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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50040343   
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
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392945
PNG
(CHEMBL2152245)
Show SMILES OC(=O)Cc1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50295286
PNG
(2-(3-benzoylphenyl)acetic acid | CHEMBL561718)
Show SMILES OC(=O)Cc1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392945
PNG
(CHEMBL2152245)
Show SMILES OC(=O)Cc1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G con...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50181914
PNG
(2-(2-Fluoro-biphenyl-4-yl)-2-methyl-propionic acid...)
Show SMILES CC(C)(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C16H15FO2/c1-16(2,15(18)19)12-8-9-13(14(17)10-12)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
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n/an/a 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50172473
PNG
((-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid |...)
Show SMILES C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G con...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM54706
PNG
(2-(6-methoxy-2-naphthalenyl)acetic acid | 2-(6-met...)
Show SMILES COc1ccc2cc(CC(O)=O)ccc2c1
Show InChI InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
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n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392948
PNG
(CHEMBL194760)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C16H13FO2/c17-14-10-12(16(8-9-16)15(18)19)6-7-13(14)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)
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n/an/a 2.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392947
PNG
(CHEMBL2152246)
Show SMILES CC(C)(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H16O3/c1-17(2,16(19)20)14-10-6-9-13(11-14)15(18)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20)
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392949
PNG
(CHEMBL2152247)
Show SMILES COc1ccc2cc(ccc2c1)C1(CC1)C(O)=O
Show InChI InChI=1S/C15H14O3/c1-18-13-5-3-10-8-12(4-2-11(10)9-13)15(6-7-15)14(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
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n/an/a 3.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392951
PNG
(CHEMBL2152352)
Show SMILES OC(=O)C1(CC1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H14O3/c18-15(12-5-2-1-3-6-12)13-7-4-8-14(11-13)17(9-10-17)16(19)20/h1-8,11H,9-10H2,(H,19,20)
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n/an/a 4.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392950
PNG
(CHEMBL2152249)
Show SMILES OC(=O)C1(CC1)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H14O3/c17-15(18)16(9-10-16)12-5-4-8-14(11-12)19-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,17,18)
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50181914
PNG
(2-(2-Fluoro-biphenyl-4-yl)-2-methyl-propionic acid...)
Show SMILES CC(C)(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C16H15FO2/c1-16(2,15(18)19)12-8-9-13(14(17)10-12)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
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n/an/a 5.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G con...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50295285
PNG
((4-Isobutyl-phenyl)-acetic acid | 2-(4-isobutylphe...)
Show SMILES CC(C)Cc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
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n/an/a 5.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50060976
PNG
((3-Phenoxy-phenyl)-acetic acid | CHEMBL107066)
Show SMILES OC(=O)Cc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
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n/an/a 6.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392946
PNG
(CHEMBL205814)
Show SMILES CC(C)(C(O)=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H16O3/c1-16(2,15(17)18)12-7-6-10-14(11-12)19-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,17,18)
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n/an/a 7.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50392948
PNG
(CHEMBL194760)
Show SMILES OC(=O)C1(CC1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C16H13FO2/c17-14-10-12(16(8-9-16)15(18)19)6-7-13(14)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)
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n/an/a 1.02E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G con...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair