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Compile Data Set for Download or QSAR

Found 13 hits with Last Name = 'fox' and Initial = 'km'   
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
SLC6A3


(BOVINE)
BDBM50366564
PNG
(CHEMBL1790051 | CHEMBL83729 | WIN-35065-2)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
Show InChI InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13-,14?,15+/m1/s1
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Article
PubMed
n/an/a 22n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue


J Med Chem 33: 2024-7 (1990)


Article DOI: 10.1021/jm00169a036
BindingDB Entry DOI: 10.7270/Q2BG2PMN
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50011397
PNG
(8-Methyl-3-(3-nitro-phenylcarbamoyloxy)-8-aza-bicy...)
Show SMILES COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc(c1)[N+]([O-])=O)N2C
Show InChI InChI=1S/C17H21N3O6/c1-19-11-6-7-13(19)15(16(21)25-2)14(9-11)26-17(22)18-10-4-3-5-12(8-10)20(23)24/h3-5,8,11,13-15H,6-7,9H2,1-2H3,(H,18,22)/t11-,13?,14+,15?/m1/s1
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PubMed
n/an/a 37n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue


J Med Chem 34: 702-5 (1991)


Article DOI: 10.1021/jm00106a035
BindingDB Entry DOI: 10.7270/Q2X34Z21
More data for this
Ligand-Target Pair
Dopamine transporter


(BOVINE)
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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PubMed
n/an/a 65n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue


J Med Chem 34: 702-5 (1991)


Article DOI: 10.1021/jm00106a035
BindingDB Entry DOI: 10.7270/Q2X34Z21
More data for this
Ligand-Target Pair
Dopamine transporter


(BOVINE)
BDBM50015692
PNG
(8-Methyl-3-(4-nitro-phenyl)-8-aza-bicyclo[3.2.1]oc...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)[N+]([O-])=O)N2C
Show InChI InChI=1S/C16H20N2O4/c1-17-12-7-8-14(17)15(16(19)22-2)13(9-12)10-3-5-11(6-4-10)18(20)21/h3-6,12-15H,7-9H2,1-2H3
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PubMed
n/an/a 137n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue


J Med Chem 33: 2024-7 (1990)


Article DOI: 10.1021/jm00169a036
BindingDB Entry DOI: 10.7270/Q2BG2PMN
More data for this
Ligand-Target Pair
Dopamine transporter


(BOVINE)
BDBM22418
PNG
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
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PubMed
n/an/a 139n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue


J Med Chem 33: 2024-7 (1990)


Article DOI: 10.1021/jm00169a036
BindingDB Entry DOI: 10.7270/Q2BG2PMN
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50015695
PNG
(3-(4-Amino-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oc...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(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
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PubMed
n/an/a 192n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue


J Med Chem 33: 2024-7 (1990)


Article DOI: 10.1021/jm00169a036
BindingDB Entry DOI: 10.7270/Q2BG2PMN
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50015692
PNG
(8-Methyl-3-(4-nitro-phenyl)-8-aza-bicyclo[3.2.1]oc...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1)[N+]([O-])=O)N2C
Show InChI InChI=1S/C16H20N2O4/c1-17-12-7-8-14(17)15(16(19)22-2)13(9-12)10-3-5-11(6-4-10)18(20)21/h3-6,12-15H,7-9H2,1-2H3
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Article
PubMed
n/an/a 213n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue


J Med Chem 33: 2024-7 (1990)


Article DOI: 10.1021/jm00169a036
BindingDB Entry DOI: 10.7270/Q2BG2PMN
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50011396
PNG
(8-Methyl-3-(4-nitro-phenylcarbamoyloxy)-8-aza-bicy...)
Show SMILES COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1ccc(cc1)[N+]([O-])=O)N2C
Show InChI InChI=1S/C17H21N3O6/c1-19-12-7-8-13(19)15(16(21)25-2)14(9-12)26-17(22)18-10-3-5-11(6-4-10)20(23)24/h3-6,12-15H,7-9H2,1-2H3,(H,18,22)/t12-,13?,14+,15?/m1/s1
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CHEMBL
KEGG
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Article
PubMed
n/an/a 1.09E+3n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue


J Med Chem 34: 702-5 (1991)


Article DOI: 10.1021/jm00106a035
BindingDB Entry DOI: 10.7270/Q2X34Z21
More data for this
Ligand-Target Pair
Dopamine transporter


(BOVINE)
BDBM50366564
PNG
(CHEMBL1790051 | CHEMBL83729 | WIN-35065-2)
Show SMILES COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
Show InChI InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13-,14?,15+/m1/s1
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Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue


J Med Chem 33: 2024-7 (1990)


Article DOI: 10.1021/jm00169a036
BindingDB Entry DOI: 10.7270/Q2BG2PMN
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50011395
PNG
(3-(3-Amino-phenylcarbamoyloxy)-8-methyl-8-aza-bicy...)
Show SMILES COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc(N)c1)N2C
Show InChI InChI=1S/C17H23N3O4/c1-20-12-6-7-13(20)15(16(21)23-2)14(9-12)24-17(22)19-11-5-3-4-10(18)8-11/h3-5,8,12-15H,6-7,9,18H2,1-2H3,(H,19,22)/t12-,13?,14+,15?/m1/s1
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Article
PubMed
n/an/a 2.07E+3n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue


J Med Chem 34: 702-5 (1991)


Article DOI: 10.1021/jm00106a035
BindingDB Entry DOI: 10.7270/Q2X34Z21
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50011394
PNG
(8-Methyl-3-phenylcarbamoyloxy-8-aza-bicyclo[3.2.1]...)
Show SMILES COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1ccccc1)N2C
Show InChI InChI=1S/C17H22N2O4/c1-19-12-8-9-13(19)15(16(20)22-2)14(10-12)23-17(21)18-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,18,21)/t12-,13?,14+,15?/m1/s1
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PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue


J Med Chem 34: 702-5 (1991)


Article DOI: 10.1021/jm00106a035
BindingDB Entry DOI: 10.7270/Q2X34Z21
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50015694
PNG
(3-(2,4-Dinitro-phenyl)-8-methyl-8-aza-bicyclo[3.2....)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)N2C
Show InChI InChI=1S/C16H19N3O6/c1-17-9-4-6-13(17)15(16(20)25-2)12(7-9)11-5-3-10(18(21)22)8-14(11)19(23)24/h3,5,8-9,12-13,15H,4,6-7H2,1-2H3
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Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue


J Med Chem 33: 2024-7 (1990)


Article DOI: 10.1021/jm00169a036
BindingDB Entry DOI: 10.7270/Q2BG2PMN
More data for this
Ligand-Target Pair
SLC6A3


(BOVINE)
BDBM50011398
PNG
(3-(4-Amino-phenylcarbamoyloxy)-8-methyl-8-aza-bicy...)
Show SMILES COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1ccc(N)cc1)N2C
Show InChI InChI=1S/C17H23N3O4/c1-20-12-7-8-13(20)15(16(21)23-2)14(9-12)24-17(22)19-11-5-3-10(18)4-6-11/h3-6,12-15H,7-9,18H2,1-2H3,(H,19,22)/t12-,13?,14+,15?/m1/s1
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PubMed
n/an/a 6.33E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue


J Med Chem 34: 702-5 (1991)


Article DOI: 10.1021/jm00106a035
BindingDB Entry DOI: 10.7270/Q2X34Z21
More data for this
Ligand-Target Pair