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BDBM50049030 5-(4-Methanesulfonyl-phenyl)-6-p-tolyl-spiro[2.4]hept-5-ene::CHEMBL92102

SMILES: Cc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(C)(=O)=O

InChI Key: InChIKey=BNJPDXSGSITYAN-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50049030   
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-1 (COX-1)


(Homo sapiens (Human))
BDBM50049030
PNG
(5-(4-Methanesulfonyl-phenyl)-6-p-tolyl-spiro[2.4]h...)
Show SMILES Cc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(C)(=O)=O |t:8|
Show InChI InChI=1S/C21H22O2S/c1-15-3-5-16(6-4-15)19-13-21(11-12-21)14-20(19)17-7-9-18(10-8-17)24(2,22)23/h3-10H,11-14H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.04E+3n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).


J Med Chem 39: 253-66 (1996)


Article DOI: 10.1021/jm950664x
BindingDB Entry DOI: 10.7270/Q2XG9Q6M
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50049030
PNG
(5-(4-Methanesulfonyl-phenyl)-6-p-tolyl-spiro[2.4]h...)
Show SMILES Cc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(C)(=O)=O |t:8|
Show InChI InChI=1S/C21H22O2S/c1-15-3-5-16(6-4-15)19-13-21(11-12-21)14-20(19)17-7-9-18(10-8-17)24(2,22)23/h3-10H,11-14H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 1.51n/an/an/an/an/an/a



Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)


BindingDB Entry DOI: 10.7270/Q2736S4D
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50049030
PNG
(5-(4-Methanesulfonyl-phenyl)-6-p-tolyl-spiro[2.4]h...)
Show SMILES Cc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(C)(=O)=O |t:8|
Show InChI InChI=1S/C21H22O2S/c1-15-3-5-16(6-4-15)19-13-21(11-12-21)14-20(19)17-7-9-18(10-8-17)24(2,22)23/h3-10H,11-14H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


J Med Chem 39: 253-66 (1996)


Article DOI: 10.1021/jm950664x
BindingDB Entry DOI: 10.7270/Q2XG9Q6M
More data for this
Ligand-Target Pair