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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 482.4
BDBM197617

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))
BDBM197617
PNG
(US9216968, 217 | US9732066, 217)
Show SMILES COCc1nc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H21F3N4O3/c1-35-14-21-31-20-12-16(30-24(34)17-9-5-6-10-19(17)25(26,27)28)11-18(22(20)32-21)23(33)29-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,29,33)(H,30,34)(H,31,32)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 26.9n/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))
BDBM197617
PNG
(US9216968, 217 | US9732066, 217)
Show SMILES COCc1nc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H21F3N4O3/c1-35-14-21-31-20-12-16(30-24(34)17-9-5-6-10-19(17)25(26,27)28)11-18(22(20)32-21)23(33)29-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,29,33)(H,30,34)(H,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 26.9n/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