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PubMed code 21880487

Compile data set for download or QSAR
Found 21 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))
BDBM50354843
PNG
(BAY-387271 | CHEMBL1668508)
Show SMILES OC[C@@H]1Cc2cccc(Oc3cccc(OS(=O)(=O)CCCC(F)(F)F)c3)c2C1 |r|
Show InChI InChI=1S/C20H21F3O5S/c21-20(22,23)8-3-9-29(25,26)28-17-6-2-5-16(12-17)27-19-7-1-4-15-10-14(13-24)11-18(15)19/h1-2,4-7,12,14,24H,3,8-11,13H2/t14-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CB1 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM86514
PNG
(BAY 59-3074 | CAS_406205-74-1 | CHEMBL1354658)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1
Show InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
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45.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]BAY-38-7271 from recombinant human CB2 receptor expressed in CHO cells after 90 mins by scintillation counting


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM86514
PNG
(BAY 59-3074 | CAS_406205-74-1 | CHEMBL1354658)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1
Show InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
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45.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM86514
PNG
(BAY 59-3074 | CAS_406205-74-1 | CHEMBL1354658)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1
Show InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
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48.3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]BAY-38-7271 from CB1 receptor in human brain cortex membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM86514
PNG
(BAY 59-3074 | CAS_406205-74-1 | CHEMBL1354658)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1
Show InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
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55.4n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]BAY-38-7271 from CB1 receptor in Wistar rat brain membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM86514
PNG
(BAY 59-3074 | CAS_406205-74-1 | CHEMBL1354658)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1
Show InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
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55.4n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50354847
PNG
(CHEMBL1834525)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2c1oc1c(C#N)c(ccc21)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)7-2-8-30(26,27)29-14-4-1-3-10-11-5-6-13(18(22,23)24)12(9-25)15(11)28-16(10)14/h1,3-6H,2,7-8H2
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253n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50354846
PNG
(CHEMBL1834524)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1ccc2c(c1)oc1c(C#N)c(ccc21)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)6-1-7-30(26,27)29-10-2-3-11-12-4-5-14(18(22,23)24)13(9-25)16(12)28-15(11)8-10/h2-5,8H,1,6-7H2
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317n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50354846
PNG
(CHEMBL1834524)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1ccc2c(c1)oc1c(C#N)c(ccc21)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)6-1-7-30(26,27)29-10-2-3-11-12-4-5-14(18(22,23)24)13(9-25)16(12)28-15(11)8-10/h2-5,8H,1,6-7H2
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339n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50354847
PNG
(CHEMBL1834525)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2c1oc1c(C#N)c(ccc21)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)7-2-8-30(26,27)29-14-4-1-3-10-11-5-6-13(18(22,23)24)12(9-25)15(11)28-16(10)14/h1,3-6H,2,7-8H2
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410n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50354844
PNG
(CHEMBL1834522)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2oc3c(C#N)c(ccc3c12)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)7-2-8-30(26,27)29-14-4-1-3-13-15(14)10-5-6-12(18(22,23)24)11(9-25)16(10)28-13/h1,3-6H,2,7-8H2
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676n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50354846
PNG
(CHEMBL1834524)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1ccc2c(c1)oc1c(C#N)c(ccc21)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)6-1-7-30(26,27)29-10-2-3-11-12-4-5-14(18(22,23)24)13(9-25)16(12)28-15(11)8-10/h2-5,8H,1,6-7H2
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1.06E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50354848
PNG
(CHEMBL1834526)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2Cc3ccc(c(C#N)c3Oc12)C(F)(F)F
Show InChI InChI=1S/C19H13F6NO4S/c20-18(21,22)7-2-8-31(27,28)30-15-4-1-3-11-9-12-5-6-14(19(23,24)25)13(10-26)16(12)29-17(11)15/h1,3-6H,2,7-9H2
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1.13E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50354848
PNG
(CHEMBL1834526)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2Cc3ccc(c(C#N)c3Oc12)C(F)(F)F
Show InChI InChI=1S/C19H13F6NO4S/c20-18(21,22)7-2-8-31(27,28)30-15-4-1-3-11-9-12-5-6-14(19(23,24)25)13(10-26)16(12)29-17(11)15/h1,3-6H,2,7-9H2
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1.16E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50354845
PNG
(CHEMBL1834523)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1ccc2oc3c(C#N)c(ccc3c2c1)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)6-1-7-30(26,27)29-10-2-5-15-12(8-10)11-3-4-14(18(22,23)24)13(9-25)16(11)28-15/h2-5,8H,1,6-7H2
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1.71E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50354844
PNG
(CHEMBL1834522)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2oc3c(C#N)c(ccc3c12)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)7-2-8-30(26,27)29-14-4-1-3-13-15(14)10-5-6-12(18(22,23)24)11(9-25)16(10)28-13/h1,3-6H,2,7-8H2
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1.81E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50354844
PNG
(CHEMBL1834522)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2oc3c(C#N)c(ccc3c12)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)7-2-8-30(26,27)29-14-4-1-3-13-15(14)10-5-6-12(18(22,23)24)11(9-25)16(10)28-13/h1,3-6H,2,7-8H2
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1.90E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50354847
PNG
(CHEMBL1834525)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2c1oc1c(C#N)c(ccc21)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)7-2-8-30(26,27)29-14-4-1-3-10-11-5-6-13(18(22,23)24)12(9-25)15(11)28-16(10)14/h1,3-6H,2,7-8H2
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2.28E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50354845
PNG
(CHEMBL1834523)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1ccc2oc3c(C#N)c(ccc3c2c1)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)6-1-7-30(26,27)29-10-2-5-15-12(8-10)11-3-4-14(18(22,23)24)13(9-25)16(11)28-15/h2-5,8H,1,6-7H2
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2.53E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50354845
PNG
(CHEMBL1834523)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1ccc2oc3c(C#N)c(ccc3c2c1)C(F)(F)F
Show InChI InChI=1S/C18H11F6NO4S/c19-17(20,21)6-1-7-30(26,27)29-10-2-5-15-12(8-10)11-3-4-14(18(22,23)24)13(9-25)16(11)28-15/h2-5,8H,1,6-7H2
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3.29E+3n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human cannabinoid CB2 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50354848
PNG
(CHEMBL1834526)
Show SMILES FC(F)(F)CCCS(=O)(=O)Oc1cccc2Cc3ccc(c(C#N)c3Oc12)C(F)(F)F
Show InChI InChI=1S/C19H13F6NO4S/c20-18(21,22)7-2-8-31(27,28)30-15-4-1-3-11-9-12-5-6-14(19(23,24)25)13(10-26)16(12)29-17(11)15/h1,3-6H,2,7-9H2
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1.44E+4n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor


Bioorg Med Chem Lett 21: 5999-6002 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.017
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%