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PubMed code 19435366

Compile data set for download or QSAR
Found 34 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 2


(Homo sapiens (Human))
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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0.600n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258604
PNG
(CHEMBL467896 | N-Cycloheptyl-1-(p-fluorobenzyl)-1,...)
Show SMILES Fc1ccc(Cn2c3ncccc3cc(C(=O)NC3CCCCCC3)c2=O)cc1
Show InChI InChI=1S/C23H24FN3O2/c24-18-11-9-16(10-12-18)15-27-21-17(6-5-13-25-21)14-20(23(27)29)22(28)26-19-7-3-1-2-4-8-19/h5-6,9-14,19H,1-4,7-8,15H2,(H,26,28)
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0.700n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258654
PNG
(CHEMBL466047 | cis-N-(4-Methylcyclohexyl)-1-(p-flu...)
Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |r,wD:4.7,1.0,(32.36,5.84,;31.02,5.07,;29.69,5.84,;28.35,5.07,;28.35,3.54,;29.69,2.76,;31.02,3.53,;27.02,2.76,;25.69,3.53,;25.68,5.07,;24.36,2.76,;23,3.53,;21.67,2.74,;20.33,3.51,;19,2.74,;19,1.19,;20.34,.42,;21.68,1.19,;23.02,.42,;23.02,-1.12,;24.36,-1.88,;24.36,-3.41,;25.69,-4.17,;27.02,-3.4,;28.36,-4.16,;27.01,-1.87,;25.69,-1.11,;24.36,1.2,;25.7,.43,)|
Show InChI InChI=1S/C23H24FN3O2/c1-15-4-10-19(11-5-15)26-22(28)20-13-17-3-2-12-25-21(17)27(23(20)29)14-16-6-8-18(24)9-7-16/h2-3,6-9,12-13,15,19H,4-5,10-11,14H2,1H3,(H,26,28)/t15-,19+
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0.700n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258652
PNG
(CHEMBL466651 | N-(4-Methylcyclohexyl)-1-(p-fluorob...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |(3.5,6.21,;2.17,5.44,;2.17,3.9,;.84,3.13,;-.5,3.91,;-.5,5.44,;.83,6.21,;-1.83,3.14,;-3.17,3.9,;-3.17,5.44,;-4.5,3.13,;-5.85,3.91,;-7.19,3.12,;-8.52,3.88,;-9.85,3.11,;-9.85,1.57,;-8.52,.8,;-7.18,1.56,;-5.84,.8,;-5.83,-.74,;-4.49,-1.5,;-4.49,-3.04,;-3.16,-3.8,;-1.83,-3.02,;-.49,-3.79,;-1.84,-1.5,;-3.16,-.74,;-4.49,1.57,;-3.16,.81,)|
Show InChI InChI=1S/C23H24FN3O2/c1-15-4-10-19(11-5-15)26-22(28)20-13-17-3-2-12-25-21(17)27(23(20)29)14-16-6-8-18(24)9-7-16/h2-3,6-9,12-13,15,19H,4-5,10-11,14H2,1H3,(H,26,28)
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0.900n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258570
PNG
(CHEMBL466223 | N-(4-Methylcyclohexyl)-1-(2-morphol...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCN2CCOCC2)c1=O |(18.12,-5.63,;16.79,-6.4,;16.78,-7.94,;15.46,-8.71,;14.12,-7.93,;14.11,-6.4,;15.45,-5.63,;12.79,-8.71,;11.45,-7.94,;11.45,-6.4,;10.12,-8.71,;8.77,-7.94,;7.43,-8.72,;6.1,-7.96,;4.77,-8.73,;4.77,-10.28,;6.1,-11.05,;7.44,-10.28,;8.78,-11.05,;8.79,-12.59,;7.46,-13.36,;7.46,-14.9,;6.13,-15.67,;6.13,-17.21,;7.46,-17.98,;8.8,-17.21,;8.8,-15.66,;10.13,-10.27,;11.46,-11.03,)|
Show InChI InChI=1S/C22H30N4O3/c1-16-4-6-18(7-5-16)24-21(27)19-15-17-3-2-8-23-20(17)26(22(19)28)10-9-25-11-13-29-14-12-25/h2-3,8,15-16,18H,4-7,9-14H2,1H3,(H,24,27)
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1.90n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258527
PNG
(CHEMBL508336 | N-Cyclohexyl-1-(p-fluorobenzyl)-1,8...)
