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BDBM50273707 2-(4-Chloro-6-(2-phenoxyethylamino)pyrimidin-2-ylthio)octanoic acid::CHEMBL460396

SMILES: CCCCCCC(Sc1nc(Cl)cc(NCCOc2ccccc2)n1)C(O)=O

InChI Key: InChIKey=CVPIGGPQTFLRRW-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50273707   
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
Cyclooxygenase


(Homo sapiens (Human))
BDBM50273707
PNG
(2-(4-Chloro-6-(2-phenoxyethylamino)pyrimidin-2-ylt...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCCOc2ccccc2)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O3S/c1-2-3-4-8-11-16(19(25)26)28-20-23-17(21)14-18(24-20)22-12-13-27-15-9-6-5-7-10-15/h5-7,9-10,14,16H,2-4,8,11-13H2,1H3,(H,25,26)(H,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50273707
PNG
(2-(4-Chloro-6-(2-phenoxyethylamino)pyrimidin-2-ylt...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCCOc2ccccc2)n1)C(O)=O
Show InChI InChI=1S/C20H26ClN3O3S/c1-2-3-4-8-11-16(19(25)26)28-20-23-17(21)14-18(24-20)22-12-13-27-15-9-6-5-7-10-15/h5-7,9-10,14,16H,2-4,8,11-13H2,1H3,(H,25,26)(H,22,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair