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BDBM22350 1,3-Diarylprop-2-yn-1-one, 13g::4-[3-(4-methanesulfonylphenyl)prop-2-ynoyl]benzonitrile::CHEMBL362923

SMILES: CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N

InChI Key: InChIKey=SOAPFIVAYXWGKD-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 = 22350   
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))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.15E+4n/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))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.00E+3n/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))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+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
Lipoxygenase-1


(Glycine max (soybean))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/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))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/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
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.15E+4n/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
Lipoxygenase-1


(Glycine max (soybean))
BDBM22350
PNG
(1,3-Diarylprop-2-yn-1-one, 13g | 4-[3-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C#CC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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