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PubMed code 23040893

Compile data set for download or QSAR
Found 3 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
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50394419
PNG
(CHEMBL2158172)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1c(Cl)nc(Cl)n1-c1ccc(F)cc1F |(23.95,-3.27,;23.94,-1.73,;24.7,-.38,;25.43,-2.12,;22.61,-.97,;21.27,-1.74,;19.94,-.98,;19.94,.57,;21.26,1.34,;22.6,.58,;18.69,1.46,;17.22,.98,;16.75,-.49,;16.31,2.22,;17.21,3.47,;16.73,4.94,;18.68,3,;20,3.78,;21.34,3.02,;22.67,3.8,;22.66,5.34,;23.98,6.12,;21.31,6.1,;19.99,5.32,;18.65,6.07,)|
Show InChI InChI=1S/C16H10Cl2F2N2O2S/c1-25(23,24)11-5-2-9(3-6-11)14-15(17)21-16(18)22(14)13-7-4-10(19)8-12(13)20/h2-8H,1H3
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 550n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of COX-2-induced PGE2 production in LPS-stimulated mouse Raw 264.7 cells preincubated for 1 hr before LPS challenge measured after 24 hrs ...

Bioorg Med Chem 20: 6256-9 (2012)


Article DOI: 10.1016/j.bmc.2012.09.014
BindingDB Entry DOI: 10.7270/Q2C53N0R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50394418
PNG
(CHEMBL2158169)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(Br)n1-c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H11BrF2N2O2S/c1-24(22,23)12-5-2-10(3-6-12)15-9-20-16(17)21(15)11-4-7-13(18)14(19)8-11/h2-9H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 580n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of COX-2-induced PGE2 production in LPS-stimulated mouse Raw 264.7 cells preincubated for 1 hr before LPS challenge measured after 24 hrs ...

Bioorg Med Chem 20: 6256-9 (2012)


Article DOI: 10.1016/j.bmc.2012.09.014
BindingDB Entry DOI: 10.7270/Q2C53N0R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50394420
PNG
(CHEMBL1171707)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cncn1-c1ccc(F)cc1F
Show InChI InChI=1S/C16H12F2N2O2S/c1-23(21,22)13-5-2-11(3-6-13)16-9-19-10-20(16)15-7-4-12(17)8-14(15)18/h2-10H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6.52E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of COX-2-induced PGE2 production in LPS-stimulated mouse Raw 264.7 cells preincubated for 1 hr before LPS challenge measured after 24 hrs ...

Bioorg Med Chem 20: 6256-9 (2012)


Article DOI: 10.1016/j.bmc.2012.09.014
BindingDB Entry DOI: 10.7270/Q2C53N0R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%