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PubMed code 21511945

Compile data set for download or QSAR
Found 7 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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50172899
PNG
(3,4-diarylpyrazoline derivative | CHEMBL195050)
Show SMILES CCN(CC)S(=O)(=O)NC(=NC)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:10.10,c:15|
Show InChI InChI=1S/C21H26ClN5O2S/c1-4-26(5-2)30(28,29)25-21(23-3)27-15-19(16-9-7-6-8-10-16)20(24-27)17-11-13-18(22)14-12-17/h6-14,19H,4-5,15H2,1-3H3,(H,23,25)
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30n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of radioligand CP55940 from human CB1 receptor expressed in CHO cells by radioligand binding assay


Drug Metab Dispos 39: 1294-302 (2011)


Article DOI: 10.1124/dmd.110.037812
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50172900
PNG
(3,4-diarylpyrazoline derivative | CHEMBL197040)
Show SMILES CN=C(NS(=O)(=O)N1CCCCCC1)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:18|
Show InChI InChI=1S/C23H28ClN5O2S/c1-25-23(27-32(30,31)28-15-7-2-3-8-16-28)29-17-21(18-9-5-4-6-10-18)22(26-29)19-11-13-20(24)14-12-19/h4-6,9-14,21H,2-3,7-8,15-17H2,1H3,(H,25,27)
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155n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of radioligand CP55940 from human CB1 receptor expressed in CHO cells by radioligand binding assay


Drug Metab Dispos 39: 1294-302 (2011)


Article DOI: 10.1124/dmd.110.037812
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50172909
PNG
(3,4-diarylpyrazoline derivative | CHEMBL372650)
Show SMILES CN=C(NS(=O)(=O)N(C)C)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:13|
Show InChI InChI=1S/C19H22ClN5O2S/c1-21-19(23-28(26,27)24(2)3)25-13-17(14-7-5-4-6-8-14)18(22-25)15-9-11-16(20)12-10-15/h4-12,17H,13H2,1-3H3,(H,21,23)
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223n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of radioligand CP55940 from human CB1 receptor expressed in CHO cells by radioligand binding assay


Drug Metab Dispos 39: 1294-302 (2011)


Article DOI: 10.1124/dmd.110.037812
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50172904
PNG
(3,4-diarylpyrazoline derivative | CHEMBL196989)
Show SMILES CN=C(NS(=O)(=O)N1CCCC1)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:16|
Show InChI InChI=1S/C21H24ClN5O2S/c1-23-21(25-30(28,29)26-13-5-6-14-26)27-15-19(16-7-3-2-4-8-16)20(24-27)17-9-11-18(22)12-10-17/h2-4,7-12,19H,5-6,13-15H2,1H3,(H,23,25)
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231n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Displacement of radioligand CP55940 from human CB1 receptor expressed in CHO cells by radioligand binding assay


Drug Metab Dispos 39: 1294-302 (2011)


Article DOI: 10.1124/dmd.110.037812
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.40E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of MRP1-mediated E2-17betaG transport in human MRP1 expressing HEK293 cells by Dixon plot


Drug Metab Dispos 39: 1294-302 (2011)


Article DOI: 10.1124/dmd.110.037812
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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4.00E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of MRP4-mediated E2-17betaG transport in human MRP4 expressing HEK293 cells by Dixon plot


Drug Metab Dispos 39: 1294-302 (2011)


Article DOI: 10.1124/dmd.110.037812
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50172903
PNG
(3,4-diarylpyrazoline derivative | CHEMBL364300)
Show SMILES CCN(C)S(=O)(=O)NC(=NC)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:9.9,c:14|
Show InChI InChI=1S/C20H24ClN5O2S/c1-4-25(3)29(27,28)24-20(22-2)26-14-18(15-8-6-5-7-9-15)19(23-26)16-10-12-17(21)13-11-16/h5-13,18H,4,14H2,1-3H3,(H,22,24)
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7.00E+3n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of MRP4-mediated E2-17betaG transport in human MRP4 expressing HEK293 cells by Dixon plot


Drug Metab Dispos 39: 1294-302 (2011)


Article DOI: 10.1124/dmd.110.037812
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%