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BDBM50429285 CHEMBL2333742

SMILES: COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)NCCCl)cc1

InChI Key: InChIKey=SKQVPMRXOSQJMV-QPABKMLOSA-N

Data: 3 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 3 hits for monomerid = 50429285   
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))
BDBM50429285
PNG
(CHEMBL2333742)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)NCCCl)cc1
Show InChI InChI=1S/C22H24ClNO4/c1-26-18-8-5-16(6-9-18)4-7-17-14-19(27-2)15-21(28-3)20(17)10-11-22(25)24-13-12-23/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b7-4+,11-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.36E+3n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin) by chemiluminescence assay


Eur J Med Chem 62: 222-31 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.021
BindingDB Entry DOI: 10.7270/Q2M90B0F
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50429285
PNG
(CHEMBL2333742)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)NCCCl)cc1
Show InChI InChI=1S/C22H24ClNO4/c1-26-18-8-5-16(6-9-18)4-7-17-14-19(27-2)15-21(28-3)20(17)10-11-22(25)24-13-12-23/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b7-4+,11-10+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 450n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production


Eur J Med Chem 62: 222-31 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.021
BindingDB Entry DOI: 10.7270/Q2M90B0F
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50429285
PNG
(CHEMBL2333742)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)NCCCl)cc1
Show InChI InChI=1S/C22H24ClNO4/c1-26-18-8-5-16(6-9-18)4-7-17-14-19(27-2)15-21(28-3)20(17)10-11-22(25)24-13-12-23/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b7-4+,11-10+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.23E+4n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (unknown origin) by chemiluminescence assay


Eur J Med Chem 62: 222-31 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.021
BindingDB Entry DOI: 10.7270/Q2M90B0F
More data for this
Ligand-Target Pair