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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase-1' and Monomerid = 50075660   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50075660
PNG
(3-(4-Methanesulfonyl-phenyl)-2-pyridin-3-yl-cyclop...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)CC1)c1cccnc1
Show InChI InChI=1S/C17H15NO3S/c1-22(20,21)14-6-4-12(5-7-14)15-8-9-16(19)17(15)13-3-2-10-18-11-13/h2-7,10-11H,8-9H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes .


J Med Chem 42: 1274-81 (1999)


Article DOI: 10.1021/jm980642l
BindingDB Entry DOI: 10.7270/Q21V5FNB
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50075660
PNG
(3-(4-Methanesulfonyl-phenyl)-2-pyridin-3-yl-cyclop...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)CC1)c1cccnc1
Show InChI InChI=1S/C17H15NO3S/c1-22(20,21)14-6-4-12(5-7-14)15-8-9-16(19)17(15)13-3-2-10-18-11-13/h2-7,10-11H,8-9H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7.30E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.


J Med Chem 42: 1274-81 (1999)


Article DOI: 10.1021/jm980642l
BindingDB Entry DOI: 10.7270/Q21V5FNB
More data for this
Ligand-Target Pair