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PubMed code 17870539

Compile data set for download or QSAR
Found 9 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


(Mus musculus (Mouse))		BDBM50292326
PNG
(CHEMBL239257 | N-(piperidin-1-yl)-2-hexyl-3-methyl...)
Show SMILES CCCCCCN1C(C)=CC(=NS1(=O)=O)C(=O)NN1CCCCC1 |c:8,10|
Show InChI InChI=1S/C16H28N4O3S/c1-3-4-5-9-12-20-14(2)13-15(18-24(20,22)23)16(21)17-19-10-7-6-8-11-19/h13H,3-12H2,1-2H3,(H,17,21)
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n/an/an/an/a 3.69E+4n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50292330
PNG
(CHEMBL391839 | N-(piperidin-1-yl)-3-(4-bromophenyl...)
Show SMILES Brc1ccc(cc1)C1=CC(=NS(=O)(=O)N1C1CCCCC1)C(=O)NN1CCCCC1 |c:10,t:8|
Show InChI InChI=1S/C21H27BrN4O3S/c22-17-11-9-16(10-12-17)20-15-19(21(27)23-25-13-5-2-6-14-25)24-30(28,29)26(20)18-7-3-1-4-8-18/h9-12,15,18H,1-8,13-14H2,(H,23,27)
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n/an/an/an/a 3.84E+4n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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n/an/an/an/a 1.45E+3n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50292325
PNG
(CHEMBL240109 | N-cyclohexyl-2-(2,4-dichlorobenzyl)...)
Show SMILES Cc1cc(ccc1Cl)C1=CC(=NS(=O)(=O)N1Cc1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1 |c:11,t:9|
Show InChI InChI=1S/C24H24Cl3N3O3S/c1-15-11-16(8-10-20(15)26)23-13-22(24(31)28-19-5-3-2-4-6-19)29-34(32,33)30(23)14-17-7-9-18(25)12-21(17)27/h7-13,19H,2-6,14H2,1H3,(H,28,31)
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n/an/an/an/a 3.69E+4n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50292324
PNG
(CHEMBL393324 | N-phenyl-2-benzyl-3-(4-chlorophenyl...)
Show SMILES Clc1ccc(cc1)C1=CC(=NS(=O)(=O)N1Cc1ccccc1)C(=O)Nc1ccccc1 |c:10,t:8|
Show InChI InChI=1S/C23H18ClN3O3S/c24-19-13-11-18(12-14-19)22-15-21(23(28)25-20-9-5-2-6-10-20)26-31(29,30)27(22)16-17-7-3-1-4-8-17/h1-15H,16H2,(H,25,28)
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n/an/an/an/a 5.73E+3n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50292327
PNG
(CHEMBL241774 | N-(piperidin-1-yl)-3-(4-chloropheny...)
Show SMILES CCCCCCN1C(=CC(=NS1(=O)=O)C(=O)NN1CCCCC1)c1ccc(Cl)cc1 |c:7,9|
Show InChI InChI=1S/C21H29ClN4O3S/c1-2-3-4-8-15-26-20(17-9-11-18(22)12-10-17)16-19(24-30(26,28)29)21(27)23-25-13-6-5-7-14-25/h9-12,16H,2-8,13-15H2,1H3,(H,23,27)
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n/an/an/an/a 8.44E+3n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		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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n/an/an/an/a 8.99E+3n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50292329
PNG
(CHEMBL240324 | N-(piperidin-1-yl)-2-benzyl-3-(4-ch...)
Show SMILES Clc1ccc(cc1)C1=CC(=NS(=O)(=O)N1Cc1ccccc1)C(=O)NN1CCCCC1 |c:10,t:8|
Show InChI InChI=1S/C22H23ClN4O3S/c23-19-11-9-18(10-12-19)21-15-20(22(28)24-26-13-5-2-6-14-26)25-31(29,30)27(21)16-17-7-3-1-4-8-17/h1,3-4,7-12,15H,2,5-6,13-14,16H2,(H,24,28)
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n/an/an/an/a 1.35E+4n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))		BDBM50292328
PNG
(CHEMBL241567 | N-(1,3,3-trimethylbicyclo[2.2.1]hep...)
Show SMILES CC1(C)C2CCC(C)(C2)C1NC(=O)C1=NS(=O)(=O)N(Cc2ccccc2)C(=C1)c1ccc(Cl)cc1 |w:3.3,9.11,6.6,c:29,t:15,TEB:10:9:4.5:8|
Show InChI InChI=1S/C27H30ClN3O3S/c1-26(2)20-13-14-27(3,16-20)25(26)29-24(32)22-15-23(19-9-11-21(28)12-10-19)31(35(33,34)30-22)17-18-7-5-4-6-8-18/h4-12,15,20,25H,13-14,16-17H2,1-3H3,(H,29,32)
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n/an/an/an/a 1.19E+4n/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated contraction

Bioorg Med Chem 15: 7480-93 (2007)


Article DOI: 10.1016/j.bmc.2007.07.056
BindingDB Entry DOI: 10.7270/Q2M04551
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%