Show SMILES Fc1ccc(Cn2c3ncccc3cc(C(=O)NC3CCCCC3)c2=O)cc1
Show InChI InChI=1S/C22H22FN3O2/c23-17-10-8-15(9-11-17)14-26-20-16(5-4-12-24-20)13-19(22(26)28)21(27)25-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14H2,(H,25,27)
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2.20n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258605
PNG
(CHEMBL467475 | N-Cycloheptyl-1-(2-morpholin-4-ylet...)
Show SMILES O=C(NC1CCCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
Show InChI InChI=1S/C22H30N4O3/c27-21(24-18-7-3-1-2-4-8-18)19-16-17-6-5-9-23-20(17)26(22(19)28)11-10-25-12-14-29-15-13-25/h5-6,9,16,18H,1-4,7-8,10-15H2,(H,24,27)
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3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258608
PNG
(CHEMBL467681 | cis-N-(4-Methylcyclohexyl)-1-benzyl...)
Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O |r,wD:4.7,1.0,(29.49,-41.69,;28.16,-42.46,;26.82,-41.69,;25.48,-42.46,;25.49,-43.98,;26.83,-44.76,;28.15,-44,;24.15,-44.76,;22.82,-43.99,;22.81,-42.45,;21.49,-44.77,;20.14,-43.99,;18.8,-44.78,;17.47,-44.01,;16.14,-44.78,;16.13,-46.33,;17.47,-47.1,;18.81,-46.33,;20.15,-47.1,;20.15,-48.64,;21.49,-49.4,;21.49,-50.93,;22.82,-51.7,;24.15,-50.92,;24.14,-49.39,;22.82,-48.63,;21.49,-46.32,;22.83,-47.09,)|
Show InChI InChI=1S/C23H25N3O2/c1-16-9-11-19(12-10-16)25-22(27)20-14-18-8-5-13-24-21(18)26(23(20)28)15-17-6-3-2-4-7-17/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,27)/t16-,19+
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5.80n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258606
PNG
(CHEMBL467476 | N-(4-Methylcyclohexyl)-1-benzyl-1,8...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O |(17.99,-33.21,;16.65,-33.98,;16.65,-35.52,;15.32,-36.29,;13.98,-35.51,;13.98,-33.98,;15.32,-33.21,;12.65,-36.28,;11.32,-35.51,;11.31,-33.97,;9.98,-36.29,;8.63,-35.51,;7.3,-36.3,;5.96,-35.54,;4.63,-36.31,;4.63,-37.85,;5.97,-38.62,;7.3,-37.85,;8.65,-38.62,;8.65,-40.16,;9.99,-40.92,;9.99,-42.45,;11.32,-43.22,;12.65,-42.44,;12.64,-40.91,;11.32,-40.16,;9.99,-37.84,;11.33,-38.61,)|
Show InChI InChI=1S/C23H25N3O2/c1-16-9-11-19(12-10-16)25-22(27)20-14-18-8-5-13-24-21(18)26(23(20)28)15-17-6-3-2-4-7-17/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,27)
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7.80n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258525
PNG
(CHEMBL466623 | N-cyclohexyl-1-(2-morpholin-4-yleth...)
Show SMILES O=C(NC1CCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
Show InChI InChI=1S/C21H28N4O3/c26-20(23-17-6-2-1-3-7-17)18-15-16-5-4-8-22-19(16)25(21(18)27)10-9-24-11-13-28-14-12-24/h4-5,8,15,17H,1-3,6-7,9-14H2,(H,23,26)
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7.90n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258653
PNG
(CHEMBL512063 | trans-N-(4-Methylcyclohexyl)-1-(p-f...)
Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |r,wU:4.7,wD:1.0,(18.09,5.74,;16.75,4.97,;15.42,5.74,;14.08,4.97,;14.08,3.44,;15.42,2.67,;16.75,3.43,;12.75,2.67,;11.42,3.44,;11.41,4.98,;10.09,2.66,;8.73,3.44,;7.4,2.65,;6.06,3.42,;4.73,2.64,;4.73,1.1,;6.07,.33,;7.4,1.1,;8.75,.33,;8.75,-1.21,;10.09,-1.97,;10.09,-3.5,;11.42,-4.27,;12.75,-3.49,;14.09,-4.25,;12.74,-1.96,;11.42,-1.2,;10.09,1.11,;11.43,.34,)|
Show InChI InChI=1S/C23H24FN3O2/c1-15-4-10-19(11-5-15)26-22(28)20-13-17-3-2-12-25-21(17)27(23(20)29)14-16-6-8-18(24)9-7-16/h2-3,6-9,12-13,15,19H,4-5,10-11,14H2,1H3,(H,26,28)/t15-,19-
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9n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258604
PNG
(CHEMBL467896 | N-Cycloheptyl-1-(p-fluorobenzyl)-1,...)
Show SMILES Fc1ccc(Cn2c3ncccc3cc(C(=O)NC3CCCCCC3)c2=O)cc1
Show InChI InChI=1S/C23H24FN3O2/c24-18-11-9-16(10-12-18)15-27-21-17(6-5-13-25-21)14-20(23(27)29)22(28)26-19-7-3-1-2-4-8-19/h5-6,9-14,19H,1-4,7-8,15H2,(H,26,28)
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9.60n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258605
PNG
(CHEMBL467475 | N-Cycloheptyl-1-(2-morpholin-4-ylet...)
Show SMILES O=C(NC1CCCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
Show InChI InChI=1S/C22H30N4O3/c27-21(24-18-7-3-1-2-4-8-18)19-16-17-6-5-9-23-20(17)26(22(19)28)11-10-25-12-14-29-15-13-25/h5-6,9,16,18H,1-4,7-8,10-15H2,(H,24,27)
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18n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258572
PNG
(CHEMBL511253 | N-Cycloheptyl-1-benzyl-1,8-naphthyr...)
Show SMILES O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C23H25N3O2/c27-22(25-19-12-6-1-2-7-13-19)20-15-18-11-8-14-24-21(18)26(23(20)28)16-17-9-4-3-5-10-17/h3-5,8-11,14-15,19H,1-2,6-7,12-13,16H2,(H,25,27)
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22n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258526
PNG
(CHEMBL446993 | N-Cyclohexyl-1-benzyl-1,8-naphthyri...)
Show SMILES O=C(NC1CCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H23N3O2/c26-21(24-18-11-5-2-6-12-18)19-14-17-10-7-13-23-20(17)25(22(19)27)15-16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,24,26)
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31n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258607
PNG
(CHEMBL467680 | trans-N-(4-Methylcyclohexyl)-1-benz...)
Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O |r,wU:4.7,wD:1.0,(31.87,-31.58,;30.54,-32.34,;29.2,-31.57,;27.86,-32.35,;27.87,-33.87,;29.21,-34.65,;30.53,-33.89,;26.53,-34.65,;25.2,-33.88,;25.19,-32.34,;23.87,-34.66,;22.52,-33.88,;21.18,-34.67,;19.85,-33.9,;18.52,-34.67,;18.51,-36.22,;19.85,-36.99,;21.19,-36.22,;22.53,-36.99,;22.53,-38.53,;23.87,-39.29,;23.87,-40.82,;25.2,-41.59,;26.53,-40.81,;26.52,-39.28,;25.2,-38.52,;23.87,-36.21,;25.21,-36.98,)|
Show InChI InChI=1S/C23H25N3O2/c1-16-9-11-19(12-10-16)25-22(27)20-14-18-8-5-13-24-21(18)26(23(20)28)15-17-6-3-2-4-7-17/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,27)/t16-,19-
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39.8n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258527
PNG
(CHEMBL508336 | N-Cyclohexyl-1-(p-fluorobenzyl)-1,8...)
