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PubMed code 24406103

Compile data set for download or QSAR
Found 77 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 (cyclooxygenase)


(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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PubMed
n/an/a 210n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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PubMed
n/an/a 610n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 1.91E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111808
PNG
(2,6-Bis(4-diethyl-aminobenzylidene)cyclohexanone (...)
Show SMILES CCN(CC)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)N(CC)CC)C2=O)cc1
Show InChI InChI=1S/C28H36N2O/c1-5-29(6-2)26-16-12-22(13-17-26)20-24-10-9-11-25(28(24)31)21-23-14-18-27(19-15-23)30(7-3)8-4/h12-21H,5-11H2,1-4H3/b24-20+,25-21+
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n/an/a 2.41E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
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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n/an/a 3.24E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111814
PNG
(2,5-Bis[4-(methylaminoethanol)benzylidene] cyclope...)
Show SMILES CNC(CO)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C25H30N2O3/c1-26-23(15-28)19-7-3-17(4-8-19)13-21-11-12-22(25(21)30)14-18-5-9-20(10-6-18)24(16-29)27-2/h3-10,13-14,23-24,26-29H,11-12,15-16H2,1-2H3/b21-13+,22-14+
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n/an/a 3.78E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111810
PNG
((1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]- 1,...)
Show SMILES CNC(CO)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(CO)NC)cc1
Show InChI InChI=1S/C23H28N2O3/c1-24-22(15-26)19-9-3-17(4-10-19)7-13-21(28)14-8-18-5-11-20(12-6-18)23(16-27)25-2/h3-14,22-27H,15-16H2,1-2H3/b13-7+,14-8+
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n/an/a 4.23E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111809
PNG
(2,6-Bis[2-methyl-4(N-ethyl-N-ethylacetonitrile) an...)
Show SMILES CCN(CC)C(C#C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3C)C(C#C)N(CC)CC)C2=O)c(C)c1
Show InChI InChI=1S/C36H44N2O/c1-9-34(37(11-3)12-4)30-20-18-28(26(7)22-30)24-32-16-15-17-33(36(32)39)25-29-19-21-31(23-27(29)8)35(10-2)38(13-5)14-6/h1-2,18-25,34-35H,11-17H2,3-8H3/b32-24+,33-25+
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n/an/a 4.48E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM29532
PNG
((1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 4.88E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111805
PNG
(2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohe...)
Show SMILES CNC(CO)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C26H32N2O3/c1-27-24(16-29)20-10-6-18(7-11-20)14-22-4-3-5-23(26(22)31)15-19-8-12-21(13-9-19)25(17-30)28-2/h6-15,24-25,27-30H,3-5,16-17H2,1-2H3/b22-14+,23-15+
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n/an/a 4.96E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111817
PNG
(2,5-Bis(4-diethylaminobenzylidene)cyclopentanone (...)
Show SMILES CCN(CC)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)N(CC)CC)C2=O)cc1
Show InChI InChI=1S/C27H34N2O/c1-5-28(6-2)25-15-9-21(10-16-25)19-23-13-14-24(27(23)30)20-22-11-17-26(18-12-22)29(7-3)8-4/h9-12,15-20H,5-8,13-14H2,1-4H3/b23-19+,24-20+
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n/an/a 5.48E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111809
PNG
(2,6-Bis[2-methyl-4(N-ethyl-N-ethylacetonitrile) an...)
Show SMILES CCN(CC)C(C#C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3C)C(C#C)N(CC)CC)C2=O)c(C)c1
Show InChI InChI=1S/C36H44N2O/c1-9-34(37(11-3)12-4)30-20-18-28(26(7)22-30)24-32-16-15-17-33(36(32)39)25-29-19-21-31(23-27(29)8)35(10-2)38(13-5)14-6/h1-2,18-25,34-35H,11-17H2,3-8H3/b32-24+,33-25+
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n/an/a 5.89E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111813
PNG
((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...)
Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1
Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+
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n/an/a 5.98E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111812
PNG
((1E,4E)‐1,5‐bis[4‐(diethylamino)...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)N(CC)CC)cc1
Show InChI InChI=1S/C25H32N2O/c1-5-26(6-2)23-15-9-21(10-16-23)13-19-25(28)20-14-22-11-17-24(18-12-22)27(7-3)8-4/h9-20H,5-8H2,1-4H3/b19-13+,20-14+
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n/an/a 6.98E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111807
PNG
(2,6-Bis(2,3-dimethoxybenzylidene)cyclohexanone (3))
Show SMILES COc1cccc(\C=C2/CCC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C24H26O5/c1-26-20-12-6-10-18(23(20)28-3)14-16-8-5-9-17(22(16)25)15-19-11-7-13-21(27-2)24(19)29-4/h6-7,10-15H,5,8-9H2,1-4H3/b16-14+,17-15+
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n/an/a 7.34E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111820
PNG
((2E,5E)‐2,5‐bis(2‐phenylpropylid...)
Show SMILES CC(C=C1CCC(=CC(C)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C23H24O/c1-17(19-9-5-3-6-10-19)15-21-13-14-22(23(21)24)16-18(2)20-11-7-4-8-12-20/h3-12,15-18H,13-14H2,1-2H3
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n/an/a 7.48E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111813
PNG
((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...)
Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1
Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+
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n/an/a 7.89E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111806
PNG
((2E,6E)‐2,6‐bis[(4‐tert‐ b...)
Show SMILES CC(C)(C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(C)(C)C)C2=O)cc1
Show InChI InChI=1S/C28H34O/c1-27(2,3)24-14-10-20(11-15-24)18-22-8-7-9-23(26(22)29)19-21-12-16-25(17-13-21)28(4,5)6/h10-19H,7-9H2,1-6H3/b22-18+,23-19+
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n/an/a 8.95E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 9.23E+3n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111817
PNG
(2,5-Bis(4-diethylaminobenzylidene)cyclopentanone (...)
Show SMILES CCN(CC)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)N(CC)CC)C2=O)cc1
Show InChI InChI=1S/C27H34N2O/c1-5-28(6-2)25-15-9-21(10-16-25)19-23-13-14-24(27(23)30)20-22-11-17-26(18-12-22)29(7-3)8-4/h9-12,15-20H,5-8,13-14H2,1-4H3/b23-19+,24-20+
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n/an/a 1.02E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111811
PNG
((1Z,4Z)–1-5-Bis[2,3(dimethoxy)phenyl]-1,4- pe...)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2cccc(OC)c2OC)c1OC
Show InChI InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3/b13-11+,14-12+
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n/an/a 1.04E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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n/an/a 1.04E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111807
PNG
(2,6-Bis(2,3-dimethoxybenzylidene)cyclohexanone (3))
Show SMILES COc1cccc(\C=C2/CCC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C24H26O5/c1-26-20-12-6-10-18(23(20)28-3)14-16-8-5-9-17(22(16)25)15-19-11-7-13-21(27-2)24(19)29-4/h6-7,10-15H,5,8-9H2,1-4H3/b16-14+,17-15+
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n/an/a 1.10E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM29532
PNG
((1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111808
PNG
(2,6-Bis(4-diethyl-aminobenzylidene)cyclohexanone (...)
Show SMILES CCN(CC)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)N(CC)CC)C2=O)cc1
Show InChI InChI=1S/C28H36N2O/c1-5-29(6-2)26-16-12-22(13-17-26)20-24-10-9-11-25(28(24)31)21-23-14-18-27(19-15-23)30(7-3)8-4/h12-21H,5-11H2,1-4H3/b24-20+,25-21+
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n/an/a 1.21E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111811
PNG
((1Z,4Z)–1-5-Bis[2,3(dimethoxy)phenyl]-1,4- pe...)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2cccc(OC)c2OC)c1OC
Show InChI InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3/b13-11+,14-12+
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n/an/a 1.48E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111805
PNG
(2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohe...)
