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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 411.4
BDBM60947

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

Found 4 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
Taste receptor type 2 member 14


(Homo sapiens (Human))
BDBM60947
PNG
(BDBM50443972 | US9247759, compound C)
Show SMILES COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 200n/an/an/an/an/an/a



Senomyx, Inc.

US Patent


Assay Description
In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a...


US Patent US9247759 (2016)


BindingDB Entry DOI: 10.7270/Q2V69HFW
More data for this
Ligand-Target Pair
Taste receptor type 2 member 8


(Homo sapiens (Human))
BDBM60947
PNG
(BDBM50443972 | US9247759, compound C)
Show SMILES COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 200n/an/an/an/an/an/a



Senomyx, Inc.

US Patent


Assay Description
In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a...


US Patent US9247759 (2016)


BindingDB Entry DOI: 10.7270/Q2V69HFW
More data for this
Ligand-Target Pair
Taste receptor type 2 member 14


(Homo sapiens (Human))
BDBM60947
PNG
(BDBM50443972 | US9247759, compound C)
Show SMILES COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 220n/an/an/an/an/an/a



Senomyx, Inc.

US Patent


Assay Description
In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a...


US Patent US9247759 (2016)


BindingDB Entry DOI: 10.7270/Q2V69HFW
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM60947
PNG
(BDBM50443972 | US9247759, compound C)
Show SMILES COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.38E+4n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human HeLa cells using PGH2 as substrate assessed as inhibition of IL-1beta/TNFalpha-stimulated PGE2 production preincubated...


Bioorg Med Chem 21: 7874-83 (2013)


Article DOI: 10.1016/j.bmc.2013.10.006
BindingDB Entry DOI: 10.7270/Q2736SCJ
More data for this
Ligand-Target Pair