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Compile Data Set for Download or QSAR

Found 24 hits of ki for UniProtKB: P21554   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50214798
PNG
(CHEMBL330379)
Show SMILES [H][C@@]12CC(C)=CC[C@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)C(C)C1CCCC1 |c:4|
Show InChI InChI=1S/C25H36O2/c1-15-10-11-21-20(12-15)24-22(26)13-19(14-23(24)27-25(21,4)5)17(3)16(2)18-8-6-7-9-18/h10,13-14,16-18,20-21,26H,6-9,11-12H2,1-5H3/t16?,17?,20-,21+/m1/s1
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0.460n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of compound for the cannabinoid brain receptor was determined by measuring its ability to displace [3H]CP-55940 from its binding site in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TQ63Q7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50214795
PNG
(CHEMBL317086)
Show SMILES [H][C@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)C(C)C1CCCC1 |c:4|
Show InChI InChI=1S/C25H36O2/c1-15-10-11-21-20(12-15)24-22(26)13-19(14-23(24)27-25(21,4)5)17(3)16(2)18-8-6-7-9-18/h10,13-14,16-18,20-21,26H,6-9,11-12H2,1-5H3/t16?,17?,20-,21+/m0/s1
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0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of compound for the cannabinoid brain receptor was determined by measuring its ability to displace [3H]CP-55940 from its binding site in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TQ63Q7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.730n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of compound for the cannabinoid brain receptor was determined by measuring its ability to displace [3H]CP-55940 from its binding site in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TQ63Q7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:17|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
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0.770n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of compound for the cannabinoid brain receptor was determined by measuring its ability to displace [3H]CP-55940 from its binding site in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TQ63Q7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50214797
PNG
(CHEMBL328588)
Show SMILES [H][C@]12CC(C)=CC[C@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)C(C)C1CCCC1 |c:4|
Show InChI InChI=1S/C25H36O2/c1-15-10-11-21-20(12-15)24-22(26)13-19(14-23(24)27-25(21,4)5)17(3)16(2)18-8-6-7-9-18/h10,13-14,16-18,20-21,26H,6-9,11-12H2,1-5H3/t16?,17?,20-,21-/m0/s1
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0.810n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of compound for the cannabinoid brain receptor was determined by measuring its ability to displace [3H]CP-55940 from its binding site in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TQ63Q7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50214796
PNG
(CHEMBL328108)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)C(C)C1CCCC1 |c:4|
Show InChI InChI=1S/C25H36O2/c1-15-10-11-21-20(12-15)24-22(26)13-19(14-23(24)27-25(21,4)5)17(3)16(2)18-8-6-7-9-18/h10,13-14,16-18,20-21,26H,6-9,11-12H2,1-5H3/t16?,17?,20-,21-/m1/s1
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0.840n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of compound for the cannabinoid brain receptor was determined by measuring its ability to displace [3H]CP-55940 from its binding site in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TQ63Q7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(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 |r|
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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Article
0.924n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50284000
PNG
((2-Methyl-1-pentyl-1H-indol-3-yl)-naphthalen-1-yl-...)
Show SMILES CCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(22)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3
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Article
9.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469722
PNG
(CHEMBL348654)
Show SMILES CCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H23NO/c1-3-4-16-25-17(2)23(21-13-7-8-15-22(21)25)24(26)20-14-9-11-18-10-5-6-12-19(18)20/h5-15H,3-4,16H2,1-2H3
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22n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(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 |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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Article
24n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469724
PNG
(CHEMBL152187)
Show SMILES CCCCCC(C)n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H29NO/c1-4-5-6-12-19(2)28-20(3)26(24-16-9-10-18-25(24)28)27(29)23-17-11-14-21-13-7-8-15-22(21)23/h7-11,13-19H,4-6,12H2,1-3H3
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33n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11|
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
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Article
41n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50067734
PNG
((-)-(6aR-trans)-6,6,9-trimethyl-3-pentyl-6a,7,10,1...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1
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44n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of compound for the cannabinoid brain receptor was determined by measuring its ability to displace [3H]CP-55940 from its binding site in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TQ63Q7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469721
PNG
(CHEMBL348715)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCC1CCCCC1
Show InChI InChI=1S/C28H29NO/c1-20-27(28(30)24-16-9-13-22-12-5-6-14-23(22)24)25-15-7-8-17-26(25)29(20)19-18-21-10-3-2-4-11-21/h5-9,12-17,21H,2-4,10-11,18-19H2,1H3
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Article
46n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469729
PNG
(CHEMBL436268)
Show SMILES CCCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C26H27NO/c1-3-4-5-10-18-27-19(2)25(23-15-8-9-17-24(23)27)26(28)22-16-11-13-20-12-6-7-14-21(20)22/h6-9,11-17H,3-5,10,18H2,1-2H3
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48n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469726
PNG
(CHEMBL152801)
Show SMILES CCCCC[C@H](C)n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H29NO/c1-4-5-6-12-19(2)28-20(3)26(24-16-9-10-18-25(24)28)27(29)23-17-11-14-21-13-7-8-15-22(21)23/h7-11,13-19H,4-6,12H2,1-3H3/t19-/m0/s1
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72n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469725
PNG
(CHEMBL423585)
Show SMILES CCCCC[C@@H](C)n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H29NO/c1-4-5-6-12-19(2)28-20(3)26(24-16-9-10-18-25(24)28)27(29)23-17-11-14-21-13-7-8-15-22(21)23/h7-11,13-19H,4-6,12H2,1-3H3/t19-/m1/s1
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81n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM21282
PNG
(2-methyl-3-(naphthalen-1-ylcarbonyl)-1-propyl-1H-i...)
Show SMILES CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H21NO/c1-3-15-24-16(2)22(20-12-6-7-14-21(20)24)23(25)19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15H2,1-2H3
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Article
164n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50069269
PNG
((R)-octan-2-yl 4-bromo-3-oxobutanoate | 4-Bromo-3-...)
Show SMILES CCCCCC[C@@H](C)OC(=O)CC(=O)CBr
Show InChI InChI=1S/C12H21BrO3/c1-3-4-5-6-7-10(2)16-12(15)8-11(14)9-13/h10H,3-9H2,1-2H3/t10-/m1/s1
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Article
PubMed
800n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Binding affinity for Cannabinoid receptor


