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PubMed code 1588560

Compile data set for download or QSAR
Found 19 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))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C
Show InChI InChI=1S/C16H20ClNO2/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
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n/an/a 1.20n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006239
PNG
(3-(4-Amino-3-iodo-phenyl)-8-methyl-8-aza-bicyclo[3...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(N)c(I)c1)N2C
Show InChI InChI=1S/C16H21IN2O2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-13(18)12(17)7-9/h3,5,7,10-11,14-15H,4,6,8,18H2,1-2H3/t10?,11-,14?,15+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006234
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(NC(=O)CBr)cc1
Show InChI InChI=1S/C25H28BrClN2O3/c1-29-20-10-11-22(29)24(21(14-20)17-4-6-18(27)7-5-17)25(31)32-13-12-16-2-8-19(9-3-16)28-23(30)15-26/h2-9,20-22,24H,10-15H2,1H3,(H,28,30)/t20?,21-,22?,24+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006230
PNG
(2-(4-aminophenyl)ethyl (2S,3S)-3-(4-chlorophenyl)-...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N)cc1
Show InChI InChI=1S/C23H27ClN2O2/c1-26-19-10-11-21(26)22(20(14-19)16-4-6-17(24)7-5-16)23(27)28-13-12-15-2-8-18(25)9-3-15/h2-9,19-22H,10-14,25H2,1H3/t19?,20-,21?,22+/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006227
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N)c(I)c1
Show InChI InChI=1S/C23H26ClIN2O2/c1-27-17-7-9-21(27)22(18(13-17)15-3-5-16(24)6-4-15)23(28)29-11-10-14-2-8-20(26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13,26H2,1H3/t17?,18-,21?,22+/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006238
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H25ClN2O4/c1-25-19-10-11-21(25)22(20(14-19)16-4-6-17(24)7-5-16)23(27)30-13-12-15-2-8-18(9-3-15)26(28)29/h2-9,19-22H,10-14H2,1H3/t19?,20-,21?,22+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006225
PNG
(3-(4-Azido-3-iodo-phenyl)-8-methyl-8-aza-bicyclo[3...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(N=[N+]=[N-])c(I)c1)N2C
Show InChI InChI=1S/C16H19IN4O2/c1-21-10-4-6-14(21)15(16(22)23-2)11(8-10)9-3-5-13(19-20-18)12(17)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006226
PNG
(2-(4-isothiocyanatophenyl)ethyl (2S,3S)-3-(4-chlor...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=C=S
Show InChI InChI=1S/C24H25ClN2O2S/c1-27-20-10-11-22(27)23(21(14-20)17-4-6-18(25)7-5-17)24(28)29-13-12-16-2-8-19(9-3-16)26-15-30/h2-9,20-23H,10-14H2,1H3/t20?,21-,22?,23+/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006231
PNG
(3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]o...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C23H25ClN4O2/c1-28-19-10-11-21(28)22(20(14-19)16-4-6-17(24)7-5-16)23(29)30-13-12-15-2-8-18(9-3-15)26-27-25/h2-9,19-22H,10-14H2,1H3/t19?,20-,21?,22+/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005578
PNG
(4-azido-3-iodophenethyl 3-(4-chlorophenyl)-8-methy...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C23H24ClIN4O2/c1-29-17-7-9-21(29)22(18(13-17)15-3-5-16(24)6-4-15)23(30)31-11-10-14-2-8-20(27-28-26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13H2,1H3/t17-,18-,21?,22?/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005572
PNG
((3S,8R)-3-(4-Amino-phenyl)-8-methyl-8-aza-bicyclo[...)
Show SMILES COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(N)cc1)N2C
Show InChI InChI=1S/C16H22N2O2/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,7-9,17H2,1-2H3/t12-,13-,14?,15?/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006236
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)OCCc1ccc(NC(=O)CBr)cc1
Show InChI InChI=1S/C26H29BrN2O5/c1-29-20-11-12-21(29)24(22(15-20)34-25(31)18-5-3-2-4-6-18)26(32)33-14-13-17-7-9-19(10-8-17)28-23(30)16-27/h2-10,20-22,24H,11-16H2,1H3,(H,28,30)/t20?,21?,22-,24+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005575
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)OC(=O)c1ccccc1)C(=O)OCCc1ccc(N)cc1
Show InChI InChI=1S/C24H28N2O4/c1-26-19-11-12-20(26)22(21(15-19)30-23(27)17-5-3-2-4-6-17)24(28)29-14-13-16-7-9-18(25)10-8-16/h2-10,19-22H,11-15,25H2,1H3/t19-,20?,21+,22?/m1/s1
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n/an/a 72n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
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 102n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50006776
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CN1[C@@H]2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C25H29NO4/c1-26-20-14-15-21(26)23(22(17-20)30-24(27)19-12-6-3-7-13-19)25(28)29-16-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-13,20-23H,8,11,14-17H2,1H3/t20-,21?,22+,23-/m1/s1
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n/an/a 139n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005574
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)OC(=O)c1ccccc1)C(=O)OCCc1ccc(cc1)N=C=S
Show InChI InChI=1S/C25H26N2O4S/c1-27-20-11-12-21(27)23(22(15-20)31-24(28)18-5-3-2-4-6-18)25(29)30-14-13-17-7-9-19(10-8-17)26-16-32/h2-10,20-23H,11-15H2,1H3/t20-,21?,22+,23?/m1/s1
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n/an/a 196n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005567
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)OC(=O)c1ccccc1)C(=O)OCCc1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C24H26N4O4/c1-28-19-11-12-20(28)22(21(15-19)32-23(29)17-5-3-2-4-6-17)24(30)31-14-13-16-7-9-18(10-8-16)26-27-25/h2-10,19-22H,11-15H2,1H3/t19-,20?,21+,22?/m1/s1
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n/an/a 227n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005546
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)OC(=O)c1ccccc1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C24H27NO4/c1-25-19-12-13-20(25)22(24(27)28-15-14-17-8-4-2-5-9-17)21(16-19)29-23(26)18-10-6-3-7-11-18/h2-11,19-22H,12-16H2,1H3/t19-,20?,21+,22?/m1/s1
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n/an/a 248n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005582
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CN1[C@@H]2CCC1C([C@H](C2)OC(=O)c1ccccc1)C(=O)OCCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H26N2O6/c1-25-19-11-12-20(25)22(21(15-19)32-23(27)17-5-3-2-4-6-17)24(28)31-14-13-16-7-9-18(10-8-16)26(29)30/h2-10,19-22H,11-15H2,1H3/t19-,20?,21+,22?/m1/s1
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n/an/a 601n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%