BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50007470   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclooxygenase


(Homo sapiens (human))
BDBM50063777
PNG
((7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)c1ccccc1
Show InChI InChI=1S/C21H24O2/c1-20(2,3)16-11-15(18(22)14-9-7-6-8-10-14)12-17-19(16)23-13-21(17,4)5/h6-12H,13H2,1-5H3
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 7n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063780
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC#C
Show InChI InChI=1S/C20H26O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h1,11-12H,8-10,13H2,2-6H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063779
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C19H28O2/c1-7-8-9-16(20)13-10-14(18(2,3)4)17-15(11-13)19(5,6)12-21-17/h10-11H,7-9,12H2,1-6H3
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 40n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063780
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC#C
Show InChI InChI=1S/C20H26O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h1,11-12H,8-10,13H2,2-6H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063778
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C20H30O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h11-12H,7-10,13H2,1-6H3
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 90n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063781
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C18H26O2/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 95n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063781
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C18H26O2/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3
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 95n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063789
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(Cl)CC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C19H27ClO2/c1-17(2,3)13-8-12(15(21)10-19(6,7)20)9-14-16(13)22-11-18(14,4)5/h8-9H,10-11H2,1-7H3
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 100n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063783
PNG
(1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-hex-5-yn-1-...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCCC#C
Show InChI InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063777
PNG
((7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)c1ccccc1
Show InChI InChI=1S/C21H24O2/c1-20(2,3)16-11-15(18(22)14-9-7-6-8-10-14)12-17-19(16)23-13-21(17,4)5/h6-12H,13H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 150n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063787
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC1CC1
Show InChI InChI=1S/C21H30O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h11-12,14H,6-10,13H2,1-5H3
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 220n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063782
PNG
((E)-1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzo...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)C=CCC1CC1
Show InChI InChI=1S/C21H28O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h6,8,11-12,14H,7,9-10,13H2,1-5H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063783
PNG
(1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-hex-5-yn-1-...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCCC#C
Show InChI InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063788
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CSCC1CC1
Show InChI InChI=1S/C20H28O2S/c1-19(2,3)15-8-14(17(21)11-23-10-13-6-7-13)9-16-18(15)22-12-20(16,4)5/h8-9,13H,6-7,10-12H2,1-5H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063788
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CSCC1CC1
Show InChI InChI=1S/C20H28O2S/c1-19(2,3)15-8-14(17(21)11-23-10-13-6-7-13)9-16-18(15)22-12-20(16,4)5/h8-9,13H,6-7,10-12H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 650n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063782
PNG
((E)-1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzo...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)C=CCC1CC1
Show InChI InChI=1S/C21H28O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h6,8,11-12,14H,7,9-10,13H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063789
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(Cl)CC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C19H27ClO2/c1-17(2,3)13-8-12(15(21)10-19(6,7)20)9-14-16(13)22-11-18(14,4)5/h8-9H,10-11H2,1-7H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063785
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CS(=O)(=O)CC1CC1
Show InChI InChI=1S/C20H28O4S/c1-19(2,3)15-8-14(9-16-18(15)24-12-20(16,4)5)17(21)11-25(22,23)10-13-6-7-13/h8-9,13H,6-7,10-12H2,1-5H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063779
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C19H28O2/c1-7-8-9-16(20)13-10-14(18(2,3)4)17-15(11-13)19(5,6)12-21-17/h10-11H,7-9,12H2,1-6H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063790
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CN(CC1CC1)CC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C21H31NO2/c1-20(2,3)16-9-15(10-17-19(16)24-13-21(17,4)5)18(23)12-22(6)11-14-7-8-14/h9-10,14H,7-8,11-13H2,1-6H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063783
PNG
(1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-hex-5-yn-1-...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCCC#C
Show InChI InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063784
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CS(=O)CC1CC1
Show InChI InChI=1S/C20H28O3S/c1-19(2,3)15-8-14(9-16-18(15)23-12-20(16,4)5)17(21)11-24(22)10-13-6-7-13/h8-9,13H,6-7,10-12H2,1-5H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

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



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50063786
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)CCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C21H32O2/c1-14(2)9-8-10-18(22)15-11-16(20(3,4)5)19-17(12-15)21(6,7)13-23-19/h11-12,14H,8-10,13H2,1-7H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063777
PNG
((7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)c1ccccc1
Show InChI InChI=1S/C21H24O2/c1-20(2,3)16-11-15(18(22)14-9-7-6-8-10-14)12-17-19(16)23-13-21(17,4)5/h6-12H,13H2,1-5H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063785
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CS(=O)(=O)CC1CC1
Show InChI InChI=1S/C20H28O4S/c1-19(2,3)15-8-14(9-16-18(15)24-12-20(16,4)5)17(21)11-25(22,23)10-13-6-7-13/h8-9,13H,6-7,10-12H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063780
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC#C
Show InChI InChI=1S/C20H26O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h1,11-12H,8-10,13H2,2-6H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063787
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC1CC1
Show InChI InChI=1S/C21H30O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h11-12,14H,6-10,13H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063789
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(Cl)CC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C19H27ClO2/c1-17(2,3)13-8-12(15(21)10-19(6,7)20)9-14-16(13)22-11-18(14,4)5/h8-9H,10-11H2,1-7H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063787
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC1CC1
Show InChI InChI=1S/C21H30O2/c1-20(2,3)16-11-15(18(22)8-6-7-14-9-10-14)12-17-19(16)23-13-21(17,4)5/h11-12,14H,6-10,13H2,1-5H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063781
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C18H26O2/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063778
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C20H30O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h11-12H,7-10,13H2,1-6H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063779
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C19H28O2/c1-7-8-9-16(20)13-10-14(18(2,3)4)17-15(11-13)19(5,6)12-21-17/h10-11H,7-9,12H2,1-6H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50063786
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)CCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C21H32O2/c1-14(2)9-8-10-18(22)15-11-16(20(3,4)5)19-17(12-15)21(6,7)13-23-19/h11-12,14H,8-10,13H2,1-7H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for the concentration (in microM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063786
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)CCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C21H32O2/c1-14(2)9-8-10-18(22)15-11-16(20(3,4)5)19-17(12-15)21(6,7)13-23-19/h11-12,14H,8-10,13H2,1-7H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063784
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CS(=O)CC1CC1
Show InChI InChI=1S/C20H28O3S/c1-19(2,3)15-8-14(9-16-18(15)23-12-20(16,4)5)17(21)11-24(22)10-13-6-7-13/h8-9,13H,6-7,10-12H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50029614
PNG
((SC-57666)1-[2-(4-fluorophenyl)-1-cyclopentenyl]-4...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1
Show InChI InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50063790
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CN(CC1CC1)CC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C21H31NO2/c1-20(2,3)16-9-15(10-17-19(16)24-13-21(17,4)5)18(23)12-22(6)11-14-7-8-14/h9-10,14H,7-8,11-13H2,1-6H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)