BindingDB logo
myBDB logout

PubMed code 20576432

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 65n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50322872
PNG
(5-[4-(O2-Methyl diazen-1-ium-1,2-diolato)phenyl]-1...)
Show SMILES CO\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H15F3N4O4S/c1-29-23-25(26)14-5-3-12(4-6-14)16-11-17(18(19,20)21)22-24(16)13-7-9-15(10-8-13)30(2,27)28/h3-11H,1-2H3/b25-23+
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 1.60E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
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

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50322875
PNG
(5-[4-(O2-(1-Acetoxyethy)diazen-1-ium-1,2-diolato)p...)
Show SMILES CC(O\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F)OC(C)=O
Show InChI InChI=1S/C20H18F3N5O6S/c1-12(29)33-13(2)34-26-28(30)16-5-3-14(4-6-16)18-11-19(20(21,22)23)25-27(18)15-7-9-17(10-8-15)35(24,31)32/h3-11,13H,1-2H3,(H2,24,31,32)/b28-26+
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 3.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50322873
PNG
(5-[4-(O2-Methyl diazen-1-ium-1,2-diolato)phenyl]-1...)
Show SMILES CO\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N5O4S/c1-29-23-25(26)13-4-2-11(3-5-13)15-10-16(17(18,19)20)22-24(15)12-6-8-14(9-7-12)30(21,27)28/h2-10H,1H3,(H2,21,27,28)/b25-23+
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 3.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50322871
PNG
(5-[4-(O2-Ammonium diazen-1-ium-1,2-diolato)phenyl]...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)N([O-])N=O)C(F)(F)F
Show InChI InChI=1S/C16H11F3N5O4S/c17-16(18,19)15-9-14(10-1-3-12(4-2-10)24(26)22-25)23(21-15)11-5-7-13(8-6-11)29(20,27)28/h1-9H,(H2,20,27,28)/q-1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50322871
PNG
(5-[4-(O2-Ammonium diazen-1-ium-1,2-diolato)phenyl]...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)N([O-])N=O)C(F)(F)F
Show InChI InChI=1S/C16H11F3N5O4S/c17-16(18,19)15-9-14(10-1-3-12(4-2-10)24(26)22-25)23(21-15)11-5-7-13(8-6-11)29(20,27)28/h1-9H,(H2,20,27,28)/q-1
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 6.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50322872
PNG
(5-[4-(O2-Methyl diazen-1-ium-1,2-diolato)phenyl]-1...)
Show SMILES CO\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H15F3N4O4S/c1-29-23-25(26)14-5-3-12(4-6-14)16-11-17(18(19,20)21)22-24(16)13-7-9-15(10-8-13)30(2,27)28/h3-11H,1-2H3/b25-23+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.05E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50322875
PNG
(5-[4-(O2-(1-Acetoxyethy)diazen-1-ium-1,2-diolato)p...)
Show SMILES CC(O\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F)OC(C)=O
Show InChI InChI=1S/C20H18F3N5O6S/c1-12(29)33-13(2)34-26-28(30)16-5-3-14(4-6-16)18-11-19(20(21,22)23)25-27(18)15-7-9-17(10-8-15)35(24,31)32/h3-11,13H,1-2H3,(H2,24,31,32)/b28-26+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.13E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50322873
PNG
(5-[4-(O2-Methyl diazen-1-ium-1,2-diolato)phenyl]-1...)
Show SMILES CO\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N5O4S/c1-29-23-25(26)13-4-2-11(3-5-13)15-10-16(17(18,19)20)22-24(15)12-6-8-14(9-7-12)30(21,27)28/h2-10H,1H3,(H2,21,27,28)/b25-23+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.21E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50322874
PNG
(5-[4-(O2-(1-Acetoxyethy)diazen-1-ium-1,2-diolato)p...)
Show SMILES CC(O\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)OC(C)=O
Show InChI InChI=1S/C21H19F3N4O6S/c1-13(29)33-14(2)34-26-28(30)17-6-4-15(5-7-17)19-12-20(21(22,23)24)25-27(19)16-8-10-18(11-9-16)35(3,31)32/h4-12,14H,1-3H3/b28-26+
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 1.44E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50322874
PNG
(5-[4-(O2-(1-Acetoxyethy)diazen-1-ium-1,2-diolato)p...)
Show SMILES CC(O\N=[N+](\[O-])c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)OC(C)=O
Show InChI InChI=1S/C21H19F3N4O6S/c1-13(29)33-14(2)34-26-28(30)17-6-4-15(5-7-17)19-12-20(21(22,23)24)25-27(19)16-8-10-18(11-9-16)35(3,31)32/h4-12,14H,1-3H3/b28-26+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1.16E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.022
BindingDB Entry DOI: 10.7270/Q2X92BG8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%