Show SMILES Fc1ccc(Cn2c3ncccc3cc(C(=O)NC3CCCCC3)c2=O)cc1
Show InChI InChI=1S/C22H22FN3O2/c23-17-10-8-15(9-11-17)14-26-20-16(5-4-12-24-20)13-19(22(26)28)21(27)25-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14H2,(H,25,27)
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56n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258571
PNG
(CHEMBL466429 | N-(4-Fluorophenylethyl)-1-benzyl-1,...)
Show SMILES Fc1ccc(CCNC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)cc1
Show InChI InChI=1S/C24H20FN3O2/c25-20-10-8-17(9-11-20)12-14-27-23(29)21-15-19-7-4-13-26-22(19)28(24(21)30)16-18-5-2-1-3-6-18/h1-11,13,15H,12,14,16H2,(H,27,29)
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69.8n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258569
PNG
(CHEMBL513298 | N-Cyclohexyl-1-butyl-1,8-naphthyrid...)
Show SMILES CCCCn1c2ncccc2cc(C(=O)NC2CCCCC2)c1=O
Show InChI InChI=1S/C19H25N3O2/c1-2-3-12-22-17-14(8-7-11-20-17)13-16(19(22)24)18(23)21-15-9-5-4-6-10-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,21,23)
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70n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258652
PNG
(CHEMBL466651 | N-(4-Methylcyclohexyl)-1-(p-fluorob...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |(3.5,6.21,;2.17,5.44,;2.17,3.9,;.84,3.13,;-.5,3.91,;-.5,5.44,;.83,6.21,;-1.83,3.14,;-3.17,3.9,;-3.17,5.44,;-4.5,3.13,;-5.85,3.91,;-7.19,3.12,;-8.52,3.88,;-9.85,3.11,;-9.85,1.57,;-8.52,.8,;-7.18,1.56,;-5.84,.8,;-5.83,-.74,;-4.49,-1.5,;-4.49,-3.04,;-3.16,-3.8,;-1.83,-3.02,;-.49,-3.79,;-1.84,-1.5,;-3.16,-.74,;-4.49,1.57,;-3.16,.81,)|
Show InChI InChI=1S/C23H24FN3O2/c1-15-4-10-19(11-5-15)26-22(28)20-13-17-3-2-12-25-21(17)27(23(20)29)14-16-6-8-18(24)9-7-16/h2-3,6-9,12-13,15,19H,4-5,10-11,14H2,1H3,(H,26,28)
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200n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258654
PNG
(CHEMBL466047 | cis-N-(4-Methylcyclohexyl)-1-(p-flu...)
Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |r,wD:4.7,1.0,(32.36,5.84,;31.02,5.07,;29.69,5.84,;28.35,5.07,;28.35,3.54,;29.69,2.76,;31.02,3.53,;27.02,2.76,;25.69,3.53,;25.68,5.07,;24.36,2.76,;23,3.53,;21.67,2.74,;20.33,3.51,;19,2.74,;19,1.19,;20.34,.42,;21.68,1.19,;23.02,.42,;23.02,-1.12,;24.36,-1.88,;24.36,-3.41,;25.69,-4.17,;27.02,-3.4,;28.36,-4.16,;27.01,-1.87,;25.69,-1.11,;24.36,1.2,;25.7,.43,)|
Show InChI InChI=1S/C23H24FN3O2/c1-15-4-10-19(11-5-15)26-22(28)20-13-17-3-2-12-25-21(17)27(23(20)29)14-16-6-8-18(24)9-7-16/h2-3,6-9,12-13,15,19H,4-5,10-11,14H2,1H3,(H,26,28)/t15-,19+
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200n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258653
PNG
(CHEMBL512063 | trans-N-(4-Methylcyclohexyl)-1-(p-f...)
Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |r,wU:4.7,wD:1.0,(18.09,5.74,;16.75,4.97,;15.42,5.74,;14.08,4.97,;14.08,3.44,;15.42,2.67,;16.75,3.43,;12.75,2.67,;11.42,3.44,;11.41,4.98,;10.09,2.66,;8.73,3.44,;7.4,2.65,;6.06,3.42,;4.73,2.64,;4.73,1.1,;6.07,.33,;7.4,1.1,;8.75,.33,;8.75,-1.21,;10.09,-1.97,;10.09,-3.5,;11.42,-4.27,;12.75,-3.49,;14.09,-4.25,;12.74,-1.96,;11.42,-1.2,;10.09,1.11,;11.43,.34,)|
Show InChI InChI=1S/C23H24FN3O2/c1-15-4-10-19(11-5-15)26-22(28)20-13-17-3-2-12-25-21(17)27(23(20)29)14-16-6-8-18(24)9-7-16/h2-3,6-9,12-13,15,19H,4-5,10-11,14H2,1H3,(H,26,28)/t15-,19-
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300n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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437n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258525
PNG
(CHEMBL466623 | N-cyclohexyl-1-(2-morpholin-4-yleth...)
Show SMILES O=C(NC1CCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
Show InChI InChI=1S/C21H28N4O3/c26-20(23-17-6-2-1-3-7-17)18-15-16-5-4-8-22-19(16)25(21(18)27)10-9-24-11-13-28-14-12-24/h4-5,8,15,17H,1-3,6-7,9-14H2,(H,23,26)
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560n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258526
PNG
(CHEMBL446993 | N-Cyclohexyl-1-benzyl-1,8-naphthyri...)
Show SMILES O=C(NC1CCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H23N3O2/c26-21(24-18-11-5-2-6-12-18)19-14-17-10-7-13-23-20(17)25(22(19)27)15-16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,24,26)
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560n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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677n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258572
PNG
(CHEMBL511253 | N-Cycloheptyl-1-benzyl-1,8-naphthyr...)
Show SMILES O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C23H25N3O2/c27-22(25-19-12-6-1-2-7-13-19)20-15-18-11-8-14-24-21(18)26(23(20)28)16-17-9-4-3-5-10-17/h3-5,8-11,14-15,19H,1-2,6-7,12-13,16H2,(H,25,27)
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960n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258570
PNG
(CHEMBL466223 | N-(4-Methylcyclohexyl)-1-(2-morphol...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCN2CCOCC2)c1=O |(18.12,-5.63,;16.79,-6.4,;16.78,-7.94,;15.46,-8.71,;14.12,-7.93,;14.11,-6.4,;15.45,-5.63,;12.79,-8.71,;11.45,-7.94,;11.45,-6.4,;10.12,-8.71,;8.77,-7.94,;7.43,-8.72,;6.1,-7.96,;4.77,-8.73,;4.77,-10.28,;6.1,-11.05,;7.44,-10.28,;8.78,-11.05,;8.79,-12.59,;7.46,-13.36,;7.46,-14.9,;6.13,-15.67,;6.13,-17.21,;7.46,-17.98,;8.8,-17.21,;8.8,-15.66,;10.13,-10.27,;11.46,-11.03,)|
Show InChI InChI=1S/C22H30N4O3/c1-16-4-6-18(7-5-16)24-21(27)19-15-17-3-2-8-23-20(17)26(22(19)28)10-9-25-11-13-29-14-12-25/h2-3,8,15-16,18H,4-7,9-14H2,1H3,(H,24,27)
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1.00E+3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258608
PNG
(CHEMBL467681 | cis-N-(4-Methylcyclohexyl)-1-benzyl...)
Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O |r,wD:4.7,1.0,(29.49,-41.69,;28.16,-42.46,;26.82,-41.69,;25.48,-42.46,;25.49,-43.98,;26.83,-44.76,;28.15,-44,;24.15,-44.76,;22.82,-43.99,;22.81,-42.45,;21.49,-44.77,;20.14,-43.99,;18.8,-44.78,;17.47,-44.01,;16.14,-44.78,;16.13,-46.33,;17.47,-47.1,;18.81,-46.33,;20.15,-47.1,;20.15,-48.64,;21.49,-49.4,;21.49,-50.93,;22.82,-51.7,;24.15,-50.92,;24.14,-49.39,;22.82,-48.63,;21.49,-46.32,;22.83,-47.09,)|
Show InChI InChI=1S/C23H25N3O2/c1-16-9-11-19(12-10-16)25-22(27)20-14-18-8-5-13-24-21(18)26(23(20)28)15-17-6-3-2-4-7-17/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,27)/t16-,19+
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1.52E+3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258606
PNG
(CHEMBL467476 | N-(4-Methylcyclohexyl)-1-benzyl-1,8...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O |(17.99,-33.21,;16.65,-33.98,;16.65,-35.52,;15.32,-36.29,;13.98,-35.51,;13.98,-33.98,;15.32,-33.21,;12.65,-36.28,;11.32,-35.51,;11.31,-33.97,;9.98,-36.29,;8.63,-35.51,;7.3,-36.3,;5.96,-35.54,;4.63,-36.31,;4.63,-37.85,;5.97,-38.62,;7.3,-37.85,;8.65,-38.62,;8.65,-40.16,;9.99,-40.92,;9.99,-42.45,;11.32,-43.22,;12.65,-42.44,;12.64,-40.91,;11.32,-40.16,;9.99,-37.84,;11.33,-38.61,)|
Show InChI InChI=1S/C23H25N3O2/c1-16-9-11-19(12-10-16)25-22(27)20-14-18-8-5-13-24-21(18)26(23(20)28)15-17-6-3-2-4-7-17/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,27)
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1.60E+3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258607
PNG
(CHEMBL467680 | trans-N-(4-Methylcyclohexyl)-1-benz...)
Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O |r,wU:4.7,wD:1.0,(31.87,-31.58,;30.54,-32.34,;29.2,-31.57,;27.86,-32.35,;27.87,-33.87,;29.21,-34.65,;30.53,-33.89,;26.53,-34.65,;25.2,-33.88,;25.19,-32.34,;23.87,-34.66,;22.52,-33.88,;21.18,-34.67,;19.85,-33.9,;18.52,-34.67,;18.51,-36.22,;19.85,-36.99,;21.19,-36.22,;22.53,-36.99,;22.53,-38.53,;23.87,-39.29,;23.87,-40.82,;25.2,-41.59,;26.53,-40.81,;26.52,-39.28,;25.2,-38.52,;23.87,-36.21,;25.21,-36.98,)|
Show InChI InChI=1S/C23H25N3O2/c1-16-9-11-19(12-10-16)25-22(27)20-14-18-8-5-13-24-21(18)26(23(20)28)15-17-6-3-2-4-7-17/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,27)/t16-,19-
PDB

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UniChem
Article
PubMed
5.26E+3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258569
PNG
(CHEMBL513298 | N-Cyclohexyl-1-butyl-1,8-naphthyrid...)
Show SMILES CCCCn1c2ncccc2cc(C(=O)NC2CCCCC2)c1=O
Show InChI InChI=1S/C19H25N3O2/c1-2-3-12-22-17-14(8-7-11-20-17)13-16(19(22)24)18(23)21-15-9-5-4-6-10-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,21,23)
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5.60E+3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50258571
PNG
(CHEMBL466429 | N-(4-Fluorophenylethyl)-1-benzyl-1,...)
Show SMILES Fc1ccc(CCNC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)cc1
Show InChI InChI=1S/C24H20FN3O2/c25-20-10-8-17(9-11-20)12-14-27-23(29)21-15-19-7-4-13-26-22(19)28(24(21)30)16-18-5-2-1-3-6-18/h1-11,13,15H,12,14,16H2,(H,27,29)
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6.95E+3n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells


J Med Chem 52: 3644-51 (2009)


Article DOI: 10.1021/jm801563d
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%