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Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'shafi' and Initial = 's'   
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 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)
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 320n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prio...


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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))
BDBM50494435
PNG
(CHEMBL3087872)
Show SMILES Cc1ccc2n(Cc3cn(nn3)-c3ccc(F)cc3)c(=O)oc2c1
Show InChI InChI=1S/C17H13FN4O2/c1-11-2-7-15-16(8-11)24-17(23)21(15)9-13-10-22(20-19-13)14-5-3-12(18)4-6-14/h2-8,10H,9H2,1H3
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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 human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prio...


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50494436
PNG
(CHEMBL3087875)
Show SMILES Clc1ccc(cc1)-n1cc(Cn2c3cc(Cl)ccc3oc2=O)nn1
Show InChI InChI=1S/C16H10Cl2N4O2/c17-10-1-4-13(5-2-10)22-9-12(19-20-22)8-21-14-7-11(18)3-6-15(14)24-16(21)23/h1-7,9H,8H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prio...


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
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))
BDBM50494439
PNG
(CHEMBL3087873)
Show SMILES Cc1ccc2oc(=O)n(Cc3cn(nn3)-c3ccc(Br)cc3)c2c1
Show InChI InChI=1S/C17H13BrN4O2/c1-11-2-7-16-15(8-11)21(17(23)24-16)9-13-10-22(20-19-13)14-5-3-12(18)4-6-14/h2-8,10H,9H2,1H3
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n/an/a 2.78E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prio...


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
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))
BDBM50494437
PNG
(CHEMBL3087876)
Show SMILES Fc1ccccc1-n1cc(Cn2c3cc(Cl)ccc3oc2=O)nn1
Show InChI InChI=1S/C16H10ClFN4O2/c17-10-5-6-15-14(7-10)21(16(23)24-15)8-11-9-22(20-19-11)13-4-2-1-3-12(13)18/h1-7,9H,8H2
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n/an/a 3.10E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prio...


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
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))
BDBM50494440
PNG
(CHEMBL3087874)
Show SMILES Cc1ccc2n(Cc3cn(nn3)-c3ccccc3Cl)c(=O)oc2c1
Show InChI InChI=1S/C17H13ClN4O2/c1-11-6-7-15-16(8-11)24-17(23)21(15)9-12-10-22(20-19-12)14-5-3-2-4-13(14)18/h2-8,10H,9H2,1H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prio...


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
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
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016437
PNG
(CHEMBL3264697)
Show SMILES Cc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C17H14N4OS/c1-12-6-2-4-8-15(12)21-10-13(19-20-21)11-23-17-18-14-7-3-5-9-16(14)22-17/h2-10H,11H2,1H3
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n/an/a 4.68E+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))
BDBM50016430
PNG
(CHEMBL3264704)
Show SMILES Clc1ncccc1-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C15H10ClN5OS/c16-14-12(5-3-7-17-14)21-8-10(19-20-21)9-23-15-18-11-4-1-2-6-13(11)22-15/h1-8H,9H2
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PubMed
n/an/a 5.03E+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
Tyrosinase


(Mus musculus (Mouse))
BDBM175278
PNG
((E)-2,3-bis(4-Hydroxyphenyl)acrylonitrile (21))
Show SMILES Oc1ccc(\C=C(\C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H11NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-9,17-18H/b13-9-
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n/an/a 5.06E+3n/an/an/an/a6.8n/a



Indian Institute of Integrative Medicine



Assay Description
The reaction mixture contained 50 mM phosphate buffer, pH 6.8, 0.05% L-DOPA and the supernatant (tyrosinase). After incubation in the absence or pres...


Bioorg Chem 64: 97-102 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.001
BindingDB Entry DOI: 10.7270/Q28C9V13
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016436
PNG
(CHEMBL3264696)
Show SMILES Fc1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11FN4OS/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 5.21E+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))
BDBM50494438
PNG
(CHEMBL3087871)
Show SMILES Cc1ccc2n(Cc3cn(nn3)-c3ccc(Cl)cc3)c(=O)oc2c1
Show InChI InChI=1S/C17H13ClN4O2/c1-11-2-7-15-16(8-11)24-17(23)21(15)9-13-10-22(20-19-13)14-5-3-12(18)4-6-14/h2-8,10H,9H2,1H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prio...


