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PubMed code 19203271

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
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039613
PNG
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1
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0.0550n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292908
PNG
((+/-)-trans-2-Hydroxy-3-(4-(4-bromobenzoyl)piperid...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C22H24BrNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292905
PNG
((2R,3R)-5-(3-iodoallyloxy)-3-(4-phenylpiperidin-1-...)
Show SMILES O[C@@H]1Cc2cccc(OC\C=C\I)c2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C24H28INO2/c25-12-5-15-28-24-9-4-8-20-16-23(27)22(17-21(20)24)26-13-10-19(11-14-26)18-6-2-1-3-7-18/h1-9,12,19,22-23,27H,10-11,13-17H2/b12-5+/t22-,23-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292910
PNG
((+/-)-trans-2-Hydroxy-3-(4-(4-nitrobenzoyl)piperid...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H24N2O4/c25-21-14-18-4-2-1-3-17(18)13-20(21)23-11-9-16(10-12-23)22(26)15-5-7-19(8-6-15)24(27)28/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292906
PNG
((2R,3R)-5-(3-fluoropropoxy)-3-(4-phenylpiperidin-1...)
Show SMILES O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C24H30FNO2/c25-12-5-15-28-24-9-4-8-20-16-23(27)22(17-21(20)24)26-13-10-19(11-14-26)18-6-2-1-3-7-18/h1-4,6-9,19,22-23,27H,5,10-17H2/t22-,23-/m1/s1
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0.770n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292911
PNG
((+/-)-trans-2-Hydroxy-3-(4-(4-aminobenzoyl)piperid...)
Show SMILES Nc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O |r|
Show InChI InChI=1S/C22H26N2O2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14,23H2/t20-,21-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50018094
PNG
((1R,2R)-2-(4-Phenyl-piperidin-1-yl)-cyclohexanol |...)
Show SMILES O[C@@H]1CCCC[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1
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2n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292907
PNG
((+)-trans-(4-fluorophenyl)(1-(3-hydroxy-1,2,3,4-te...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H24FNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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4.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292909
PNG
((+/-)-trans-2-Hydroxy-3-(4-benzoylpiperidino)tetra...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H25NO2/c24-21-15-19-9-5-4-8-18(19)14-20(21)23-12-10-17(11-13-23)22(25)16-6-2-1-3-7-16/h1-9,17,20-21,24H,10-15H2/t20-,21-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292903
PNG
((1R,2R,4S)-4-(4-fluorobenzyloxy)-2-(4-phenylpiperi...)
Show SMILES O[C@@H]1CC[C@@H](C[C@H]1N1CCC(CC1)c1ccccc1)OCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H30FNO2/c25-21-8-6-18(7-9-21)17-28-22-10-11-24(27)23(16-22)26-14-12-20(13-15-26)19-4-2-1-3-5-19/h1-9,20,22-24,27H,10-17H2/t22-,23+,24+/m0/s1
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11n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50292904
PNG
((1R,2R,5R)-5-(4-fluorobenzyloxy)-2-(4-phenylpiperi...)
Show SMILES O[C@@H]1C[C@@H](CC[C@H]1N1CCC(CC1)c1ccccc1)OCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H30FNO2/c25-21-8-6-18(7-9-21)17-28-22-10-11-23(24(27)16-22)26-14-12-20(13-15-26)19-4-2-1-3-5-19/h1-9,20,22-24,27H,10-17H2/t22-,23-,24-/m1/s1
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21n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/m1/s1
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22n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50018094
PNG
((1R,2R)-2-(4-Phenyl-piperidin-1-yl)-cyclohexanol |...)
Show SMILES O[C@@H]1CCCC[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1
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26n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50292903
PNG
((1R,2R,4S)-4-(4-fluorobenzyloxy)-2-(4-phenylpiperi...)
Show SMILES O[C@@H]1CC[C@@H](C[C@H]1N1CCC(CC1)c1ccccc1)OCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H30FNO2/c25-21-8-6-18(7-9-21)17-28-22-10-11-24(27)23(16-22)26-14-12-20(13-15-26)19-4-2-1-3-5-19/h1-9,20,22-24,27H,10-17H2/t22-,23+,24+/m0/s1
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31n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50292907
PNG
((+)-trans-(4-fluorophenyl)(1-(3-hydroxy-1,2,3,4-te...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H24FNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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186n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50292907
PNG
((+)-trans-(4-fluorophenyl)(1-(3-hydroxy-1,2,3,4-te...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H24FNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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186n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50292909
PNG
((+/-)-trans-2-Hydroxy-3-(4-benzoylpiperidino)tetra...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H25NO2/c24-21-15-19-9-5-4-8-18(19)14-20(21)23-12-10-17(11-13-23)22(25)16-6-2-1-3-7-16/h1-9,17,20-21,24H,10-15H2/t20-,21-/m1/s1
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220n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50292908
PNG
((+/-)-trans-2-Hydroxy-3-(4-(4-bromobenzoyl)piperid...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C22H24BrNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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298n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292904
PNG
((1R,2R,5R)-5-(4-fluorobenzyloxy)-2-(4-phenylpiperi...)
Show SMILES O[C@@H]1C[C@@H](CC[C@H]1N1CCC(CC1)c1ccccc1)OCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H30FNO2/c25-21-8-6-18(7-9-21)17-28-22-10-11-23(24(27)16-22)26-14-12-20(13-15-26)19-4-2-1-3-5-19/h1-9,20,22-24,27H,10-17H2/t22-,23-,24-/m1/s1
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330n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292902
PNG
((2R,3R)-3-(4-(aminomethyl)-4-phenylpiperidin-1-yl)...)
Show SMILES NCC1(CCN(CC1)[C@@H]1Cc2c(I)cccc2C[C@H]1O)c1ccccc1 |r|
Show InChI InChI=1S/C22H27IN2O/c23-19-8-4-5-16-13-21(26)20(14-18(16)19)25-11-9-22(15-24,10-12-25)17-6-2-1-3-7-17/h1-8,20-21,26H,9-15,24H2/t20-,21-/m1/s1
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n/an/an/a 3n/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%