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PubMed code 7658431

Compile data set for download or QSAR
Found 18 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
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50127383
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-isoxazol-...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)c1cc(no1)-c1ccccc1
Show InChI InChI=1S/C23H23ClN2O/c1-26-18-11-12-21(26)23(19(13-18)15-7-9-17(24)10-8-15)22-14-20(25-27-22)16-5-3-2-4-6-16/h2-10,14,18-19,21,23H,11-13H2,1H3/t18-,19-,21?,23?/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50033128
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-[1,2,4]ox...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-24-21(25-27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50033127
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50033129
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(5-phenyl-[1,3,4]ox...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-25-24-21(27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50033125
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(5-phenyl-oxazol-2-...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1ncc(o1)-c1ccccc1
Show InChI InChI=1S/C23H23ClN2O/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23-25-14-21(27-23)16-5-3-2-4-6-16/h2-10,14,18-20,22H,11-13H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(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
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 89n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50033128
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-[1,2,4]ox...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-24-21(25-27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
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n/an/a 195n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50033128
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-[1,2,4]ox...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-24-21(25-27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
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n/an/a 245n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50033125
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(5-phenyl-oxazol-2-...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1ncc(o1)-c1ccccc1
Show InChI InChI=1S/C23H23ClN2O/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23-25-14-21(27-23)16-5-3-2-4-6-16/h2-10,14,18-20,22H,11-13H2,1H3
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n/an/a 496n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50127383
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-isoxazol-...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)c1cc(no1)-c1ccccc1
Show InChI InChI=1S/C23H23ClN2O/c1-26-18-11-12-21(26)23(19(13-18)15-7-9-17(24)10-8-15)22-14-20(25-27-22)16-5-3-2-4-6-16/h2-10,14,18-19,21,23H,11-13H2,1H3/t18-,19-,21?,23?/m1/s1
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n/an/a 504n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50033129
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(5-phenyl-[1,3,4]ox...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-25-24-21(27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
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n/an/a 929n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
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
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 1.05E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50033125
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(5-phenyl-oxazol-2-...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1ncc(o1)-c1ccccc1
Show InChI InChI=1S/C23H23ClN2O/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23-25-14-21(27-23)16-5-3-2-4-6-16/h2-10,14,18-20,22H,11-13H2,1H3
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n/an/a 1.12E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50033127
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3
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n/an/a 2.34E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50127383
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-isoxazol-...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)c1cc(no1)-c1ccccc1
Show InChI InChI=1S/C23H23ClN2O/c1-26-18-11-12-21(26)23(19(13-18)15-7-9-17(24)10-8-15)22-14-20(25-27-22)16-5-3-2-4-6-16/h2-10,14,18-19,21,23H,11-13H2,1H3/t18-,19-,21?,23?/m1/s1
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n/an/a 2.42E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50033127
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3
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n/an/a 2.96E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(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
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 3.30E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50033129
PNG
(3-(4-Chloro-phenyl)-8-methyl-2-(5-phenyl-[1,3,4]ox...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(Cl)cc1)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-25-24-21(27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand


J Med Chem 38: 3451-3 (1995)


Article DOI: 10.1021/jm00018a004
BindingDB Entry DOI: 10.7270/Q22V2GSQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%