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Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'hussain' and Initial = 'f'   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 60n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome c oxidase subunit 2


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

Assay Description
Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followe...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193713
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3n)
Show SMILES Cc1ccc(cc1C)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C22H21N5OS/c1-15-9-10-19(11-16(15)2)27-13-18(24-25-27)14-29-22-23-20(12-21(28)26(22)3)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3
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n/an/a 82n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193706
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3g)
Show SMILES CCc1ccc(cc1)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C22H21N5OS/c1-3-16-9-11-19(12-10-16)27-14-18(24-25-27)15-29-22-23-20(13-21(28)26(22)2)17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3
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n/an/a 94n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193709
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3j)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2F)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16FN5OS/c1-25-19(27)11-17(14-7-3-2-4-8-14)22-20(25)28-13-15-12-26(24-23-15)18-10-6-5-9-16(18)21/h2-12H,13H2,1H3
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n/an/a 122n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193717
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3r)
Show SMILES Cn1c(SCc2cn(nn2)-c2cccc(c2)[N+]([O-])=O)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C21H18N6O3S/c1-14-8-9-17(27(29)30)10-19(14)26-12-16(23-24-26)13-31-21-22-18(11-20(28)25(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
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n/an/a 153n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM189387
PNG
(3-((1-(2-chlorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Clc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10ClN5O2/c16-11-4-1-2-5-12(11)21-9-10(18-19-21)8-20-14-13(23-15(20)22)6-3-7-17-14/h1-7,9H,8H2
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n/an/a 190n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193701
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3b)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(F)cc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16FN5OS/c1-25-19(27)11-18(14-5-3-2-4-6-14)22-20(25)28-13-16-12-26(24-23-16)17-9-7-15(21)8-10-17/h2-12H,13H2,1H3
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Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM189384
PNG
(3-((1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)...)
Show SMILES O=c1oc2cccnc2n1Cc1cn(nn1)-c1cccnc1
Show InChI InChI=1S/C14H10N6O2/c21-14-19(13-12(22-14)4-2-6-16-13)8-10-9-20(18-17-10)11-3-1-5-15-7-11/h1-7,9H,8H2
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n/an/a 230n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


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

Assay Description
Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-v...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
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 270n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome c oxidase subunit 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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TBA

Assay Description
Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followe...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193703
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3d)
Show SMILES Cc1ccccc1-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C21H19N5OS/c1-15-8-6-7-11-19(15)26-13-17(23-24-26)14-28-21-22-18(12-20(27)25(21)2)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3
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n/an/a 302n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM189386
PNG
(3-((1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl...)
Show SMILES Brc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10BrN5O2/c16-11-4-1-2-5-12(11)21-9-10(18-19-21)8-20-14-13(23-15(20)22)6-3-7-17-14/h1-7,9H,8H2
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n/an/a 310n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM189389
PNG
(3-((1-(2-fluorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Fc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10FN5O2/c16-11-4-1-2-5-12(11)21-9-10(18-19-21)8-20-14-13(23-15(20)22)6-3-7-17-14/h1-7,9H,8H2
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n/an/a 370n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193702
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3c)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2Br)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16BrN5OS/c1-25-19(27)11-17(14-7-3-2-4-8-14)22-20(25)28-13-15-12-26(24-23-15)18-10-6-5-9-16(18)21/h2-12H,13H2,1H3
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n/an/a 437n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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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TBA

