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SMILES: CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O

InChI Key: InChIKey=FULAPETWGIGNMT-UHFFFAOYSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50080082   
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 1


(Homo sapiens (Human))
BDBM50080082
PNG
(3-Cyclopropylmethoxy-4-(4-methanesulfonyl-phenyl)-...)
Show SMILES CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O |c:12|
Show InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
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PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Prostaglandin G/H synthase 1 in U937 Microsome COX-1 assay


Bioorg Med Chem Lett 9: 2207-12 (1999)


BindingDB Entry DOI: 10.7270/Q2416W8T
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50080082
PNG
(3-Cyclopropylmethoxy-4-(4-methanesulfonyl-phenyl)-...)
Show SMILES CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O |c:12|
Show InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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B.MOAD
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CHEMBL
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KEGG
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PC sid
UniChem

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PubMed
n/an/a 140n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood


Bioorg Med Chem Lett 9: 2207-12 (1999)


BindingDB Entry DOI: 10.7270/Q2416W8T
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50080082
PNG
(3-Cyclopropylmethoxy-4-(4-methanesulfonyl-phenyl)-...)
Show SMILES CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O |c:12|
Show InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood


Bioorg Med Chem Lett 9: 2207-12 (1999)


BindingDB Entry DOI: 10.7270/Q2416W8T
More data for this
Ligand-Target Pair