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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'cabrita' and Initial = 'ej'   
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 (Cyclooxygenase-2)


(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=1/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)
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9.00E+3n/an/an/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX2


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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)
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9.00E+3n/an/an/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX1


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lipoxygenase-1


(Glycine max (soybean))
BDBM50445691
PNG
(CHEMBL243677)
Show SMILES Oc1ccc(cc1O)-c1cc(O)c2c(cccc2=O)o1
Show InChI InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16,18-19H
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1.80E+4n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Lineweaver-Burk ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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1.94E+4n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Mixed noncompetitive type inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Line...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM50157555
PNG
(2-(3,4-dihydroxyphenyl)-4H-chromen-4-one | 3',4'-d...)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
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8.45E+4n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Mixed noncompetitive type inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Line...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM50445690
PNG
(CHEMBL457821)
Show SMILES Oc1cccc(c1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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9.54E+4n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Lineweaver-Burk ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM50312650
PNG
(5,4'-dihydroxyflavone | 5-hydroxy-2-(4-hydroxyphen...)
Show SMILES Oc1ccc(cc1)-c1cc(O)c2c(cccc2=O)o1
Show InChI InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16,18H
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1.03E+5n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Mixed noncompetitive type inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Line...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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1.07E+5n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Lineweaver-Burk ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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1.22E+5n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Lineweaver-Burk ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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1.78E+5n/an/an/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Mixed noncompetitive type inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by Line...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/a 60n/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX2


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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n/an/a 120n/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of human COX2 measured after pre-incubation of enzyme with compound


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
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=1/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)
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n/an/a 1.35E+3n/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus system


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachidonic acid as substrate preincubated for 10 mins followed by substrate ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50157555
PNG
(2-(3,4-dihydroxyphenyl)-4H-chromen-4-one | 3',4'-d...)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
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n/an/a 1.70E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachidonic acid as substrate preincubated for 10 mins followed by substrate ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50077325
PNG
(2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one |...)
Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachidonic acid as substrate preincubated for 10 mins followed by substrate ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50445691
PNG
(CHEMBL243677)
Show SMILES Oc1ccc(cc1O)-c1cc(O)c2c(cccc2=O)o1
Show InChI InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16,18-19H
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n/an/a 2.90E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachidonic acid as substrate preincubated for 10 mins followed by substrate ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 4.00E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachidonic acid as substrate preincubated for 10 mins followed by substrate ...


Eur J Med Chem 72: 137-45 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.030
BindingDB Entry DOI: 10.7270/Q27H1M2P
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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n/an/a 6.05E+4n/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Instantaneous inhibition of human COX2 measured immediately after incubation of enzyme with compound


J Med Chem 54: 8555-62 (2011)


Article DOI: 10.1021/jm201090k
BindingDB Entry DOI: 10.7270/Q2W95B6H
More data for this
Ligand-Target Pair