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PubMed code 22172309

Compile data set for download or QSAR
Found 12 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))
BDBM50360023
PNG
(CHEMBL1928337)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C31H43N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(35)32-30-27(2)33(3)34(31(30)36)28-24-21-20-22-25-28/h8-9,11-12,14-15,17-18,20-22,24-25H,4-7,10,13,16,19,23,26H2,1-3H3,(H,32,35)/b9-8-,12-11-,15-14-,18-17-
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2.90E+3n/an/an/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50360022
PNG
(CHEMBL1928336)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
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3.00E+3n/an/an/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50360023
PNG
(CHEMBL1928337)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C31H43N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(35)32-30-27(2)33(3)34(31(30)36)28-24-21-20-22-25-28/h8-9,11-12,14-15,17-18,20-22,24-25H,4-7,10,13,16,19,23,26H2,1-3H3,(H,32,35)/b9-8-,12-11-,15-14-,18-17-
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5.40E+3n/an/an/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50360022
PNG
(CHEMBL1928336)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
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7.80E+3n/an/an/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


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


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
BDBM85515
PNG
(Ampyrone | CAS_83-07-8 | NSC_2151)
Show SMILES Cc1c(N)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in C57BL/6 mouse brain homogenate


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM85515
PNG
(Ampyrone | CAS_83-07-8 | NSC_2151)
Show SMILES Cc1c(N)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in C57BL/6 mouse brain homogenate


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50360022
PNG
(CHEMBL1928336)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
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n/an/a 3.00E+3n/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of TRPV1


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
BDBM50360022
PNG
(CHEMBL1928336)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
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n/an/a 4.20E+4n/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in C57BL/6 mouse brain homogenate


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50360022
PNG
(CHEMBL1928336)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C32H45N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(36)33(3)31-28(2)34(4)35(32(31)37)29-25-22-21-23-26-29/h9-10,12-13,15-16,18-19,21-23,25-26H,5-8,11,14,17,20,24,27H2,1-4H3/b10-9-,13-12-,16-15-,19-18-
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n/an/a 6.90E+4n/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in C57BL/6 mouse brain homogenate


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
BDBM50360021
PNG
(CHEMBL1164701)
Show SMILES CNc1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3
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n/an/a 1.15E+5n/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in C57BL/6 mouse brain homogenate


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50360021
PNG
(CHEMBL1164701)
Show SMILES CNc1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3
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n/an/a 3.07E+5n/an/an/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in C57BL/6 mouse brain homogenate


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50054471
PNG
((5Z,8Z)-Icosa-5,8,11,14-tetraenoic acid (4-hydroxy...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-
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n/an/an/an/a 26n/an/an/an/a



Philipps-Universit£t

Curated by ChEMBL


Assay Description
Agonist activity at TRPV1


Bioorg Med Chem 20: 101-7 (2011)


Article DOI: 10.1016/j.bmc.2011.11.028
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%