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BDBM50272862 (E)-2'-des-methyl sulindac sulfide::2-desmethylsulindac sulfide::CHEMBL496464

SMILES: CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1

InChI Key: InChIKey=NEQPIGQSLNSVDO-MDWZMJQESA-N

Data: 4 IC50  1 EC50

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 5 hits for monomerid = 50272862   
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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50272862
PNG
((E)-2'-des-methyl sulindac sulfide | 2-desmethylsu...)
Show SMILES CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 700n/an/an/an/a



Vanderbilt University Center for Structural Biology

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by lucifer...


J Med Chem 51: 4911-9 (2008)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50272862
PNG
((E)-2'-des-methyl sulindac sulfide | 2-desmethylsu...)
Show SMILES CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-...


J Med Chem 55: 2287-300 (2012)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50272862
PNG
((E)-2'-des-methyl sulindac sulfide | 2-desmethylsu...)
Show SMILES CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>4.00E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2287-300 (2012)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50272862
PNG
((E)-2'-des-methyl sulindac sulfide | 2-desmethylsu...)
Show SMILES CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2287-300 (2012)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50272862
PNG
((E)-2'-des-methyl sulindac sulfide | 2-desmethylsu...)
Show SMILES CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 116n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...


J Med Chem 55: 2287-300 (2012)

More data for this
Ligand-Target Pair