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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin G/H synthase 1' and Ligand = 'BDBM50057618'   
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 1


(Ovis aries (Sheep))
BDBM50057618
PNG
(4-[5-(3-Methyl-4-methylsulfanyl-phenyl)-3-trifluor...)
Show SMILES CSc1ccc(cc1C)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O2S2/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 6.31E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)


J Med Chem 45: 4816-27 (2002)


BindingDB Entry DOI: 10.7270/Q2XP764T
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50057618
PNG
(4-[5-(3-Methyl-4-methylsulfanyl-phenyl)-3-trifluor...)
Show SMILES CSc1ccc(cc1C)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O2S2/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.33E+3n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair