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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 545.8
BDBM197561

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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 E synthase


(Homo sapiens (Human))
BDBM197561
PNG
(US9216968, 161 | US9732066, 161)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NCC(O)=O)nc12
Show InChI InChI=1S/C25H19ClF3N5O4/c1-12-17(26)7-4-8-18(12)32-23(38)15-9-13(10-19-21(15)34-24(33-19)30-11-20(35)36)31-22(37)14-5-2-3-6-16(14)25(27,28)29/h2-10H,11H2,1H3,(H,31,37)(H,32,38)(H,35,36)(H2,30,33,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.80n/an/an/an/an/an/a



NIPPON SHINY AKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9732066 (2017)


BindingDB Entry DOI: 10.7270/Q2K35WSW
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197561
PNG
(US9216968, 161 | US9732066, 161)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NCC(O)=O)nc12
Show InChI InChI=1S/C25H19ClF3N5O4/c1-12-17(26)7-4-8-18(12)32-23(38)15-9-13(10-19-21(15)34-24(33-19)30-11-20(35)36)31-22(37)14-5-2-3-6-16(14)25(27,28)29/h2-10H,11H2,1H3,(H,31,37)(H,32,38)(H,35,36)(H2,30,33,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.80n/an/an/an/an/an/a



NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)


BindingDB Entry DOI: 10.7270/Q2KS6QCQ
More data for this
Ligand-Target Pair