Show SMILES CNC(CO)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C26H32N2O3/c1-27-24(16-29)20-10-6-18(7-11-20)14-22-4-3-5-23(26(22)31)15-19-8-12-21(13-9-19)25(17-30)28-2/h6-15,24-25,27-30H,3-5,16-17H2,1-2H3/b22-14+,23-15+
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n/an/a 1.59E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111812
PNG
((1E,4E)‐1,5‐bis[4‐(diethylamino)...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)N(CC)CC)cc1
Show InChI InChI=1S/C25H32N2O/c1-5-26(6-2)23-15-9-21(10-16-23)13-19-25(28)20-14-22-11-17-24(18-12-22)27(7-3)8-4/h9-20H,5-8H2,1-4H3/b19-13+,20-14+
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n/an/a 1.61E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111810
PNG
((1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]- 1,...)
Show SMILES CNC(CO)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(CO)NC)cc1
Show InChI InChI=1S/C23H28N2O3/c1-24-22(15-26)19-9-3-17(4-10-19)7-13-21(28)14-8-18-5-11-20(12-6-18)23(16-27)25-2/h3-14,22-27H,15-16H2,1-2H3/b13-7+,14-8+
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n/an/a 1.64E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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n/an/a 1.65E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111809
PNG
(2,6-Bis[2-methyl-4(N-ethyl-N-ethylacetonitrile) an...)
Show SMILES CCN(CC)C(C#C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3C)C(C#C)N(CC)CC)C2=O)c(C)c1
Show InChI InChI=1S/C36H44N2O/c1-9-34(37(11-3)12-4)30-20-18-28(26(7)22-30)24-32-16-15-17-33(36(32)39)25-29-19-21-31(23-27(29)8)35(10-2)38(13-5)14-6/h1-2,18-25,34-35H,11-17H2,3-8H3/b32-24+,33-25+
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n/an/a 1.67E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111813
PNG
((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...)
Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1
Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+
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n/an/a 1.74E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111814
PNG
(2,5-Bis[4-(methylaminoethanol)benzylidene] cyclope...)
Show SMILES CNC(CO)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C25H30N2O3/c1-26-23(15-28)19-7-3-17(4-8-19)13-21-11-12-22(25(21)30)14-18-5-9-20(10-6-18)24(16-29)27-2/h3-10,13-14,23-24,26-29H,11-12,15-16H2,1-2H3/b21-13+,22-14+
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n/an/a 1.91E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111818
PNG
((2E,6E)‐2,6‐bis(2‐phenylpropylid...)
Show SMILES CC(C=C1CCCC(=CC(C)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C24H26O/c1-18(20-10-5-3-6-11-20)16-22-14-9-15-23(24(22)25)17-19(2)21-12-7-4-8-13-21/h3-8,10-13,16-19H,9,14-15H2,1-2H3
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n/an/a 2.03E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111805
PNG
(2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohe...)
Show SMILES CNC(CO)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C26H32N2O3/c1-27-24(16-29)20-10-6-18(7-11-20)14-22-4-3-5-23(26(22)31)15-19-8-12-21(13-9-19)25(17-30)28-2/h6-15,24-25,27-30H,3-5,16-17H2,1-2H3/b22-14+,23-15+
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n/an/a 2.21E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111810
PNG
((1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]- 1,...)
Show SMILES CNC(CO)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(CO)NC)cc1
Show InChI InChI=1S/C23H28N2O3/c1-24-22(15-26)19-9-3-17(4-10-19)7-13-21(28)14-8-18-5-11-20(12-6-18)23(16-27)25-2/h3-14,22-27H,15-16H2,1-2H3/b13-7+,14-8+
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n/an/a 2.36E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111815
PNG
((2E,5E)‐2,5‐bis[(4‐tert‐bu...)
