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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50026245   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50244177
PNG
(1'-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3H-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ccccc1
Show InChI InChI=1S/C23H25N3O/c1-18-20(16-26(24-18)21-8-3-2-4-9-21)15-25-13-11-23(12-14-25)22-10-6-5-7-19(22)17-27-23/h2-10,16H,11-15,17H2,1H3
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n/an/a 740n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG in HEK293 cell membrane


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244177
PNG
(1'-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3H-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ccccc1
Show InChI InChI=1S/C23H25N3O/c1-18-20(16-26(24-18)21-8-3-2-4-9-21)15-25-13-11-23(12-14-25)22-10-6-5-7-19(22)17-27-23/h2-10,16H,11-15,17H2,1H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244275
PNG
(1'-{[3-methyl-1-(3-methylpyridin-2-yl)-1H-pyrazol-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ncccc1C
Show InChI InChI=1S/C23H26N4O/c1-17-6-5-11-24-22(17)27-15-20(18(2)25-27)14-26-12-9-23(10-13-26)21-8-4-3-7-19(21)16-28-23/h3-8,11,15H,9-10,12-14,16H2,1-2H3
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n/an/a 4.40E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244247
PNG
(1'-{[1-(3-chloropyridin-2-yl)-3-methyl-1H-pyrazol-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ncccc1Cl
Show InChI InChI=1S/C22H23ClN4O/c1-16-18(14-27(25-16)21-20(23)7-4-10-24-21)13-26-11-8-22(9-12-26)19-6-3-2-5-17(19)15-28-22/h2-7,10,14H,8-9,11-13,15H2,1H3
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n/an/a 7.40E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50244247
PNG
(1'-{[1-(3-chloropyridin-2-yl)-3-methyl-1H-pyrazol-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ncccc1Cl
Show InChI InChI=1S/C22H23ClN4O/c1-16-18(14-27(25-16)21-20(23)7-4-10-24-21)13-26-11-8-22(9-12-26)19-6-3-2-5-17(19)15-28-22/h2-7,10,14H,8-9,11-13,15H2,1H3
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n/an/a 7.80E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG in HEK293 cell membrane


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50244177
PNG
(1'-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3H-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ccccc1
Show InChI InChI=1S/C23H25N3O/c1-18-20(16-26(24-18)21-8-3-2-4-9-21)15-25-13-11-23(12-14-25)22-10-6-5-7-19(22)17-27-23/h2-10,16H,11-15,17H2,1H3
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n/an/a 9.70E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50244247
PNG
(1'-{[1-(3-chloropyridin-2-yl)-3-methyl-1H-pyrazol-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ncccc1Cl
Show InChI InChI=1S/C22H23ClN4O/c1-16-18(14-27(25-16)21-20(23)7-4-10-24-21)13-26-11-8-22(9-12-26)19-6-3-2-5-17(19)15-28-22/h2-7,10,14H,8-9,11-13,15H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244313
PNG
(1'-{[1-(3-chloropyridin-2-yl)-1H-pyrazol-4-yl]meth...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1c(Cl)cccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H27ClN4O3S/c1-17-19(15-29(26-17)23-21(25)8-5-9-22(23)27-33(2,30)31)14-28-12-10-24(11-13-28)20-7-4-3-6-18(20)16-32-24/h3-9,15,27H,10-14,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50244313
PNG
(1'-{[1-(3-chloropyridin-2-yl)-1H-pyrazol-4-yl]meth...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1c(Cl)cccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H27ClN4O3S/c1-17-19(15-29(26-17)23-21(25)8-5-9-22(23)27-33(2,30)31)14-28-12-10-24(11-13-28)20-7-4-3-6-18(20)16-32-24/h3-9,15,27H,10-14,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50244275
PNG
(1'-{[3-methyl-1-(3-methylpyridin-2-yl)-1H-pyrazol-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ncccc1C
Show InChI InChI=1S/C23H26N4O/c1-17-6-5-11-24-22(17)27-15-20(18(2)25-27)14-26-12-9-23(10-13-26)21-8-4-3-7-19(21)16-28-23/h3-8,11,15H,9-10,12-14,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50244275
PNG
(1'-{[3-methyl-1-(3-methylpyridin-2-yl)-1H-pyrazol-...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1ncccc1C
Show InChI InChI=1S/C23H26N4O/c1-17-6-5-11-24-22(17)27-15-20(18(2)25-27)14-26-12-9-23(10-13-26)21-8-4-3-7-19(21)16-28-23/h3-8,11,15H,9-10,12-14,16H2,1-2H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG in HEK293 cell membrane


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50244313
PNG
(1'-{[1-(3-chloropyridin-2-yl)-1H-pyrazol-4-yl]meth...)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCc1ccccc21)-c1c(Cl)cccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H27ClN4O3S/c1-17-19(15-29(26-17)23-21(25)8-5-9-22(23)27-33(2,30)31)14-28-12-10-24(11-13-28)20-7-4-3-6-18(20)16-32-24/h3-9,15,27H,10-14,16H2,1-2H3
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n/an/a 1.70E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG in HEK293 cell membrane


Bioorg Med Chem Lett 18: 3778-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.036
BindingDB Entry DOI: 10.7270/Q2XD11G6
More data for this
Ligand-Target Pair