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PubMed code 20889347

Compile data set for download or QSAR
Found 14 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
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50329778
PNG
((-)-(R,R)-5-Fluoro-3-(4-phenyl-piperidin-1-yl)-1,2...)
Show SMILES O[C@@H]1Cc2cccc(F)c2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H24FNO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1
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3.57n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Rattus norvegicus)
BDBM50329778
PNG
((-)-(R,R)-5-Fluoro-3-(4-phenyl-piperidin-1-yl)-1,2...)
Show SMILES O[C@@H]1Cc2cccc(F)c2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H24FNO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1
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3.68n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Rattus norvegicus)
BDBM50329777
PNG
((+)-(S,S)-5-Fluoro-3-(4-phenyl-piperidin-1-yl)-1,2...)
Show SMILES O[C@H]1Cc2cccc(F)c2C[C@@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H24FNO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m0/s1
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6.95n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Rattus norvegicus)
BDBM50329776
PNG
((rac)-5-Fluoro-3-(4-phenyl-piperidin-1-yl)-1,2,3,4...)
Show SMILES OC1Cc2cccc(F)c2CC1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H24FNO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2
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10.9n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50329776
PNG
((rac)-5-Fluoro-3-(4-phenyl-piperidin-1-yl)-1,2,3,4...)
Show SMILES OC1Cc2cccc(F)c2CC1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H24FNO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2
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13.2n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Rattus norvegicus)
BDBM50329775
PNG
((2R,3R)-5-Iodo-3-(4-phenyl-piperidin-1-yl)-1,2,3,4...)
Show SMILES O[C@@H]1Cc2cccc(I)c2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H24INO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1
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15.8n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Rattus norvegicus)
BDBM50329773
PNG
((-)-(2R,3R)-5-(2-fluoroethoxy)-3-(4-phenylpiperidi...)
Show SMILES O[C@@H]1Cc2cccc(OCCF)c2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H28FNO2/c24-11-14-27-23-8-4-7-19-15-22(26)21(16-20(19)23)25-12-9-18(10-13-25)17-5-2-1-3-6-17/h1-8,18,21-22,26H,9-16H2/t21-,22-/m1/s1
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19.6n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50329777
PNG
((+)-(S,S)-5-Fluoro-3-(4-phenyl-piperidin-1-yl)-1,2...)
Show SMILES O[C@H]1Cc2cccc(F)c2C[C@@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H24FNO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m0/s1
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38.1n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Rattus norvegicus)
BDBM50018079
PNG
(5-Amino-3-(4-phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES Nc1cccc2CC(O)C(Cc12)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14,22H2
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40.6n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Rattus norvegicus)
BDBM50329774
PNG
((+)-(2S,3S)-5-(2-fluoroethoxy)-3-(4-phenylpiperidi...)
Show SMILES O[C@H]1Cc2cccc(OCCF)c2C[C@@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H28FNO2/c24-11-14-27-23-8-4-7-19-15-22(26)21(16-20(19)23)25-12-9-18(10-13-25)17-5-2-1-3-6-17/h1-8,18,21-22,26H,9-16H2/t21-,22-/m0/s1
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56.9n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cells after 60 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50329773
PNG
((-)-(2R,3R)-5-(2-fluoroethoxy)-3-(4-phenylpiperidi...)
Show SMILES O[C@@H]1Cc2cccc(OCCF)c2C[C@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H28FNO2/c24-11-14-27-23-8-4-7-19-15-22(26)21(16-20(19)23)25-12-9-18(10-13-25)17-5-2-1-3-6-17/h1-8,18,21-22,26H,9-16H2/t21-,22-/m1/s1
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209n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50329775
PNG
((2R,3R)-5-Iodo-3-(4-phenyl-piperidin-1-yl)-1,2,3,4...)
Show SMILES O[C@@H]1Cc2cccc(I)c2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H24INO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1
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266n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50329774
PNG
((+)-(2S,3S)-5-(2-fluoroethoxy)-3-(4-phenylpiperidi...)
Show SMILES O[C@H]1Cc2cccc(OCCF)c2C[C@@H]1N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H28FNO2/c24-11-14-27-23-8-4-7-19-15-22(26)21(16-20(19)23)25-12-9-18(10-13-25)17-5-2-1-3-6-17/h1-8,18,21-22,26H,9-16H2/t21-,22-/m0/s1
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269n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50018079
PNG
(5-Amino-3-(4-phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES Nc1cccc2CC(O)C(Cc12)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14,22H2
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652n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins


Bioorg Med Chem 18: 7659-67 (2010)


Article DOI: 10.1016/j.bmc.2010.08.028
BindingDB Entry DOI: 10.7270/Q2PK0GCD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%