Show SMILES CC(C)(C)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)C(C)(C)C)C2=O)cc1
Show InChI InChI=1S/C27H32O/c1-26(2,3)23-13-7-19(8-14-23)17-21-11-12-22(25(21)28)18-20-9-15-24(16-10-20)27(4,5)6/h7-10,13-18H,11-12H2,1-6H3/b21-17+,22-18+
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n/an/a 2.45E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111809
PNG
(2,6-Bis[2-methyl-4(N-ethyl-N-ethylacetonitrile) an...)
Show SMILES CCN(CC)C(C#C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3C)C(C#C)N(CC)CC)C2=O)c(C)c1
Show InChI InChI=1S/C36H44N2O/c1-9-34(37(11-3)12-4)30-20-18-28(26(7)22-30)24-32-16-15-17-33(36(32)39)25-29-19-21-31(23-27(29)8)35(10-2)38(13-5)14-6/h1-2,18-25,34-35H,11-17H2,3-8H3/b32-24+,33-25+
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n/an/a 3.00E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM29532
PNG
((1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 3.13E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111817
PNG
(2,5-Bis(4-diethylaminobenzylidene)cyclopentanone (...)
Show SMILES CCN(CC)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)N(CC)CC)C2=O)cc1
Show InChI InChI=1S/C27H34N2O/c1-5-28(6-2)25-15-9-21(10-16-25)19-23-13-14-24(27(23)30)20-22-11-17-26(18-12-22)29(7-3)8-4/h9-12,15-20H,5-8,13-14H2,1-4H3/b23-19+,24-20+
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n/an/a 3.20E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111807
PNG
(2,6-Bis(2,3-dimethoxybenzylidene)cyclohexanone (3))
Show SMILES COc1cccc(\C=C2/CCC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C24H26O5/c1-26-20-12-6-10-18(23(20)28-3)14-16-8-5-9-17(22(16)25)15-19-11-7-13-21(27-2)24(19)29-4/h6-7,10-15H,5,8-9H2,1-4H3/b16-14+,17-15+
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n/an/a 3.33E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111814
PNG
(2,5-Bis[4-(methylaminoethanol)benzylidene] cyclope...)
Show SMILES CNC(CO)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C25H30N2O3/c1-26-23(15-28)19-7-3-17(4-8-19)13-21-11-12-22(25(21)30)14-18-5-9-20(10-6-18)24(16-29)27-2/h3-10,13-14,23-24,26-29H,11-12,15-16H2,1-2H3/b21-13+,22-14+
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n/an/a 3.59E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50265039
PNG
((1E,4E)‐1,5‐bis(4‐tert‐but...)
Show SMILES CC(C)(C)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H30O/c1-24(2,3)21-13-7-19(8-14-21)11-17-23(26)18-12-20-9-15-22(16-10-20)25(4,5)6/h7-18H,1-6H3/b17-11+,18-12+
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n/an/a 3.70E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111812
PNG
((1E,4E)‐1,5‐bis[4‐(diethylamino)...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)N(CC)CC)cc1
Show InChI InChI=1S/C25H32N2O/c1-5-26(6-2)23-15-9-21(10-16-23)13-19-25(28)20-14-22-11-17-24(18-12-22)27(7-3)8-4/h9-20H,5-8H2,1-4H3/b19-13+,20-14+
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n/an/a 3.77E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111808
PNG
(2,6-Bis(4-diethyl-aminobenzylidene)cyclohexanone (...)
Show SMILES CCN(CC)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)N(CC)CC)C2=O)cc1
Show InChI InChI=1S/C28H36N2O/c1-5-29(6-2)26-16-12-22(13-17-26)20-24-10-9-11-25(28(24)31)21-23-14-18-27(19-15-23)30(7-3)8-4/h12-21H,5-11H2,1-4H3/b24-20+,25-21+
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n/an/a 3.85E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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n/an/a 4.02E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111813
PNG
((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...)
Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1
Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+
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n/an/a 4.11E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111811
PNG
((1Z,4Z)–1-5-Bis[2,3(dimethoxy)phenyl]-1,4- pe...)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2cccc(OC)c2OC)c1OC
Show InChI InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3/b13-11+,14-12+
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n/an/a 4.15E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111806
PNG
((2E,6E)‐2,6‐bis[(4‐tert‐ b...)
Show SMILES CC(C)(C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(C)(C)C)C2=O)cc1
Show InChI InChI=1S/C28H34O/c1-27(2,3)24-14-10-20(11-15-24)18-22-8-7-9-23(26(22)29)19-21-12-16-25(17-13-21)28(4,5)6/h10-19H,7-9H2,1-6H3/b22-18+,23-19+
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n/an/a 4.32E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM111813
PNG
((1E,4E)-1,5-Bis[2-methyl-4(N-ethyl-Nethylacetonitr...)
Show SMILES CCN(CC)C(C#N)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2C)C(C#N)N(CC)CC)c(C)c1
Show InChI InChI=1S/C31H38N4O/c1-7-34(8-2)30(21-32)27-13-11-25(23(5)19-27)15-17-29(36)18-16-26-12-14-28(20-24(26)6)31(22-33)35(9-3)10-4/h11-20,30-31H,7-10H2,1-6H3/b17-15+,18-16+
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n/an/a 4.61E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM111805
PNG
(2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohe...)
Show SMILES CNC(CO)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C26H32N2O3/c1-27-24(16-29)20-10-6-18(7-11-20)14-22-4-3-5-23(26(22)31)15-19-8-12-21(13-9-19)25(17-30)28-2/h6-15,24-25,27-30H,3-5,16-17H2,1-2H3/b22-14+,23-15+
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n/an/a 4.66E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111807
PNG
(2,6-Bis(2,3-dimethoxybenzylidene)cyclohexanone (3))
Show SMILES COc1cccc(\C=C2/CCC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C24H26O5/c1-26-20-12-6-10-18(23(20)28-3)14-16-8-5-9-17(22(16)25)15-19-11-7-13-21(27-2)24(19)29-4/h6-7,10-15H,5,8-9H2,1-4H3/b16-14+,17-15+
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n/an/a 4.78E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM50265039
PNG
((1E,4E)‐1,5‐bis(4‐tert‐but...)
Show SMILES CC(C)(C)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H30O/c1-24(2,3)21-13-7-19(8-14-21)11-17-23(26)18-12-20-9-15-22(16-10-20)25(4,5)6/h7-18H,1-6H3/b17-11+,18-12+
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n/an/a 5.19E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM111807
PNG
(2,6-Bis(2,3-dimethoxybenzylidene)cyclohexanone (3))
Show SMILES COc1cccc(\C=C2/CCC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C24H26O5/c1-26-20-12-6-10-18(23(20)28-3)14-16-8-5-9-17(22(16)25)15-19-11-7-13-21(27-2)24(19)29-4/h6-7,10-15H,5,8-9H2,1-4H3/b16-14+,17-15+
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n/an/a 5.32E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50265039
PNG
((1E,4E)‐1,5‐bis(4‐tert‐but...)
Show SMILES CC(C)(C)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H30O/c1-24(2,3)21-13-7-19(8-14-21)11-17-23(26)18-12-20-9-15-22(16-10-20)25(4,5)6/h7-18H,1-6H3/b17-11+,18-12+
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n/an/a 5.32E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111806
PNG
((2E,6E)‐2,6‐bis[(4‐tert‐ b...)
Show SMILES CC(C)(C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(C)(C)C)C2=O)cc1
Show InChI InChI=1S/C28H34O/c1-27(2,3)24-14-10-20(11-15-24)18-22-8-7-9-23(26(22)29)19-21-12-16-25(17-13-21)28(4,5)6/h10-19H,7-9H2,1-6H3/b22-18+,23-19+
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n/an/a 5.33E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111810
PNG
((1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]- 1,...)