J Med Chem 48: 5059-87 (2005)


Article DOI: 10.1021/jm058183t
BindingDB Entry DOI: 10.7270/Q2J96753
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50159788
PNG
(CHEMBL3786973)
Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC2(CCCC2)C=N1 |c:24|
Show InChI InChI=1S/C16H23N5O2S/c1-2-18-15(21-12-16(11-19-21)9-3-4-10-16)20-24(22,23)14-7-5-13(17)6-8-14/h5-8,11H,2-4,9-10,12,17H2,1H3,(H,18,20)
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>1.00E+3n/an/an/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to Cannabinoid receptor (unknown origin)


Bioorg Med Chem Lett 26: 1605-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469727
PNG
(CHEMBL265505)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCc1ccccc1
Show InChI InChI=1S/C28H23NO/c1-20-27(28(30)24-16-9-13-22-12-5-6-14-23(22)24)25-15-7-8-17-26(25)29(20)19-18-21-10-3-2-4-11-21/h2-17H,18-19H2,1H3
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1.25E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469728
PNG
(CHEMBL152030)
Show SMILES CC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12
Show InChI InChI=1S/C17H22N2O2/c1-13-17(14(2)20)15-5-3-4-6-16(15)19(13)8-7-18-9-11-21-12-10-18/h3-6H,7-12H2,1-2H3
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TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469730
PNG
(CHEMBL153116)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6](=O)-c1c(-[#6])n(-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)c2ccccc12
Show InChI InChI=1S/C20H26N2O2/c1-15(2)14-19(23)20-16(3)22(18-7-5-4-6-17(18)20)9-8-21-10-12-24-13-11-21/h4-7,14H,8-13H2,1-3H3
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TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Homo sapiens (Human))
BDBM50469723
PNG
(CHEMBL152814)
Show SMILES CCCCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H29NO/c1-3-4-5-6-11-19-28-20(2)26(24-16-9-10-18-25(24)28)27(29)23-17-12-14-21-13-7-8-15-22(21)23/h7-10,12-18H,3-6,11,19H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity was determined in vitro against cannabinoid receptor by ability to displace [3H]CP-55940


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80155-4
BindingDB Entry DOI: 10.7270/Q24M978Z
More data for this
Ligand-Target Pair