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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50008832   
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
Prostaglandin G/H synthase 2


(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)
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n/an/a 220n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522764
PNG
(CHEMBL4437518)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:14|
Show InChI InChI=1S/C22H15NO4/c24-21(17-6-9-18(10-7-17)23(25)26)11-5-15-13-20-19-4-2-1-3-16(19)8-12-22(20)27-14-15/h1-13H,14H2/b11-5+
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n/an/a 250n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522768
PNG
(CHEMBL4574215)
Show SMILES Clc1ccc(C(=O)\C=C\C2=Cc3c(OC2)ccc2ccccc32)c(Cl)c1 |t:9|
Show InChI InChI=1S/C22H14Cl2O2/c23-16-7-8-18(20(24)12-16)21(25)9-5-14-11-19-17-4-2-1-3-15(17)6-10-22(19)26-13-14/h1-12H,13H2/b9-5+
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n/an/a 290n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522773
PNG
(CHEMBL4591257)
Show SMILES Fc1ccccc1C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:12|
Show InChI InChI=1S/C22H15FO2/c23-20-8-4-3-7-18(20)21(24)11-9-15-13-19-17-6-2-1-5-16(17)10-12-22(19)25-14-15/h1-13H,14H2/b11-9+
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Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522769
PNG
(CHEMBL4583354)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:15|
Show InChI InChI=1S/C23H15F3O2/c24-23(25,26)18-9-6-17(7-10-18)21(27)11-5-15-13-20-19-4-2-1-3-16(19)8-12-22(20)28-14-15/h1-13H,14H2/b11-5+
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n/an/a 330n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522770
PNG
(CHEMBL4450248)
Show SMILES Fc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:12|
Show InChI InChI=1S/C18H13FO2/c19-16-8-6-14(7-9-16)17(20)10-5-13-11-15-3-1-2-4-18(15)21-12-13/h1-11H,12H2/b10-5+
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n/an/a 370n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522772
PNG
(CHEMBL4567855)
Show SMILES COc1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:13|
Show InChI InChI=1S/C23H18O3/c1-25-19-10-7-18(8-11-19)22(24)12-6-16-14-21-20-5-3-2-4-17(20)9-13-23(21)26-15-16/h2-14H,15H2,1H3/b12-6+
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n/an/a 380n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522767
PNG
(CHEMBL4584799)
Show SMILES CCc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:13|
Show InChI InChI=1S/C20H18O2/c1-2-15-7-10-17(11-8-15)19(21)12-9-16-13-18-5-3-4-6-20(18)22-14-16/h3-13H,2,14H2,1H3/b12-9+
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n/an/a 390n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522765
PNG
(CHEMBL4448997)
Show SMILES Brc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:12|
Show InChI InChI=1S/C18H13BrO2/c19-16-8-6-14(7-9-16)17(20)10-5-13-11-15-3-1-2-4-18(15)21-12-13/h1-11H,12H2/b10-5+
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n/an/a 420n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522763
PNG
(CHEMBL4570476)
Show SMILES CCc1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:13|
Show InChI InChI=1S/C24H20O2/c1-2-17-7-10-20(11-8-17)23(25)13-9-18-15-22-21-6-4-3-5-19(21)12-14-24(22)26-16-18/h3-15H,2,16H2,1H3/b13-9+
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n/an/a 430n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522771
PNG
(CHEMBL4562121)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:15|
Show InChI InChI=1S/C20H18O4/c1-22-19-10-8-15(12-20(19)23-2)17(21)9-7-14-11-16-5-3-4-6-18(16)24-13-14/h3-12H,13H2,1-2H3/b9-7+
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n/an/a 460n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522774
PNG
(CHEMBL4533060)
Show SMILES COc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:13|
Show InChI InChI=1S/C19H16O3/c1-21-17-9-7-15(8-10-17)18(20)11-6-14-12-16-4-2-3-5-19(16)22-13-14/h2-12H,13H2,1H3/b11-6+
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n/an/a 460n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50522766
PNG
(CHEMBL4440945)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:15|
Show InChI InChI=1S/C19H13F3O2/c20-19(21,22)16-8-6-14(7-9-16)17(23)10-5-13-11-15-3-1-2-4-18(15)24-12-13/h1-11H,12H2/b10-5+