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50016441
PNG
(CHEMBL3264689)
Show SMILES C(Sc1nc2ccccc2o1)c1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C16H12N4OS/c1-2-6-13(7-3-1)20-10-12(18-19-20)11-22-16-17-14-8-4-5-9-15(14)21-16/h1-10H,11H2
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n/an/a 6.42E+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))
BDBM50016439
PNG
(CHEMBL3264687)
Show SMILES [O-][N+](=O)c1cccc(c1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11N5O3S/c22-21(23)13-5-3-4-12(8-13)20-9-11(18-19-20)10-25-16-17-14-6-1-2-7-15(14)24-16/h1-9H,10H2
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n/an/a 9.58E+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))
BDBM50016440
PNG
(CHEMBL3264688)
Show SMILES [O-][N+](=O)c1ccc(cc1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11N5O3S/c22-21(23)13-7-5-12(6-8-13)20-9-11(18-19-20)10-25-16-17-14-3-1-2-4-15(14)24-16/h1-9H,10H2
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n/an/a 9.87E+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
Tyrosinase


(Mus musculus (Mouse))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 1.08E+4n/an/an/an/a6.8n/a



Indian Institute of Integrative Medicine



Assay Description
The reaction mixture contained 50 mM phosphate buffer, pH 6.8, 0.05% L-DOPA and the supernatant (tyrosinase). After incubation in the absence or pres...


Bioorg Chem 64: 97-102 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.001
BindingDB Entry DOI: 10.7270/Q28C9V13
More data for this
Ligand-Target Pair
Chloroquine resistance transporter


(Plasmodium falciparum)
BDBM50563441
PNG
(CHEMBL4745810)
Show SMILES COc1cc(NC(c2ccc(CN3CCNCC3)cc2)c2cccc(Cl)c2)n2nc(C)nc2n1
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n/an/a 1.25E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]-CQ transport incubated for 1.5 hrs by m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113227
BindingDB Entry DOI: 10.7270/Q2R49VH9
More data for this
Ligand-Target Pair
Chloroquine resistance transporter


(Plasmodium falciparum)
BDBM50563442
PNG
(CHEMBL4754685)
Show SMILES Clc1ccc(cc1)C(Nc1ccnc2cc(Cl)ccc12)c1ccc(CN2CCN(Cc3ccc(cc3)C(Nc3ccnc4cc(Cl)ccc34)c3cccc(Cl)c3)CC2)cc1
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n/an/a 1.56E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]-CQ transport incubated for 1.5 hrs by m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113227
BindingDB Entry DOI: 10.7270/Q2R49VH9
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM175269
PNG
(Trans-4-Styryl-phenol (8))
Show SMILES Oc1ccc(\C=C/c2ccccc2)cc1
Show InChI InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-
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n/an/a 1.74E+4n/an/an/an/a6.8n/a



Indian Institute of Integrative Medicine



Assay Description
The reaction mixture contained 50 mM phosphate buffer, pH 6.8, 0.05% L-DOPA and the supernatant (tyrosinase). After incubation in the absence or pres...


Bioorg Chem 64: 97-102 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.001
BindingDB Entry DOI: 10.7270/Q28C9V13
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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 2.04E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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 1


(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 2.42E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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 1


(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 2.57E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Eur J Med Chem 70: 579-88 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.032
BindingDB Entry DOI: 10.7270/Q2N87DQ9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50028529
PNG
(CHEMBL3355597)
Show SMILES Clc1cccc(Cl)c1COc1nnc(COc2ccccc2\C=C2\SC(=O)NC2=O)o1
Show InChI InChI=1S/C20H13Cl2N3O5S/c21-13-5-3-6-14(22)12(13)9-29-20-25-24-17(30-20)10-28-15-7-2-1-4-11(15)8-16-18(26)23-19(27)31-16/h1-8H,9-10H2,(H,23,26,27)/b16-8+
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n/an/a 2.90E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 87: 175-85 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.010
BindingDB Entry DOI: 10.7270/Q2T72K08
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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 3.84E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50028526
PNG
(CHEMBL3338895)
Show SMILES O=C1NC(=O)\C(S1)=C/c1ccccc1OCc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C19H13N3O4S/c23-17-15(27-19(24)20-17)10-13-8-4-5-9-14(13)25-11-16-21-22-18(26-16)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,23,24)/b15-10+
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n/an/a 4.10E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 87: 175-85 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.010
BindingDB Entry DOI: 10.7270/Q2T72K08
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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 4.44E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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
Tyrosinase


(Mus musculus (Mouse))
BDBM175267
PNG
(Trans-4-Styrylbenzonitrile (6))
Show SMILES N#Cc1ccc(\C=C/c2ccccc2)cc1
Show InChI InChI=1S/C15H11N/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-11H/b7-6-
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n/an/a 5.00E+4n/an/an/an/a6.8n/a



Indian Institute of Integrative Medicine



Assay Description
The reaction mixture contained 50 mM phosphate buffer, pH 6.8, 0.05% L-DOPA and the supernatant (tyrosinase). After incubation in the absence or pres...


Bioorg Chem 64: 97-102 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.001
BindingDB Entry DOI: 10.7270/Q28C9V13
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM175271
PNG
(Trans-1-fluoro-4-(4-methoxystyryl)benzene (10))
Show SMILES COc1ccc(\C=C/c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H13FO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,1H3/b3-2-
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n/an/a 5.00E+4n/an/an/an/a6.8n/a



Indian Institute of Integrative Medicine



Assay Description
The reaction mixture contained 50 mM phosphate buffer, pH 6.8, 0.05% L-DOPA and the supernatant (tyrosinase). After incubation in the absence or pres...


Bioorg Chem 64: 97-102 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.001
BindingDB Entry DOI: 10.7270/Q28C9V13
More data for this
Ligand-Target Pair
Chloroquine resistance transporter


(Plasmodium falciparum)
BDBM50563440
PNG
(CHEMBL4784051)
Show SMILES COc1cc(NC(c2ccc(CN3CCCC3)cc2)c2cccc(Cl)c2)c2ncccc2c1
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n/an/a 5.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]-CQ transport incubated for 1.5 hrs by m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113227
BindingDB Entry DOI: 10.7270/Q2R49VH9
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM175272
PNG
(Trans-2-Bromo-1-methoxy-4-styryl-benzene (11))
Show SMILES COc1ccc(\C=C/c2ccccc2)cc1Br
Show InChI InChI=1S/C15H13BrO/c1-17-15-10-9-13(11-14(15)16)8-7-12-5-3-2-4-6-12/h2-11H,1H3/b8-7-
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n/an/a 5.62E+4n/an/an/an/a6.8n/a



Indian Institute of Integrative Medicine



Assay Description
The reaction mixture contained 50 mM phosphate buffer, pH 6.8, 0.05% L-DOPA and the supernatant (tyrosinase). After incubation in the absence or pres...


Bioorg Chem 64: 97-102 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.001
BindingDB Entry DOI: 10.7270/Q28C9V13
More data for this
Ligand-Target Pair
Chloroquine resistance transporter


(Plasmodium falciparum)
BDBM50563439
PNG
(CHEMBL4748649)
Show SMILES COc1cc(NC(c2ccc(CN3CCNCC3)cc2)c2cccc(Cl)c2)c2ncccc2c1
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n/an/a 6.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]-CQ transport incubated for 1.5 hrs by m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113227
BindingDB Entry DOI: 10.7270/Q2R49VH9
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM175263
PNG
(Trans-1-Fluoro-4-styryl-benzene (2))
Show SMILES Fc1ccc(\C=C/c2ccccc2)cc1
Show InChI InChI=1S/C14H11F/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6-
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n/an/a 7.94E+4n/an/an/an/a6.8n/a



Indian Institute of Integrative Medicine



Assay Description
The reaction mixture contained 50 mM phosphate buffer, pH 6.8, 0.05% L-DOPA and the supernatant (tyrosinase). After incubation in the absence or pres...


Bioorg Chem 64: 97-102 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.001
BindingDB Entry DOI: 10.7270/Q28C9V13
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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 8.08E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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 1


(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 8.83E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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 1


(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 8.94E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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 1


(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 9.66E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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 1


(Homo sapiens (Human))
BDBM50016430
PNG
(CHEMBL3264704)
Show SMILES Clc1ncccc1-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C15H10ClN5OS/c16-14-12(5-3-7-17-14)21-8-10(19-20-21)9-23-15-18-11-4-1-2-6-13(11)22-15/h1-8H,9H2
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n/an/a 1.03E+5n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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 1


(Homo sapiens (Human))
BDBM50016439
PNG
(CHEMBL3264687)
Show SMILES [O-][N+](=O)c1cccc(c1)-n1cc(CSc2nc3ccccc3o2)nn1
Show InChI InChI=1S/C16H11N5O3S/c22-21(23)13-5-3-4-12(8-13)20-9-11(18-19-20)10-25-16-17-14-6-1-2-7-15(14)24-16/h1-9H,10H2
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n/an/a 1.04E+5n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX-1 (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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