Assay Description
Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-v...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193710
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3k)
Show SMILES Cn1c(SCc2cn(nn2)-c2cccc(Cl)c2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16ClN5OS/c1-25-19(27)11-18(14-6-3-2-4-7-14)22-20(25)28-13-16-12-26(24-23-16)17-9-5-8-15(21)10-17/h2-12H,13H2,1H3
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n/an/a 502n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193712
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3m)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2Cl)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16ClN5OS/c1-25-19(27)11-17(14-7-3-2-4-8-14)22-20(25)28-13-15-12-26(24-23-15)18-10-6-5-9-16(18)21/h2-12H,13H2,1H3
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n/an/a 577n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193716
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3q)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(cc2)[N+]([O-])=O)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16N6O3S/c1-24-19(27)11-18(14-5-3-2-4-6-14)21-20(24)30-13-15-12-25(23-22-15)16-7-9-17(10-8-16)26(28)29/h2-12H,13H2,1H3
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n/an/a 587n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000541
PNG
((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)
Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1
Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
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n/an/a 630n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins follo...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM189394
PNG
(3-((1-o-tolyl-1H-1,2,3-triazol-4-yl)methyl)oxazolo...)
Show SMILES Cc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C16H13N5O2/c1-11-5-2-3-6-13(11)21-10-12(18-19-21)9-20-15-14(23-16(20)22)7-4-8-17-15/h2-8,10H,9H2,1H3
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n/an/a 650n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM189397
PNG
(3-((1-(2-methoxyphenyl)-1H-1,2,3-triazol-4-yl)meth...)
Show SMILES COc1ccccc1-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C16H13N5O3/c1-23-13-6-3-2-5-12(13)21-10-11(18-19-21)9-20-15-14(24-16(20)22)7-4-8-17-15/h2-8,10H,9H2,1H3
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n/an/a 740n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193700
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3a)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(Br)cc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16BrN5OS/c1-25-19(27)11-18(14-5-3-2-4-6-14)22-20(25)28-13-16-12-26(24-23-16)17-9-7-15(21)8-10-17/h2-12H,13H2,1H3
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n/an/a 744n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50558938
PNG
(CHEMBL4797337)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)CC(CC(=O)c2ccccn2)C1=O
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n/an/a 810n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins follo...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50558934
PNG
(CHEMBL4754218)
Show SMILES Cc1ccc(cc1)C(=O)CC1CC(=O)N(C1=O)c1ccc(cc1)S(N)(=O)=O
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n/an/a 860n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins follo...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193704
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3e)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H17N5OS/c1-24-19(26)12-18(15-8-4-2-5-9-15)21-20(24)27-14-16-13-25(23-22-16)17-10-6-3-7-11-17/h2-13H,14H2,1H3
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n/an/a 916n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50558934
PNG
(CHEMBL4754218)
Show SMILES Cc1ccc(cc1)C(=O)CC1CC(=O)N(C1=O)c1ccc(cc1)S(N)(=O)=O
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n/an/a 980n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followe...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193714
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3o)
Show SMILES COc1ccc(cc1)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C21H19N5O2S/c1-25-20(27)12-19(15-6-4-3-5-7-15)22-21(25)29-14-16-13-26(24-23-16)17-8-10-18(28-2)11-9-17/h3-13H,14H2,1-2H3
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n/an/a 1.14E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193708
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3i)
Show SMILES COc1ccccc1-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C21H19N5O2S/c1-25-20(27)12-17(15-8-4-3-5-9-15)22-21(25)29-14-16-13-26(24-23-16)18-10-6-7-11-19(18)28-2/h3-13H,14H2,1-2H3
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n/an/a 1.31E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193705
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3f)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(cc2)C(C)(C)C)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C24H25N5OS/c1-24(2,3)18-10-12-20(13-11-18)29-15-19(26-27-29)16-31-23-25-21(14-22(30)28(23)4)17-8-6-5-7-9-17/h5-15H,16H2,1-4H3
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n/an/a 1.34E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193707
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3h)
Show SMILES CCOc1ccc(cc1)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C22H21N5O2S/c1-3-29-19-11-9-18(10-12-19)27-14-17(24-25-27)15-30-22-23-20(13-21(28)26(22)2)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193715
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3p)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(Cl)cc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16ClN5OS/c1-25-19(27)11-18(14-5-3-2-4-6-14)22-20(25)28-13-16-12-26(24-23-16)17-9-7-15(21)8-10-17/h2-12H,13H2,1H3
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n/an/a 1.56E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM193711
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3l)
Show SMILES Cn1c(SCc2cn(nn2)-c2cccnc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C19H16N6OS/c1-24-18(26)10-17(14-6-3-2-4-7-14)21-19(24)27-13-15-12-25(23-22-15)16-8-5-9-20-11-16/h2-12H,13H2,1H3
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n/an/a 1.74E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...


Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016433
PNG
(CHEMBL3264693)
Show SMILES Clc1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11ClN4OS/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-23-16-18-14-3-1-2-4-15(14)22-16/h1-9H,10H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50558936
PNG
(CHEMBL4794507)
Show SMILES COc1ccc(cc1)C(=O)CC1CC(=O)N(C1=O)c1ccc(cc1)S(N)(=O)=O
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followe...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016431
PNG
(CHEMBL3264691)
Show SMILES COc1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C17H14N4O2S/c1-22-14-8-6-13(7-9-14)21-10-12(19-20-21)11-24-17-18-15-4-2-3-5-16(15)23-17/h2-10H,11H2,1H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016401
PNG
(CHEMBL3264699)
Show SMILES Fc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11FN4OS/c17-12-5-1-3-7-14(12)21-9-11(19-20-21)10-23-16-18-13-6-2-4-8-15(13)22-16/h1-9H,10H2
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n/an/a 2.40E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM189385
PNG
(3-((1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl)methy...)
Show SMILES Fc1ccc(cc1)-n1cc(Cn2c3ncccc3oc2=O)nn1
Show InChI InChI=1S/C15H10FN5O2/c16-10-3-5-12(6-4-10)21-9-11(18-19-21)8-20-14-13(23-15(20)22)2-1-7-17-14/h1-7,9H,8H2
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n/an/a 2.49E+3n/an/an/an/an/a30



Hamdard University (Jamia Hamdard)



Assay Description
In a typical assay, 10 µL of test compound of different concentrations (dissolvedin dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 µ...


Chem Biol Drug Des 87: 918-26 (2016)


Article DOI: 10.1111/cbdd.12724
BindingDB Entry DOI: 10.7270/Q28914NR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016438
PNG
(CHEMBL3264698)
Show SMILES Brc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11BrN4OS/c17-12-5-1-3-7-14(12)21-9-11(19-20-21)10-23-16-18-13-6-2-4-8-15(13)22-16/h1-9H,10H2
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n/an/a 2.75E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016435
PNG
(CHEMBL3264695)
Show SMILES Brc1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11BrN4OS/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-23-16-18-14-3-1-2-4-15(14)22-16/h1-9H,10H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016428
PNG
(CHEMBL3264702)
Show SMILES CCOc1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C18H16N4O2S/c1-2-23-15-9-7-14(8-10-15)22-11-13(20-21-22)12-25-18-19-16-5-3-4-6-17(16)24-18/h3-11H,2,12H2,1H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016434
PNG
(CHEMBL3264694)
Show SMILES Clc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11ClN4OS/c17-12-5-1-3-7-14(12)21-9-11(19-20-21)10-23-16-18-13-6-2-4-8-15(13)22-16/h1-9H,10H2
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n/an/a 3.53E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016442
PNG
(CHEMBL3264690)
Show SMILES CCc1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C18H16N4OS/c1-2-13-7-9-15(10-8-13)22-11-14(20-21-22)12-24-18-19-16-5-3-4-6-17(16)23-18/h3-11H,2,12H2,1H3
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n/an/a 3.80E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016427
PNG
(CHEMBL3264701)
Show SMILES CC(C)(C)c1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C20H20N4OS/c1-20(2,3)14-8-10-16(11-9-14)24-12-15(22-23-24)13-26-19-21-17-6-4-5-7-18(17)25-19/h4-12H,13H2,1-3H3
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n/an/a 3.85E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016429
PNG
(CHEMBL3264703)
Show SMILES C(Sc1nc2ccccc2o1)c1cn(nn1)-c1cccnc1
Show InChI InChI=1S/C15H11N5OS/c1-2-6-14-13(5-1)17-15(21-14)22-10-11-9-20(19-18-11)12-4-3-7-16-8-12/h1-9H,10H2
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n/an/a 3.98E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50558937
PNG
(CHEMBL4779865)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)CC(CC(=O)c2ccccc2)C1=O
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n/an/a 4.23E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followe...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111863
BindingDB Entry DOI: 10.7270/Q27S7SFQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016419
PNG
(CHEMBL3264700)
Show SMILES Cc1ccc(cc1C)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C18H16N4OS/c1-12-7-8-15(9-13(12)2)22-10-14(20-21-22)11-24-18-19-16-5-3-4-6-17(16)23-18/h3-10H,11H2,1-2H3
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n/an/a 4.35E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016432
PNG
(CHEMBL3264692)
Show SMILES Clc1cccc(c1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11ClN4OS/c17-11-4-3-5-13(8-11)21-9-12(19-20-21)10-23-16-18-14-6-1-2-7-15(14)22-16/h1-9H,10H2
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n/an/a 4.63E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Eur J Med Chem 81: 204-17 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.012
BindingDB Entry DOI: 10.7270/Q2GM88VQ
More data for this
Ligand-Target Pair
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