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PubMed code 24900317

Compile data set for download or QSAR
Found 11 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-1 (COX-1)


(Homo sapiens (Human))
BDBM50326129
PNG
(Indometacin)
Show SMILES Cc1c(CC(O)=O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO3/c1-11-15(10-17(21)22)14-4-2-3-5-16(14)20(11)18(23)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3,(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX1


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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PubMed
n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX1


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50326129
PNG
(Indometacin)
Show SMILES Cc1c(CC(O)=O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO3/c1-11-15(10-17(21)22)14-4-2-3-5-16(14)20(11)18(23)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3,(H,21,22)
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n/an/a 3.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(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)
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX1


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
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)
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Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50362893
PNG
(CHEMBL1946565)
Show SMILES CCc1c(CC(O)=O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H16ClNO3/c1-2-16-15(11-18(22)23)14-5-3-4-6-17(14)21(16)19(24)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,23)
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PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX1


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50362894
PNG
(CHEMBL1946749)
Show SMILES OC(=O)Cc1c(-c2ccccc2)n(C(=O)c2ccc(Cl)cc2)c2ccccc12
Show InChI InChI=1S/C23H16ClNO3/c24-17-12-10-16(11-13-17)23(28)25-20-9-5-4-8-18(20)19(14-21(26)27)22(25)15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27)
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PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50362894
PNG
(CHEMBL1946749)
Show SMILES OC(=O)Cc1c(-c2ccccc2)n(C(=O)c2ccc(Cl)cc2)c2ccccc12
Show InChI InChI=1S/C23H16ClNO3/c24-17-12-10-16(11-13-17)23(28)25-20-9-5-4-8-18(20)19(14-21(26)27)22(25)15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27)
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n/an/a>4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX1


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50362893
PNG
(CHEMBL1946565)
Show SMILES CCc1c(CC(O)=O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H16ClNO3/c1-2-16-15(11-18(22)23)14-5-3-4-6-17(14)21(16)19(24)12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,23)
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Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2


ACS Med Chem Lett 2: 353-357 (2011)


Article DOI: 10.1021/ml100292y
BindingDB Entry DOI: 10.7270/Q2XK8G0P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%