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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'leisser' and Initial = 'k'   
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))
BDBM50217120
PNG
(1,2-dihydro-7-methoxy-3-(2,3,4-trimethoxyphenyl)-n...)
Show SMILES COc1ccc2C=C(CCc2c1)c1ccc(OC)c(OC)c1OC |c:6|
Show InChI InChI=1S/C20H22O4/c1-21-16-8-7-13-11-15(6-5-14(13)12-16)17-9-10-18(22-2)20(24-4)19(17)23-3/h7-12H,5-6H2,1-4H3
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n/an/a 15n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50217117
PNG
(2-(2,3,4-trimethoxyphenyl)-1H-indene | CHEMBL22856...)
Show SMILES COc1ccc(C2=Cc3ccccc3C2)c(OC)c1OC |t:6|
Show InChI InChI=1S/C18H18O3/c1-19-16-9-8-15(17(20-2)18(16)21-3)14-10-12-6-4-5-7-13(12)11-14/h4-10H,11H2,1-3H3
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n/an/a 30n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217121
PNG
(1,2-dihydro-3-(3,4-dimethoxyphenyl)-7-methoxynapht...)
Show SMILES COc1ccc2C=C(CCc2c1)c1ccc(OC)c(OC)c1 |c:6|
Show InChI InChI=1S/C19H20O3/c1-20-17-8-6-14-10-13(4-5-15(14)11-17)16-7-9-18(21-2)19(12-16)22-3/h6-12H,4-5H2,1-3H3
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n/an/a 30n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
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 35n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50217121
PNG
(1,2-dihydro-3-(3,4-dimethoxyphenyl)-7-methoxynapht...)
Show SMILES COc1ccc2C=C(CCc2c1)c1ccc(OC)c(OC)c1 |c:6|
Show InChI InChI=1S/C19H20O3/c1-20-17-8-6-14-10-13(4-5-15(14)11-17)16-7-9-18(21-2)19(12-16)22-3/h6-12H,4-5H2,1-3H3
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n/an/a 380n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50217115
PNG
(2-(2-methoxyphenyl)-1H-indene | CHEMBL376583)
Show SMILES COc1ccccc1C1=Cc2ccccc2C1 |t:9|
Show InChI InChI=1S/C16H14O/c1-17-16-9-5-4-8-15(16)14-10-12-6-2-3-7-13(12)11-14/h2-10H,11H2,1H3
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n/an/a 460n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50217119
PNG
(1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene ...)
Show SMILES COc1ccc(C2=Cc3ccccc3CC2)c(OC)c1OC |t:6|
Show InChI InChI=1S/C19H20O3/c1-20-17-11-10-16(18(21-2)19(17)22-3)15-9-8-13-6-4-5-7-14(13)12-15/h4-7,10-12H,8-9H2,1-3H3
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n/an/a 480n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 535n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217119
PNG
(1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene ...)
Show SMILES COc1ccc(C2=Cc3ccccc3CC2)c(OC)c1OC |t:6|
Show InChI InChI=1S/C19H20O3/c1-20-17-11-10-16(18(21-2)19(17)22-3)15-9-8-13-6-4-5-7-14(13)12-15/h4-7,10-12H,8-9H2,1-3H3
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n/an/a 660n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 996n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217117
PNG
(2-(2,3,4-trimethoxyphenyl)-1H-indene | CHEMBL22856...)
Show SMILES COc1ccc(C2=Cc3ccccc3C2)c(OC)c1OC |t:6|
Show InChI InChI=1S/C18H18O3/c1-19-16-9-8-15(17(20-2)18(16)21-3)14-10-12-6-4-5-7-13(12)11-14/h4-10H,11H2,1-3H3
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n/an/a 1.33E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50217118
PNG
(5-(2-1H-indenyl)-1,3-benzodioxole | CHEMBL229139)
Show SMILES C1Oc2ccc(cc2O1)C1=Cc2ccccc2C1 |t:11|
Show InChI InChI=1S/C16H12O2/c1-2-4-12-8-14(7-11(12)3-1)13-5-6-15-16(9-13)18-10-17-15/h1-7,9H,8,10H2
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n/an/a 1.28E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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)
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50217116
PNG
(1,2-dihydro-3-(3,4-dimethoxyphenyl)naphthalene | C...)
Show SMILES COc1ccc(cc1OC)C1=Cc2ccccc2CC1 |t:11|
Show InChI InChI=1S/C18H18O2/c1-19-17-10-9-16(12-18(17)20-2)15-8-7-13-5-3-4-6-14(13)11-15/h3-6,9-12H,7-8H2,1-2H3
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n/an/a 6.11E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217115
PNG
(2-(2-methoxyphenyl)-1H-indene | CHEMBL376583)
Show SMILES COc1ccccc1C1=Cc2ccccc2C1 |t:9|
Show InChI InChI=1S/C16H14O/c1-17-16-9-5-4-8-15(16)14-10-12-6-2-3-7-13(12)11-14/h2-10H,11H2,1H3
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n/an/a 6.23E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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)
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217122
PNG
(5-(1,2-dihydro-3-naphthalenyl)-1,3-benzodioxole | ...)
Show SMILES C1Oc2ccc(cc2O1)C1=Cc2ccccc2CC1 |t:11|
Show InChI InChI=1S/C17H14O2/c1-2-4-13-9-14(6-5-12(13)3-1)15-7-8-16-17(10-15)19-11-18-16/h1-4,7-10H,5-6,11H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217116
PNG
(1,2-dihydro-3-(3,4-dimethoxyphenyl)naphthalene | C...)
Show SMILES COc1ccc(cc1OC)C1=Cc2ccccc2CC1 |t:11|
Show InChI InChI=1S/C18H18O2/c1-19-17-10-9-16(12-18(17)20-2)15-8-7-13-5-3-4-6-14(13)11-15/h3-6,9-12H,7-8H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217118
PNG
(5-(2-1H-indenyl)-1,3-benzodioxole | CHEMBL229139)
Show SMILES C1Oc2ccc(cc2O1)C1=Cc2ccccc2C1 |t:11|
Show InChI InChI=1S/C16H12O2/c1-2-4-12-8-14(7-11(12)3-1)13-5-6-15-16(9-13)18-10-17-15/h1-7,9H,8,10H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50217122
PNG
(5-(1,2-dihydro-3-naphthalenyl)-1,3-benzodioxole | ...)
Show SMILES C1Oc2ccc(cc2O1)C1=Cc2ccccc2CC1 |t:11|
Show InChI InChI=1S/C17H14O2/c1-2-4-13-9-14(6-5-12(13)3-1)15-7-8-16-17(10-15)19-11-18-16/h1-4,7-10H,5-6,11H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50217120
PNG
(1,2-dihydro-7-methoxy-3-(2,3,4-trimethoxyphenyl)-n...)
Show SMILES COc1ccc2C=C(CCc2c1)c1ccc(OC)c(OC)c1OC |c:6|
Show InChI InChI=1S/C20H22O4/c1-21-16-8-7-13-11-15(6-5-14(13)12-16)17-9-10-18(22-2)20(24-4)19(17)23-3/h7-12H,5-6H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by measuring PGE2


Bioorg Med Chem 15: 6109-18 (2007)


Article DOI: 10.1016/j.bmc.2007.06.030
BindingDB Entry DOI: 10.7270/Q2G160JR
More data for this
Ligand-Target Pair