Show SMILES CNC(CO)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(CO)NC)cc1
Show InChI InChI=1S/C23H28N2O3/c1-24-22(15-26)19-9-3-17(4-10-19)7-13-21(28)14-8-18-5-11-20(12-6-18)23(16-27)25-2/h3-14,22-27H,15-16H2,1-2H3/b13-7+,14-8+
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n/an/a 5.64E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM111810
PNG
((1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]- 1,...)
Show SMILES CNC(CO)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(CO)NC)cc1
Show InChI InChI=1S/C23H28N2O3/c1-24-22(15-26)19-9-3-17(4-10-19)7-13-21(28)14-8-18-5-11-20(12-6-18)23(16-27)25-2/h3-14,22-27H,15-16H2,1-2H3/b13-7+,14-8+
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n/an/a 5.66E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111817
PNG
(2,5-Bis(4-diethylaminobenzylidene)cyclopentanone (...)
Show SMILES CCN(CC)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)N(CC)CC)C2=O)cc1
Show InChI InChI=1S/C27H34N2O/c1-5-28(6-2)25-15-9-21(10-16-25)19-23-13-14-24(27(23)30)20-22-11-17-26(18-12-22)29(7-3)8-4/h9-12,15-20H,5-8,13-14H2,1-4H3/b23-19+,24-20+
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n/an/a 5.68E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM111809
PNG
(2,6-Bis[2-methyl-4(N-ethyl-N-ethylacetonitrile) an...)
Show SMILES CCN(CC)C(C#C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3C)C(C#C)N(CC)CC)C2=O)c(C)c1
Show InChI InChI=1S/C36H44N2O/c1-9-34(37(11-3)12-4)30-20-18-28(26(7)22-30)24-32-16-15-17-33(36(32)39)25-29-19-21-31(23-27(29)8)35(10-2)38(13-5)14-6/h1-2,18-25,34-35H,11-17H2,3-8H3/b32-24+,33-25+
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n/an/a 5.78E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM29532
PNG
((1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 5.78E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111815
PNG
((2E,5E)‐2,5‐bis[(4‐tert‐bu...)
Show SMILES CC(C)(C)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)C(C)(C)C)C2=O)cc1
Show InChI InChI=1S/C27H32O/c1-26(2,3)23-13-7-19(8-14-23)17-21-11-12-22(25(21)28)18-20-9-15-24(16-10-20)27(4,5)6/h7-10,13-18H,11-12H2,1-6H3/b21-17+,22-18+
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n/an/a 6.00E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111819
PNG
((3E,6E)‐2,8‐diphenylnona‐3,6R...)
Show SMILES CC(C=CC(=O)C=CC(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H22O/c1-17(19-9-5-3-6-10-19)13-15-21(22)16-14-18(2)20-11-7-4-8-12-20/h3-18H,1-2H3
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n/an/a 6.07E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111811
PNG
((1Z,4Z)–1-5-Bis[2,3(dimethoxy)phenyl]-1,4- pe...)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2cccc(OC)c2OC)c1OC
Show InChI InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3/b13-11+,14-12+
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n/an/a 6.29E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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n/an/a 6.38E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM111811
PNG
((1Z,4Z)–1-5-Bis[2,3(dimethoxy)phenyl]-1,4- pe...)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2cccc(OC)c2OC)c1OC
Show InChI InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3/b13-11+,14-12+
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n/an/a 7.07E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111805
PNG
(2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohe...)
Show SMILES CNC(CO)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C26H32N2O3/c1-27-24(16-29)20-10-6-18(7-11-20)14-22-4-3-5-23(26(22)31)15-19-8-12-21(13-9-19)25(17-30)28-2/h6-15,24-25,27-30H,3-5,16-17H2,1-2H3/b22-14+,23-15+
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n/an/a 8.24E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111815
PNG
((2E,5E)‐2,5‐bis[(4‐tert‐bu...)
