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PubMed code 1732520

Compile data set for download or QSAR
Found 21 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))
BDBM50008053
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(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?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008047
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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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008049
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CCOC(=O)CCC(=O)Nc1ccc(CCOC(=O)C2C3CC[C@H](C[C@@H]2OC(=O)c2ccccc2)N3C)cc1
Show InChI InChI=1S/C30H36N2O7/c1-3-37-27(34)16-15-26(33)31-22-11-9-20(10-12-22)17-18-38-30(36)28-24-14-13-23(32(24)2)19-25(28)39-29(35)21-7-5-4-6-8-21/h4-12,23-25,28H,3,13-19H2,1-2H3,(H,31,33)/t23-,24?,25+,28?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to 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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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008041
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)Oc1ccccc1
Show InChI InChI=1S/C22H23NO4/c1-23-16-12-13-18(23)20(22(25)26-17-10-6-3-7-11-17)19(14-16)27-21(24)15-8-4-2-5-9-15/h2-11,16,18-20H,12-14H2,1H3/t16-,18?,19+,20?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008037
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CCOC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14?,15+,16?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008040
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)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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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008043
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CCCOC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15?,16+,17?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008042
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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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008045
PNG
(3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2...)
Show SMILES CC(C)OC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C19H25NO4/c1-12(2)23-19(22)17-15-10-9-14(20(15)3)11-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t14-,15?,16+,17?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008052
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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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008038
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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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008050
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)OCc1ccccc1
Show InChI InChI=1S/C23H25NO4/c1-24-18-12-13-19(24)21(23(26)27-15-16-8-4-2-5-9-16)20(14-18)28-22(25)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19?,20+,21?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008036
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(Cl)cc1
Show InChI InChI=1S/C24H26ClNO4/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,11-15H2,1H3/t19-,20?,21+,22?/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008044
PNG
(Benzoic acid 2-acetoxymethyl-8-methyl-8-aza-bicycl...)
Show SMILES CN1[C@@H]2CCC1C(COC(C)=O)[C@H](C2)OC(=O)c1ccccc1
Show InChI InChI=1S/C18H23NO4/c1-12(20)22-11-15-16-9-8-14(19(16)2)10-17(15)23-18(21)13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15?,16?,17+/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008054
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)OC\C=C\c1ccccc1
Show InChI InChI=1S/C25H27NO4/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/h2-13,20-23H,14-17H2,1H3/b11-8+/t20-,21?,22+,23?/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008051
PNG
(Benzoic acid 2-hydroxymethyl-8-methyl-8-aza-bicycl...)
Show SMILES CN1[C@@H]2CCC1C(CO)[C@H](C2)OC(=O)c1ccccc1
Show InChI InChI=1S/C16H21NO3/c1-17-12-7-8-14(17)13(10-18)15(9-12)20-16(19)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13?,14?,15+/m1/s1
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Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008048
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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Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008035
PNG
(Benzoic acid 8-methyl-2-methylcarbamoyl-8-aza-bicy...)
Show SMILES CNC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H22N2O3/c1-18-16(20)15-13-9-8-12(19(13)2)10-14(15)22-17(21)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,18,20)/t12-,13?,14+,15?/m1/s1
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n/an/a 3.18E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50419747
PNG
(CHEMBL1947052)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)c1ccccc1
Show InChI InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-
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n/an/a 5.18E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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


(Rattus norvegicus (rat))
BDBM50008039
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)=O
Show InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12?,13+,14?/m1/s1
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UniChem

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PubMed
n/an/a 1.95E+5n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.


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Ligand-Target Pair
* indicates data uncertainty>20%