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BDBM50273388 CHEMBL456575::Ethyl 2-(4-(biphenyl-4-ylmethylamino)-6-chloropyrimidin-2-ylthio)octanoate

SMILES: CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(cc2)-c2ccccc2)n1)C(=O)OCC

InChI Key: InChIKey=CWBBKUQRXUYOKV-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50273388   
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))
BDBM50273388
PNG
(CHEMBL456575 | Ethyl 2-(4-(biphenyl-4-ylmethylamin...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(cc2)-c2ccccc2)n1)C(=O)OCC
Show InChI InChI=1S/C27H32ClN3O2S/c1-3-5-6-10-13-23(26(32)33-4-2)34-27-30-24(28)18-25(31-27)29-19-20-14-16-22(17-15-20)21-11-8-7-9-12-21/h7-9,11-12,14-18,23H,3-6,10,13,19H2,1-2H3,(H,29,30,31)
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))
BDBM50273388
PNG
(CHEMBL456575 | Ethyl 2-(4-(biphenyl-4-ylmethylamin...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(cc2)-c2ccccc2)n1)C(=O)OCC
Show InChI InChI=1S/C27H32ClN3O2S/c1-3-5-6-10-13-23(26(32)33-4-2)34-27-30-24(28)18-25(31-27)29-19-20-14-16-22(17-15-20)21-11-8-7-9-12-21/h7-9,11-12,14-18,23H,3-6,10,13,19H2,1-2H3,(H,29,30,31)
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