Show SMILES CC(C)(C)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)C(C)(C)C)C2=O)cc1
Show InChI InChI=1S/C27H32O/c1-26(2,3)23-13-7-19(8-14-23)17-21-11-12-22(25(21)28)18-20-9-15-24(16-10-20)27(4,5)6/h7-10,13-18H,11-12H2,1-6H3/b21-17+,22-18+
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n/an/a 8.32E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111814
PNG
(2,5-Bis[4-(methylaminoethanol)benzylidene] cyclope...)
Show SMILES CNC(CO)c1ccc(\C=C2/CC\C(=C/c3ccc(cc3)C(CO)NC)C2=O)cc1
Show InChI InChI=1S/C25H30N2O3/c1-26-23(15-28)19-7-3-17(4-8-19)13-21-11-12-22(25(21)30)14-18-5-9-20(10-6-18)24(16-29)27-2/h3-10,13-14,23-24,26-29H,11-12,15-16H2,1-2H3/b21-13+,22-14+
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n/an/a 8.95E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111818
PNG
((2E,6E)‐2,6‐bis(2‐phenylpropylid...)
Show SMILES CC(C=C1CCCC(=CC(C)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C24H26O/c1-18(20-10-5-3-6-11-20)16-22-14-9-15-23(24(22)25)17-19(2)21-12-7-4-8-13-21/h3-8,10-13,16-19H,9,14-15H2,1-2H3
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n/an/a 9.47E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM111812
PNG
((1E,4E)‐1,5‐bis[4‐(diethylamino)...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)N(CC)CC)cc1
Show InChI InChI=1S/C25H32N2O/c1-5-26(6-2)23-15-9-21(10-16-23)13-19-25(28)20-14-22-11-17-24(18-12-22)27(7-3)8-4/h9-20H,5-8H2,1-4H3/b19-13+,20-14+
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n/an/a 9.49E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase (LOX)


(Glycine max (Soybean))
BDBM111812
PNG
((1E,4E)‐1,5‐bis[4‐(diethylamino)...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)N(CC)CC)cc1
Show InChI InChI=1S/C25H32N2O/c1-5-26(6-2)23-15-9-21(10-16-23)13-19-25(28)20-14-22-11-17-24(18-12-22)27(7-3)8-4/h9-20H,5-8H2,1-4H3/b19-13+,20-14+
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n/an/a 9.51E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM29532
PNG
((1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 9.64E+4n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111819
PNG
((3E,6E)‐2,8‐diphenylnona‐3,6R...)
Show SMILES CC(C=CC(=O)C=CC(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H22O/c1-17(19-9-5-3-6-10-19)13-15-21(22)16-14-18(2)20-11-7-4-8-12-20/h3-18H,1-2H3
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n/an/a 1.25E+5n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111818
PNG
((2E,6E)‐2,6‐bis(2‐phenylpropylid...)
Show SMILES CC(C=C1CCCC(=CC(C)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C24H26O/c1-18(20-10-5-3-6-11-20)16-22-14-9-15-23(24(22)25)17-19(2)21-12-7-4-8-13-21/h3-8,10-13,16-19H,9,14-15H2,1-2H3
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n/an/a 1.94E+5n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111819
PNG
((3E,6E)‐2,8‐diphenylnona‐3,6R...)
Show SMILES CC(C=CC(=O)C=CC(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H22O/c1-17(19-9-5-3-6-10-19)13-15-21(22)16-14-18(2)20-11-7-4-8-12-20/h3-18H,1-2H3
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n/an/a 1.95E+5n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM111820
PNG
((2E,5E)‐2,5‐bis(2‐phenylpropylid...)
Show SMILES CC(C=C1CCC(=CC(C)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C23H24O/c1-17(19-9-5-3-6-10-19)15-21-13-14-22(23(21)24)16-18(2)20-11-7-4-8-12-20/h3-12,15-18H,13-14H2,1-2H3
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n/an/a 3.20E+5n/an/an/an/an/an/a



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%