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BDBM50373548 CHEMBL257301

SMILES: CS(=O)(=O)c1ccc(cc1)-c1nc(NCc2nc3ccccc3[nH]2)cc(n1)C(F)(F)F

InChI Key: InChIKey=HXGUASPMWZNLTP-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 = 50373548   
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))
BDBM50373548
PNG
(CHEMBL257301)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(NCc2nc3ccccc3[nH]2)cc(n1)C(F)(F)F
Show InChI InChI=1S/C20H16F3N5O2S/c1-31(29,30)13-8-6-12(7-9-13)19-27-16(20(21,22)23)10-17(28-19)24-11-18-25-14-4-2-3-5-15(14)26-18/h2-10H,11H2,1H3,(H,25,26)(H,24,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Faes Farma SA

Curated by ChEMBL


Assay Description
Inhibition of human COX2 in human whole blood


Bioorg Med Chem 16: 2183-99 (2008)


Article DOI: 10.1016/j.bmc.2007.11.079
BindingDB Entry DOI: 10.7270/Q2GX4CDQ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50373548
PNG
(CHEMBL257301)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(NCc2nc3ccccc3[nH]2)cc(n1)C(F)(F)F
Show InChI InChI=1S/C20H16F3N5O2S/c1-31(29,30)13-8-6-12(7-9-13)19-27-16(20(21,22)23)10-17(28-19)24-11-18-25-14-4-2-3-5-15(14)26-18/h2-10H,11H2,1H3,(H,25,26)(H,24,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Faes Farma SA

Curated by ChEMBL


Assay Description
Inhibition of human COX2


Bioorg Med Chem 16: 2183-99 (2008)


Article DOI: 10.1016/j.bmc.2007.11.079
BindingDB Entry DOI: 10.7270/Q2GX4CDQ
More data for this
Ligand-Target Pair