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n/an/a 830n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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)
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n/an/a 6.13E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522767
PNG
(CHEMBL4584799)
Show SMILES CCc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:13|
Show InChI InChI=1S/C20H18O2/c1-2-15-7-10-17(11-8-15)19(21)12-9-16-13-18-5-3-4-6-20(18)22-14-16/h3-13H,2,14H2,1H3/b12-9+
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n/an/a 6.22E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522773
PNG
(CHEMBL4591257)
Show SMILES Fc1ccccc1C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:12|
Show InChI InChI=1S/C22H15FO2/c23-20-8-4-3-7-18(20)21(24)11-9-15-13-19-17-6-2-1-5-16(17)10-12-22(19)25-14-15/h1-13H,14H2/b11-9+
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n/an/a 6.41E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522771
PNG
(CHEMBL4562121)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:15|
Show InChI InChI=1S/C20H18O4/c1-22-19-10-8-15(12-20(19)23-2)17(21)9-7-14-11-16-5-3-4-6-18(16)24-13-14/h3-12H,13H2,1-2H3/b9-7+
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n/an/a 7.08E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522765
PNG
(CHEMBL4448997)
Show SMILES Brc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:12|
Show InChI InChI=1S/C18H13BrO2/c19-16-8-6-14(7-9-16)17(20)10-5-13-11-15-3-1-2-4-18(15)21-12-13/h1-11H,12H2/b10-5+
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n/an/a 7.21E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522766
PNG
(CHEMBL4440945)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:15|
Show InChI InChI=1S/C19H13F3O2/c20-19(21,22)16-8-6-14(7-9-16)17(23)10-5-13-11-15-3-1-2-4-18(15)24-12-13/h1-11H,12H2/b10-5+
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n/an/a 7.75E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522764
PNG
(CHEMBL4437518)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:14|
Show InChI InChI=1S/C22H15NO4/c24-21(17-6-9-18(10-7-17)23(25)26)11-5-15-13-20-19-4-2-1-3-16(19)8-12-22(20)27-14-15/h1-13H,14H2/b11-5+
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n/an/a 7.77E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522768
PNG
(CHEMBL4574215)
Show SMILES Clc1ccc(C(=O)\C=C\C2=Cc3c(OC2)ccc2ccccc32)c(Cl)c1 |t:9|
Show InChI InChI=1S/C22H14Cl2O2/c23-16-7-8-18(20(24)12-16)21(25)9-5-14-11-19-17-4-2-1-3-15(17)6-10-22(19)26-13-14/h1-12H,13H2/b9-5+
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Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522770
PNG
(CHEMBL4450248)
Show SMILES Fc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:12|
Show InChI InChI=1S/C18H13FO2/c19-16-8-6-14(7-9-16)17(20)10-5-13-11-15-3-1-2-4-18(15)21-12-13/h1-11H,12H2/b10-5+
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.32E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522769
PNG
(CHEMBL4583354)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:15|
Show InChI InChI=1S/C23H15F3O2/c24-23(25,26)18-9-6-17(7-10-18)21(27)11-5-15-13-20-19-4-2-1-3-16(19)8-12-22(20)28-14-15/h1-13H,14H2/b11-5+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.63E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522763
PNG
(CHEMBL4570476)
Show SMILES CCc1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:13|
Show InChI InChI=1S/C24H20O2/c1-2-17-7-10-20(11-8-17)23(25)13-9-18-15-22-21-6-4-3-5-19(21)12-14-24(22)26-16-18/h3-15H,2,16H2,1H3/b13-9+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.89E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522772
PNG
(CHEMBL4567855)
Show SMILES COc1ccc(cc1)C(=O)\C=C\C1=Cc2c(OC1)ccc1ccccc21 |t:13|
Show InChI InChI=1S/C23H18O3/c1-25-19-10-7-18(8-11-19)22(24)12-6-16-14-21-20-5-3-2-4-17(20)9-13-23(21)26-15-16/h2-14H,15H2,1H3/b12-6+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.04E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50522774
PNG
(CHEMBL4533060)
Show SMILES COc1ccc(cc1)C(=O)\C=C\C1=Cc2ccccc2OC1 |t:13|
Show InChI InChI=1S/C19H16O3/c1-21-17-9-7-15(8-10-17)18(20)11-6-14-12-16-4-2-3-5-19(16)22-13-14/h2-12H,13H2,1H3/b11-6+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.20E+3n/an/an/an/an/an/a



Zhejiang Ocean University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 29: 1909-1912 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.051
BindingDB Entry DOI: 10.7270/Q22F7RVP
More data for this
Ligand-Target Pair