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PubMed code 21319773

Compile data set for download or QSAR
Found 8 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
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
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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Article
PubMed
n/an/a 300n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of ram seminal vesicle COX-1 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50193718
PNG
(2-(2,4-dihydroxy-phenyl)-5-hydroxy-8,8-dimethyl-3-...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(oc2cc3-[#8]C([#6])([#6])[#6]=[#6]-c3c(-[#8])c2c1=O)-c1ccc(-[#8])cc1-[#8] |c:15|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8-12,26-28H,7H2,1-4H3
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PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of ram seminal vesicle COX-1 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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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Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50193718
PNG
(2-(2,4-dihydroxy-phenyl)-5-hydroxy-8,8-dimethyl-3-...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(oc2cc3-[#8]C([#6])([#6])[#6]=[#6]-c3c(-[#8])c2c1=O)-c1ccc(-[#8])cc1-[#8] |c:15|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8-12,26-28H,7H2,1-4H3
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PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50242014
PNG
(CHEMBL464006 | Morusin | Morusin, 3 | TCMDC-124149...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(oc2c3-[#6]=[#6]C([#6])([#6])[#8]-c3cc(-[#8])c2c1=O)-c1ccc(-[#8])cc1-[#8] |c:10|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
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PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50242014
PNG
(CHEMBL464006 | Morusin | Morusin, 3 | TCMDC-124149...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(oc2c3-[#6]=[#6]C([#6])([#6])[#8]-c3cc(-[#8])c2c1=O)-c1ccc(-[#8])cc1-[#8] |c:10|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
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PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX12


(Homo sapiens (Human))
BDBM50242014
PNG
(CHEMBL464006 | Morusin | Morusin, 3 | TCMDC-124149...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(oc2c3-[#6]=[#6]C([#6])([#6])[#8]-c3cc(-[#8])c2c1=O)-c1ccc(-[#8])cc1-[#8] |c:10|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of 12-LOX


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50242014
PNG
(CHEMBL464006 | Morusin | Morusin, 3 | TCMDC-124149...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(oc2c3-[#6]=[#6]C([#6])([#6])[#8]-c3cc(-[#8])c2c1=O)-c1ccc(-[#8])cc1-[#8] |c:10|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
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Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Veterinary and Pharmaceutical Sciences Brno

Curated by ChEMBL


Assay Description
Inhibition of ram seminal vesicle COX-1 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay


J Nat Prod 74: 614-9 (2011)


Article DOI: 10.1021/np100638h
BindingDB Entry DOI: 10.7270/Q2Z89CRW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%