BindingDB logo
myBDB logout

BDBM22352 1,3-Diarylprop-2-yn-1-one, 13i::1-(3,4-difluorophenyl)-3-(4-methanesulfonylphenyl)prop-2-yn-1-one::CHEMBL197573

SMILES: CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1

InChI Key: InChIKey=ZYQKSSGGSWACEA-UHFFFAOYSA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 22352   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.10E+3n/an/an/an/a8.037



University of Alberta



Assay Description
The COX enzyme activities were measured using the COX Inhibitor Screening Assay kit provided by Cayman (Cayman, Chemical Co., Ann Arbor, MI). The as...


J Med Chem 49: 1668-83 (2006)


Article DOI: 10.1021/jm0510474
BindingDB Entry DOI: 10.7270/Q2DV1H5S
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



University of Alberta



Assay Description
The COX enzyme activities were measured using the COX Inhibitor Screening Assay kit provided by Cayman (Cayman, Chemical Co., Ann Arbor, MI). The as...


J Med Chem 49: 1668-83 (2006)


Article DOI: 10.1021/jm0510474
BindingDB Entry DOI: 10.7270/Q2DV1H5S
More data for this
Ligand-Target Pair
5-Lipoxygenase


(Solanum tuberosum (potato))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
KEGG

UniProtKB/TrEMBL

GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/an/a



University of Alberta



Assay Description
The lipoxygenase inhibitor screening assay detects and measures the hydroperoxides produced in the lipoxygenation reaction using a purified lipoxygen...


J Med Chem 49: 1668-83 (2006)


Article DOI: 10.1021/jm0510474
BindingDB Entry DOI: 10.7270/Q2DV1H5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against ovine cyclooxygenase 1


Bioorg Med Chem Lett 15: 4842-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.036
BindingDB Entry DOI: 10.7270/Q2RJ4K7N
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against ovine cyclooxygenase 2


Bioorg Med Chem Lett 15: 4842-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.036
BindingDB Entry DOI: 10.7270/Q2RJ4K7N
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against 15-lipoxygenase obtained from soybean


Bioorg Med Chem Lett 15: 4842-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.036
BindingDB Entry DOI: 10.7270/Q2RJ4K7N
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against 5-lipoxygenase obtained from potato


Bioorg Med Chem Lett 15: 4842-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.036
BindingDB Entry DOI: 10.7270/Q2RJ4K7N
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM22352
PNG
(1,3-Diarylprop-2-yn-1-one, 13i | 1-(3,4-difluoroph...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



University of Alberta



Assay Description
The lipoxygenase inhibitor screening assay detects and measures the hydroperoxides produced in the lipoxygenation reaction using a purified lipoxygen...


J Med Chem 49: 1668-83 (2006)


Article DOI: 10.1021/jm0510474
BindingDB Entry DOI: 10.7270/Q2DV1H5S
More data for this
Ligand-Target Pair