrH.Re/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15;3*1-2;;/h3-6,17-20H,7-14H2,1-2H3;3*1H;1H;/q;;;;;+3/p-1/t17?,18-,19+,20?;;;;;/m1...../s1
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n/an/a 20n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for low binding affinity for the Dopamine transporter (DAT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50067771
PNG
(3-(2-Methylsulfanyl-ethylsulfanyl)-propionic acid ...)
Show SMILES CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C |THB:10:11:25:13.14,18:17:25:13.14|
Show InChI InChI=1S/C21H30FNO2S2/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15/h3-6,17-20H,7-14H2,1-2H3/t17?,18-,19+,20?/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity for the serotonin transporter (5-HTT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50067772
PNG
(CHEMBL343369 | Rhenium complex of 3-(2-Bromo-2,2,2...)
Show SMILES CN1C2CCC1[C@@H](COC(=O)CC[S+]1CC[S+](C)[Re]1(Br)(C=O)(C=O)C=O)[C@H](C2)c1ccc(F)cc1 |TLB:28:26:1:4.3,7:6:1:4.3|
Show InChI InChI=1S/C21H30FNO2S2.3CHO.BrH.Re/c1-23-17-7-8-20(23)19(14-25-21(24)9-10-27-12-11-26-2)18(13-17)15-3-5-16(22)6-4-15;3*1-2;;/h3-6,17-20H,7-14H2,1-2H3;3*1H;1H;/q;;;;;+3/p-1/t17?,18-,19+,20?;;;;;/m1...../s1
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n/an/a 72n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity for the serotonin transporter (5-HTT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50451132
PNG
(CHEMBL2079586 | WIN-35428)
Show SMILES [H][C@@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(F)cc1)C(=O)OC)N2C |r,TLB:9:7:20:3.2,21:20:6.7.8:3.2,THB:16:6:20:3.2|
Show InChI InChI=1S/C16H20FNO2/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 139n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for low binding affinity for the Dopamine transporter (DAT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50451132
PNG
(CHEMBL2079586 | WIN-35428)
Show SMILES [H][C@@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(F)cc1)C(=O)OC)N2C |r,TLB:9:7:20:3.2,21:20:6.7.8:3.2,THB:16:6:20:3.2|
Show InChI InChI=1S/C16H20FNO2/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 759n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity for the serotonin transporter (5-HTT) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50451132
PNG
(CHEMBL2079586 | WIN-35428)
Show SMILES [H][C@@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(F)cc1)C(=O)OC)N2C |r,TLB:9:7:20:3.2,21:20:6.7.8:3.2,THB:16:6:20:3.2|
Show InChI InChI=1S/C16H20FNO2/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 834n/an/an/an/an/an/a



Institut f£r Bioanorganische und Radiopharmazeutische Chemie

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity for the norepinephrine transporter (NET) using competitive binding assay.

J Med Chem 41: 4429-32 (1998)


Article DOI: 10.1021/jm981008a
BindingDB Entry DOI: 10.7270/Q2GH9JNP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%