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PubMed code 21316962

Compile data set for download or QSAR
Found 31 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))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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PubMed
0.316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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PubMed
0.316n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50416472
PNG
(CHEMBL1209708)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1C[C@H](C)N(C)[C@H](C)C1
Show InChI InChI=1S/C24H35N3O2/c1-17-13-27(14-18(2)25(17)3)24(28)21-16-26(15-19-9-6-5-7-10-19)23-20(21)11-8-12-22(23)29-4/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/t17-,18+
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0.794n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50416472
PNG
(CHEMBL1209708)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1C[C@H](C)N(C)[C@H](C)C1
Show InChI InChI=1S/C24H35N3O2/c1-17-13-27(14-18(2)25(17)3)24(28)21-16-26(15-19-9-6-5-7-10-19)23-20(21)11-8-12-22(23)29-4/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/t17-,18+
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1.26n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
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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2.51n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418012
PNG
(CHEMBL1682272)
Show SMILES CN(CC(N)=O)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-25(11-17(22)27)12-18-23-20(24-29-18)15-10-26(9-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,10,13H,5-9,11-12H2,1H3,(H2,22,27)
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3.98n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50418012
PNG
(CHEMBL1682272)
Show SMILES CN(CC(N)=O)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-25(11-17(22)27)12-18-23-20(24-29-18)15-10-26(9-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,10,13H,5-9,11-12H2,1H3,(H2,22,27)
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6.31n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
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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12.6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50418012
PNG
(CHEMBL1682272)
Show SMILES CN(CC(N)=O)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-25(11-17(22)27)12-18-23-20(24-29-18)15-10-26(9-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,10,13H,5-9,11-12H2,1H3,(H2,22,27)
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3.16E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG channel in HEK293 cells


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418022
PNG
(CHEMBL1682270)
Show SMILES COCCN(C)Cc1nc(ns1)-c1cn(CC2CCS(=O)(=O)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H27ClN4O3S2/c1-25(8-9-29-2)14-19-23-21(24-30-19)17-13-26(20-16(17)4-3-5-18(20)22)12-15-6-10-31(27,28)11-7-15/h3-5,13,15H,6-12,14H2,1-2H3
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n/an/an/an/a 200n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418006
PNG
(CHEMBL1682265)
Show SMILES OC(=O)C1CCCN1Cc1nc(ns1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H25ClN4O3S/c23-17-4-1-3-15-16(12-27(20(15)17)11-14-6-9-30-10-7-14)21-24-19(31-25-21)13-26-8-2-5-18(26)22(28)29/h1,3-4,12,14,18H,2,5-11,13H2,(H,28,29)
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n/an/an/an/a 158n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50380719
PNG
(CHEMBL1682275)
Show SMILES OCCNC(=O)C1CCN(Cc2nc(no2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)CC1
Show InChI InChI=1S/C25H32ClN5O4/c26-21-3-1-2-19-20(15-31(23(19)21)14-17-6-12-34-13-7-17)24-28-22(35-29-24)16-30-9-4-18(5-10-30)25(33)27-8-11-32/h1-3,15,17-18,32H,4-14,16H2,(H,27,33)
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n/an/an/an/a 126n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418023
PNG
(CHEMBL1682276)
Show SMILES COCC(=O)NCc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H23ClN4O4/c1-27-12-17(26)22-9-18-23-20(24-29-18)15-11-25(10-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,11,13H,5-10,12H2,1H3,(H,22,26)
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n/an/an/an/a 200n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418016
PNG
(CHEMBL1682261)
Show SMILES Clc1cccc2c(cn(CC3CCCCC3)c12)-c1nsc(CN2CCCC2)n1
Show InChI InChI=1S/C22H27ClN4S/c23-19-10-6-9-17-18(14-27(21(17)19)13-16-7-2-1-3-8-16)22-24-20(28-25-22)15-26-11-4-5-12-26/h6,9-10,14,16H,1-5,7-8,11-13,15H2
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n/an/an/an/a 15.8n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418021
PNG
(CHEMBL1682274)
Show SMILES CN(Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12)[C@@H](CO)C(N)=O
Show InChI InChI=1S/C21H26ClN5O4/c1-26(17(12-28)20(23)29)11-18-24-21(25-31-18)15-10-27(9-13-5-7-30-8-6-13)19-14(15)3-2-4-16(19)22/h2-4,10,13,17,28H,5-9,11-12H2,1H3,(H2,23,29)/t17-/m0/s1
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n/an/an/an/a 251n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
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 50.1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418011
PNG
(CHEMBL1682273)
Show SMILES CN(CC(=O)NCCO)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClN5O4/c1-27(13-19(30)24-7-8-29)14-20-25-22(26-32-20)17-12-28(11-15-5-9-31-10-6-15)21-16(17)3-2-4-18(21)23/h2-4,12,15,29H,5-11,13-14H2,1H3,(H,24,30)
