BindingDB logo
myBDB logout

PubMed code 19500994

Compile data set for download or QSAR
Found 18 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 120n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
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 ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50300789
PNG
(CHEMBL568723 | O2-Acetoxymethyl-1-{2-[2-(4-(1-(4-m...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1COC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O8S/c1-18(36)42-17-43-32-35(38)33-13-3-4-22(33)16-41-26(37)14-19-5-7-20(8-6-19)24-15-25(27(28,29)30)31-34(24)21-9-11-23(12-10-21)44(2,39)40/h5-12,15,22H,3-4,13-14,16-17H2,1-2H3/b35-32-/t22-/m0/s1
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 900n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50300790
PNG
(CHEMBL567160 | O2-Acetoxymethyl-1-{2-[2-(4-(1-(4-a...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1COC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H27F3N6O8S/c1-17(36)42-16-43-32-35(38)33-12-2-3-21(33)15-41-25(37)13-18-4-6-19(7-5-18)23-14-24(26(27,28)29)31-34(23)20-8-10-22(11-9-20)44(30,39)40/h4-11,14,21H,2-3,12-13,15-16H2,1H3,(H2,30,39,40)/b35-32-/t21-/m0/s1
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 900n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
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 recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50300792
PNG
(5-(4-Carboxymethylphenyl)-1-(4-aminosulfonylphenyl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CC(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N3O4S/c19-18(20,21)16-10-15(12-3-1-11(2-4-12)9-17(25)26)24(23-16)13-5-7-14(8-6-13)29(22,27)28/h1-8,10H,9H2,(H,25,26)(H2,22,27,28)
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 1.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50300791
PNG
(5-(4-Carboxymethylphenyl)-1-(4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CC(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N2O4S/c1-29(27,28)15-8-6-14(7-9-15)24-16(11-17(23-24)19(20,21)22)13-4-2-12(3-5-13)10-18(25)26/h2-9,11H,10H2,1H3,(H,25,26)
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 2.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
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 recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
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 ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50300788
PNG
(CHEMBL568719 | O2-Acetoxymethyl-1-{N-[2-(2-(4-(1-(...)
Show SMILES CN(CCOC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F)[N+](\[O-])=N\OCOC(C)=O
Show InChI InChI=1S/C24H25F3N6O8S/c1-16(34)40-15-41-30-33(36)31(2)11-12-39-23(35)13-17-3-5-18(6-4-17)21-14-22(24(25,26)27)29-32(21)19-7-9-20(10-8-19)42(28,37)38/h3-10,14H,11-13,15H2,1-2H3,(H2,28,37,38)/b33-30-
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 3.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50300787
PNG
(CHEMBL568715 | O2-Acetoxymethyl-1-{N-[2-(2-(4-(1-(...)
Show SMILES CN(CCOC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)[N+](\[O-])=N\OCOC(C)=O
Show InChI InChI=1S/C25H26F3N5O8S/c1-17(34)40-16-41-30-33(36)31(2)12-13-39-24(35)14-18-4-6-19(7-5-18)22-15-23(25(26,27)28)29-32(22)20-8-10-21(11-9-20)42(3,37)38/h4-11,15H,12-14,16H2,1-3H3/b33-30-
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 4.60E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
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 7.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50300792
PNG
(5-(4-Carboxymethylphenyl)-1-(4-aminosulfonylphenyl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CC(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N3O4S/c19-18(20,21)16-10-15(12-3-1-11(2-4-12)9-17(25)26)24(23-16)13-5-7-14(8-6-13)29(22,27)28/h1-8,10H,9H2,(H,25,26)(H2,22,27,28)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50300787
PNG
(CHEMBL568715 | O2-Acetoxymethyl-1-{N-[2-(2-(4-(1-(...)
Show SMILES CN(CCOC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)[N+](\[O-])=N\OCOC(C)=O
Show InChI InChI=1S/C25H26F3N5O8S/c1-17(34)40-16-41-30-33(36)31(2)12-13-39-24(35)14-18-4-6-19(7-5-18)22-15-23(25(26,27)28)29-32(22)20-8-10-21(11-9-20)42(3,37)38/h4-11,15H,12-14,16H2,1-3H3/b33-30-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50300789
PNG
(CHEMBL568723 | O2-Acetoxymethyl-1-{2-[2-(4-(1-(4-m...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1COC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O8S/c1-18(36)42-17-43-32-35(38)33-13-3-4-22(33)16-41-26(37)14-19-5-7-20(8-6-19)24-15-25(27(28,29)30)31-34(24)21-9-11-23(12-10-21)44(2,39)40/h5-12,15,22H,3-4,13-14,16-17H2,1-2H3/b35-32-/t22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.18E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50300790
PNG
(CHEMBL567160 | O2-Acetoxymethyl-1-{2-[2-(4-(1-(4-a...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1COC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H27F3N6O8S/c1-17(36)42-16-43-32-35(38)33-12-2-3-21(33)15-41-25(37)13-18-4-6-19(7-5-18)23-14-24(26(27,28)29)31-34(23)20-8-10-22(11-9-20)44(30,39)40/h4-11,14,21H,2-3,12-13,15-16H2,1H3,(H2,30,39,40)/b35-32-/t21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.34E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50300788
PNG
(CHEMBL568719 | O2-Acetoxymethyl-1-{N-[2-(2-(4-(1-(...)
Show SMILES CN(CCOC(=O)Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F)[N+](\[O-])=N\OCOC(C)=O
Show InChI InChI=1S/C24H25F3N6O8S/c1-16(34)40-15-41-30-33(36)31(2)11-12-39-23(35)13-17-3-5-18(6-4-17)21-14-22(24(25,26)27)29-32(21)19-7-9-20(10-8-19)42(28,37)38/h3-10,14H,11-13,15H2,1-2H3,(H2,28,37,38)/b33-30-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.54E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50300791
PNG
(5-(4-Carboxymethylphenyl)-1-(4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CC(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N2O4S/c1-29(27,28)15-8-6-14(7-9-15)24-16(11-17(23-24)19(20,21)22)13-4-2-12(3-5-13)10-18(25)26/h2-9,11H,10H2,1H3,(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.52E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)


Article DOI: 10.1016/j.bmc.2009.05.046
BindingDB Entry DOI: 10.7270/Q2DF6S5V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%