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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 364.3
BDBM50045851

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

Found 3 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 G/H synthase 1


(Ovis aries (Sheep))
BDBM50045851
PNG
(CHEMBL3357954)
Show SMILES CN(C)c1ccc(\C=C\C(=O)C2CCc3ccccc3C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H20N2O4/c1-22(2)16-10-7-15(19(13-16)23(26)27)9-12-20(24)18-11-8-14-5-3-4-6-17(14)21(18)25/h3-7,9-10,12-13,18H,8,11H2,1-2H3/b12-9+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.93E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins


Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50045851
PNG
(CHEMBL3357954)
Show SMILES CN(C)c1ccc(\C=C\C(=O)C2CCc3ccccc3C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H20N2O4/c1-22(2)16-10-7-15(19(13-16)23(26)27)9-12-20(24)18-11-8-14-5-3-4-6-17(14)21(18)25/h3-7,9-10,12-13,18H,8,11H2,1-2H3/b12-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.77E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins


Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max)
BDBM50045851
PNG
(CHEMBL3357954)
Show SMILES CN(C)c1ccc(\C=C\C(=O)C2CCc3ccccc3C2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H20N2O4/c1-22(2)16-10-7-15(19(13-16)23(26)27)9-12-20(24)18-11-8-14-5-3-4-6-17(14)21(18)25/h3-7,9-10,12-13,18H,8,11H2,1-2H3/b12-9+
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.57E+5n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia

Curated by ChEMBL


Assay Description
Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay


Bioorg Med Chem 22: 4151-61 (2014)


Article DOI: 10.1016/j.bmc.2014.05.052
BindingDB Entry DOI: 10.7270/Q2GX4D6F
More data for this
Ligand-Target Pair