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n/an/an/an/a 50.1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418020
PNG
(CHEMBL1682266)
Show SMILES NC(=O)CNC(=O)[C@@H]1CCCN1Cc1nc(ns1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C24H29ClN6O3S/c25-18-4-1-3-16-17(13-31(22(16)18)12-15-6-9-34-10-7-15)23-28-21(35-29-23)14-30-8-2-5-19(30)24(33)27-11-20(26)32/h1,3-4,13,15,19H,2,5-12,14H2,(H2,26,32)(H,27,33)/t19-/m0/s1
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n/an/an/an/a 398n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418010
PNG
(CHEMBL1682268)
Show SMILES COCCN(Cc1nc(ns1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12)S(C)(=O)=O
Show InChI InChI=1S/C21H27ClN4O4S2/c1-29-11-8-26(32(2,27)28)14-19-23-21(24-31-19)17-13-25(12-15-6-9-30-10-7-15)20-16(17)4-3-5-18(20)22/h3-5,13,15H,6-12,14H2,1-2H3
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n/an/an/an/a 79.4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50416472
PNG
(CHEMBL1209708)
Show SMILES COc1cccc2c(cn(CC3CCCCC3)c12)C(=O)N1C[C@H](C)N(C)[C@H](C)C1
Show InChI InChI=1S/C24H35N3O2/c1-17-13-27(14-18(2)25(17)3)24(28)21-16-26(15-19-9-6-5-7-10-19)23-20(21)11-8-12-22(23)29-4/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/t17-,18+
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n/an/an/an/a 25.1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418014
PNG
(CHEMBL1682262)
Show SMILES Clc1cccc2c(cn(CC3CCOCC3)c12)-c1nsc(CN2CCCC2)n1
Show InChI InChI=1S/C21H25ClN4OS/c22-18-5-3-4-16-17(13-26(20(16)18)12-15-6-10-27-11-7-15)21-23-19(28-24-21)14-25-8-1-2-9-25/h3-5,13,15H,1-2,6-12,14H2
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n/an/an/an/a 19.9n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418019
PNG
(CHEMBL1682263)
Show SMILES CC(=O)N[C@@H]1CCN(Cc2nc(ns2)-c2cn(CC3CCOCC3)c3c(Cl)cccc23)C1
Show InChI InChI=1S/C23H28ClN5O2S/c1-15(30)25-17-5-8-28(12-17)14-21-26-23(27-32-21)19-13-29(11-16-6-9-31-10-7-16)22-18(19)3-2-4-20(22)24/h2-4,13,16-17H,5-12,14H2,1H3,(H,25,30)/t17-/m1/s1
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n/an/an/an/a 794n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418018
PNG
(CHEMBL1682277)
Show SMILES CCNC(=O)NCc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-2-22-20(27)23-10-17-24-19(25-29-17)15-12-26(11-13-6-8-28-9-7-13)18-14(15)4-3-5-16(18)21/h3-5,12-13H,2,6-11H2,1H3,(H2,22,23,27)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418017
PNG
(CHEMBL1682264)
Show SMILES OC[C@H]1CCCN1Cc1nc(ns1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H27ClN4O2S/c23-19-5-1-4-17-18(12-27(21(17)19)11-15-6-9-29-10-7-15)22-24-20(30-25-22)13-26-8-2-3-16(26)14-28/h1,4-5,12,15-16,28H,2-3,6-11,13-14H2/t16-/m1/s1
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n/an/an/an/a 15.8n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418015
PNG
(CHEMBL1682269)
Show SMILES CS(=O)(=O)N(CCO)Cc1nc(ns1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H25ClN4O4S2/c1-31(27,28)25(7-8-26)13-18-22-20(23-30-18)16-12-24(11-14-5-9-29-10-6-14)19-15(16)3-2-4-17(19)21/h2-4,12,14,26H,5-11,13H2,1H3
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n/an/an/an/a 19.9n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418008
PNG
(CHEMBL1681794)
Show SMILES COCCN(C)Cc1nc(ns1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H27ClN4O2S/c1-25(8-11-27-2)14-19-23-21(24-29-19)17-13-26(12-15-6-9-28-10-7-15)20-16(17)4-3-5-18(20)22/h3-5,13,15H,6-12,14H2,1-2H3
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n/an/an/an/a 79.4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418007
PNG
(CHEMBL1682271)
Show SMILES Clc1cccc2c(cn(CC3CCOCC3)c12)-c1noc(CN2CCCC2)n1
Show InChI InChI=1S/C21H25ClN4O2/c22-18-5-3-4-16-17(13-26(20(16)18)12-15-6-10-27-11-7-15)21-23-19(28-24-21)14-25-8-1-2-9-25/h3-5,13,15H,1-2,6-12,14H2
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n/an/an/an/a 100n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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n/an/an/an/a 19.9n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418009
PNG
(CHEMBL1682267)
Show SMILES CN(CCO)Cc1nc(ns1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H25ClN4O2S/c1-24(7-8-26)13-18-22-20(23-28-18)16-12-25(11-14-5-9-27-10-6-14)19-15(16)3-2-4-17(19)21/h2-4,12,14,26H,5-11,13H2,1H3
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n/an/an/an/a 79.4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418012
PNG
(CHEMBL1682272)
Show SMILES CN(CC(N)=O)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H24ClN5O3/c1-25(11-17(22)27)12-18-23-20(24-29-18)15-10-26(9-13-5-7-28-8-6-13)19-14(15)3-2-4-16(19)21/h2-4,10,13H,5-9,11-12H2,1H3,(H2,22,27)
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n/an/an/an/a 39.8n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50418013
PNG
(CHEMBL1682278)
Show SMILES CN(C)S(=O)(=O)N(C)Cc1nc(no1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C20H26ClN5O4S/c1-24(2)31(27,28)25(3)13-18-22-20(23-30-18)16-12-26(11-14-7-9-29-10-8-14)19-15(16)5-4-6-17(19)21/h4-6,12,14H,7-11,13H2,1-3H3
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n/an/an/an/a 31.6n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 1748-53 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.082
BindingDB Entry DOI: 10.7270/Q2HD7WWG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%