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PubMed code 12392741

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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 2


(Homo sapiens (Human))
BDBM50080081
PNG
(3-Isopropoxy-4-(4-methanesulfonyl-phenyl)-5,5-dime...)
Show SMILES CC(C)OC1=C(c2ccc(cc2)S(C)(=O)=O)C(C)(C)OC1=O |c:4|
Show InChI InChI=1S/C16H20O5S/c1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19/h6-10H,1-5H3
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PubMed
n/an/a 300n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was determined against Prostaglandin G/H synthase 2 in human whole blood assay


Bioorg Med Chem Lett 12: 3317-20 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9VZ6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50120573
PNG
((S)-5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phen...)
Show SMILES CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(cc1)S(C)(=O)=O |c:11|
Show InChI InChI=1S/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3/t17-/m0/s1
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PubMed
n/an/a 400n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was determined against Prostaglandin G/H synthase 2 in human whole blood assay


Bioorg Med Chem Lett 12: 3317-20 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9VZ6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50120571
PNG
(5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phenyl)-...)
Show SMILES CC[C@@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(cc1)S(C)(=O)=O |c:11|
Show InChI InChI=1S/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3/t17-/m1/s1
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PubMed
n/an/a 500n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was determined against Prostaglandin G/H synthase 2 in human whole blood assay


Bioorg Med Chem Lett 12: 3317-20 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9VZ6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50120572
PNG
(3-Isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl...)
Show SMILES CC(C)OC1=C(c2ccc(cc2)S(C)(=O)=O)C(C)(CC(F)(F)F)OC1=O |c:4|
Show InChI InChI=1S/C17H19F3O5S/c1-10(2)24-14-13(11-5-7-12(8-6-11)26(4,22)23)16(3,25-15(14)21)9-17(18,19)20/h5-8,10H,9H2,1-4H3
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PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was determined against Prostaglandin G/H synthase 2 in human whole blood assay


Bioorg Med Chem Lett 12: 3317-20 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9VZ6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50120573
PNG
((S)-5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phen...)
Show SMILES CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(cc1)S(C)(=O)=O |c:11|
Show InChI InChI=1S/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3/t17-/m0/s1
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PubMed
n/an/a>8.60E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was determined against Prostaglandin G/H synthase 1 in human whole blood assay


Bioorg Med Chem Lett 12: 3317-20 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9VZ6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50120571
PNG
(5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phenyl)-...)
Show SMILES CC[C@@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(cc1)S(C)(=O)=O |c:11|
Show InChI InChI=1S/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3/t17-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem

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



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory potency of the compound was determined against Prostaglandin G/H synthase 1 in human whole blood assay


Bioorg Med Chem Lett 12: 3317-20 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9VZ6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50080081
PNG
(3-Isopropoxy-4-(4-methanesulfonyl-phenyl)-5,5-dime...)
Show SMILES CC(C)OC1=C(c2ccc(cc2)S(C)(=O)=O)C(C)(C)OC1=O |c:4|
Show InChI InChI=1S/C16H20O5S/c1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19/h6-10H,1-5H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
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
In vitro inhibitory potency of the compound was determined against Prostaglandin G/H synthase 1 in human whole blood assay


Bioorg Med Chem Lett 12: 3317-20 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9VZ6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%