BindingDB logo
myBDB logout

BDBM50226646 4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]amino}ethyl)-5-methoxy-2-methylindolyl Ketone::CHEMBL237208

SMILES: COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1

InChI Key: InChIKey=DQSBFGDMPUUXNH-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50226646   
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))
BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
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 1.10E+3n/an/an/an/an/an/a



NitroMed Inc

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production


J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



NitroMed Inc

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production


J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



NitroMed Inc

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production


J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
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 1.10E+3n/an/an/an/an/an/a



NitroMed Inc

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production


J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair