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Compile Data Set for Download or QSAR

Found 64 hits with Last Name = 'singla' 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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50218528
PNG
(3-(4-((benzyl(ethyl)amino)methyl)phenyl)-6,7-dimet...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OC)c(OC)cc2oc1=O
Show InChI InChI=1S/C27H27NO4/c1-4-28(17-19-8-6-5-7-9-19)18-20-10-12-21(13-11-20)23-14-22-15-25(30-2)26(31-3)16-24(22)32-27(23)29/h5-16H,4,17-18H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellmans met...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10949
PNG
(3-(4-{[Benzyl(methyl)amino]methyl}-phenyl)-6,7-dim...)
Show SMILES COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
Show InChI InChI=1S/C26H25NO4/c1-27(16-18-7-5-4-6-8-18)17-19-9-11-20(12-10-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H,16-17H2,1-3H3
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n/an/a 45n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
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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n/an/a 180n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
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 280n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015563
PNG
(CHEMBL1242554)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H15N5O3/c29-28(30)19-13-11-16(12-14-19)21-20(15-27(26-21)18-9-5-2-6-10-18)23-25-24-22(31-23)17-7-3-1-4-8-17/h1-15H
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n/an/a 310n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015564
PNG
(CHEMBL3265358)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14N6O3/c29-28(30)18-8-6-15(7-9-18)20-19(14-27(26-20)17-4-2-1-3-5-17)22-25-24-21(31-22)16-10-12-23-13-11-16/h1-14H
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n/an/a 500n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015565
PNG
(CHEMBL3265351)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H14ClN5O3/c24-17-10-6-16(7-11-17)22-25-26-23(32-22)20-14-28(18-4-2-1-3-5-18)27-21(20)15-8-12-19(13-9-15)29(30)31/h1-14H
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n/an/a 1.20E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015566
PNG
(CHEMBL1242275)
Show SMILES c1c(-c2nnc(o2)-c2ccccc2)c(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H16N4O/c1-4-10-17(11-5-1)21-20(16-27(26-21)19-14-8-3-9-15-19)23-25-24-22(28-23)18-12-6-2-7-13-18/h1-16H
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n/an/a 1.50E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 1.82E+3n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015567
PNG
(CHEMBL3265354)
Show SMILES Fc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14FN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
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n/an/a 2.30E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534614
PNG
(CHEMBL4470726)
Show SMILES O=c1cc(OCCCN2CCN(CC2)c2ccccc2)c2ccccc2o1
Show InChI InChI=1S/C22H24N2O3/c25-22-17-21(19-9-4-5-10-20(19)27-22)26-16-6-11-23-12-14-24(15-13-23)18-7-2-1-3-8-18/h1-5,7-10,17H,6,11-16H2
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n/an/a 2.42E+3n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015568
PNG
(CHEMBL3265355)
Show SMILES Clc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14ClN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
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n/an/a 4.40E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015569
PNG
(CHEMBL1242276)
Show SMILES Clc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H15ClN4O/c24-18-13-11-16(12-14-18)21-20(15-28(27-21)19-9-5-2-6-10-19)23-26-25-22(29-23)17-7-3-1-4-8-17/h1-15H
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n/an/a 4.70E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534623
PNG
(CHEMBL4528042)
Show SMILES Fc1ccccc1N1CCN(CCCOc2cc(=O)oc3ccccc23)CC1
Show InChI InChI=1S/C22H23FN2O3/c23-18-7-2-3-8-19(18)25-13-11-24(12-14-25)10-5-15-27-21-16-22(26)28-20-9-4-1-6-17(20)21/h1-4,6-9,16H,5,10-15H2
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n/an/a 5.20E+3n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015570
PNG
(CHEMBL3265347)
Show SMILES Fc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H14ClFN4O/c24-17-10-6-16(7-11-17)22-26-27-23(30-22)20-14-29(19-4-2-1-3-5-19)28-21(20)15-8-12-18(25)13-9-15/h1-14H
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n/an/a 5.50E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015571
PNG
(CHEMBL1242364)
Show SMILES Fc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H15FN4O/c24-18-13-11-16(12-14-18)21-20(15-28(27-21)19-9-5-2-6-10-19)23-26-25-22(29-23)17-7-3-1-4-8-17/h1-15H
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n/an/a 6.50E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015572
PNG
(CHEMBL3265348)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)-c1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H14Cl2N4O/c24-17-10-6-15(7-11-17)21-20(14-29(28-21)19-4-2-1-3-5-19)23-27-26-22(30-23)16-8-12-18(25)13-9-16/h1-14H
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n/an/a 8.70E+3n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534624
PNG
(CHEMBL4455973)
Show SMILES Fc1ccc(cc1)N1CCN(CCCOc2cc(=O)oc3ccccc23)CC1
Show InChI InChI=1S/C22H23FN2O3/c23-17-6-8-18(9-7-17)25-13-11-24(12-14-25)10-3-15-27-21-16-22(26)28-20-5-2-1-4-19(20)21/h1-2,4-9,16H,3,10-15H2
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n/an/a 9.50E+3n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015573
PNG
(CHEMBL3265352)
Show SMILES c1c(-c2nnc(o2)-c2ccncc2)c(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H15N5O/c1-3-7-16(8-4-1)20-19(15-27(26-20)18-9-5-2-6-10-18)22-25-24-21(28-22)17-11-13-23-14-12-17/h1-15H
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n/an/a 1.11E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534615
PNG
(CHEMBL4592519)
Show SMILES O=c1cc(OCCCN2CCC(Cc3ccccc3)CC2)c2ccccc2o1
Show InChI InChI=1S/C24H27NO3/c26-24-18-23(21-9-4-5-10-22(21)28-24)27-16-6-13-25-14-11-20(12-15-25)17-19-7-2-1-3-8-19/h1-5,7-10,18,20H,6,11-17H2
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n/an/a 1.14E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534621
PNG
(CHEMBL4550487)
Show SMILES O=c1cc(OCCCCN2CCN(CC2)c2ccccc2)c2ccccc2o1
Show InChI InChI=1S/C23H26N2O3/c26-23-18-22(20-10-4-5-11-21(20)28-23)27-17-7-6-12-24-13-15-25(16-14-24)19-8-2-1-3-9-19/h1-5,8-11,18H,6-7,12-17H2
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n/an/a 1.49E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534620
PNG
(CHEMBL4535870)
Show SMILES O=c1cc(OCCCN2CCN(CC2)c2ccccn2)c2ccccc2o1
Show InChI InChI=1S/C21H23N3O3/c25-21-16-19(17-6-1-2-7-18(17)27-21)26-15-5-10-23-11-13-24(14-12-23)20-8-3-4-9-22-20/h1-4,6-9,16H,5,10-15H2
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n/an/a 1.61E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534612
PNG
(CHEMBL4544371)
Show SMILES O=c1cc(OCCCN2CCN(CC2)c2ncccn2)c2ccccc2o1
Show InChI InChI=1S/C20H22N4O3/c25-19-15-18(16-5-1-2-6-17(16)27-19)26-14-4-9-23-10-12-24(13-11-23)20-21-7-3-8-22-20/h1-3,5-8,15H,4,9-14H2
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n/an/a 2.16E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015574
PNG
(CHEMBL1242459)
Show SMILES Cc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C24H18N4O/c1-17-12-14-18(15-13-17)22-21(16-28(27-22)20-10-6-3-7-11-20)24-26-25-23(29-24)19-8-4-2-5-9-19/h2-16H,1H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534618
PNG
(CHEMBL4461381)
Show SMILES Fc1ccccc1N1CCN(CCCCOc2cc(=O)oc3ccccc23)CC1
Show InChI InChI=1S/C23H25FN2O3/c24-19-8-2-3-9-20(19)26-14-12-25(13-15-26)11-5-6-16-28-22-17-23(27)29-21-10-4-1-7-18(21)22/h1-4,7-10,17H,5-6,11-16H2
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n/an/a 2.97E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534626
PNG
(CHEMBL4450711)
Show SMILES O=c1cc(OCCCCN2CCN(CC2)c2ncccn2)c2ccccc2o1
Show InChI InChI=1S/C21H24N4O3/c26-20-16-19(17-6-1-2-7-18(17)28-20)27-15-4-3-10-24-11-13-25(14-12-24)21-22-8-5-9-23-21/h1-2,5-9,16H,3-4,10-15H2
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n/an/a 3.48E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534619
PNG
(CHEMBL4458007)
Show SMILES O=c1cc(OCCCCN2CCN(CC2)c2ccccn2)c2ccccc2o1
Show InChI InChI=1S/C22H25N3O3/c26-22-17-20(18-7-1-2-8-19(18)28-22)27-16-6-5-11-24-12-14-25(15-13-24)21-9-3-4-10-23-21/h1-4,7-10,17H,5-6,11-16H2
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n/an/a 3.76E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015575
PNG
(CHEMBL3265345)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)-c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H15ClN4O/c24-18-13-11-17(12-14-18)22-25-26-23(29-22)20-15-28(19-9-5-2-6-10-19)27-21(20)16-7-3-1-4-8-16/h1-15H
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n/an/a 3.80E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015576
PNG
(CHEMBL3265356)
Show SMILES Brc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14BrN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
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n/an/a 3.90E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015577
PNG
(CHEMBL3265357)
Show SMILES COc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C23H17N5O2/c1-29-19-9-7-16(8-10-19)21-20(15-28(27-21)18-5-3-2-4-6-18)23-26-25-22(30-23)17-11-13-24-14-12-17/h2-15H,1H3
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n/an/a 4.20E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534617
PNG
(CHEMBL4458241)
Show SMILES COc1ccc(CCNCCCOc2cc(=O)oc3ccccc23)cc1OC
Show InChI InChI=1S/C22H25NO5/c1-25-19-9-8-16(14-21(19)26-2)10-12-23-11-5-13-27-20-15-22(24)28-18-7-4-3-6-17(18)20/h3-4,6-9,14-15,23H,5,10-13H2,1-2H3
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n/an/a 4.71E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015578
PNG
(CHEMBL3265349)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)-c1cn(nc1-c1ccc(Br)cc1)-c1ccccc1
Show InChI InChI=1S/C23H14BrClN4O/c24-17-10-6-15(7-11-17)21-20(14-29(28-21)19-4-2-1-3-5-19)23-27-26-22(30-23)16-8-12-18(25)13-9-16/h1-14H
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n/an/a 5.00E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015579
PNG
(CHEMBL3265353)
Show SMILES Cc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C23H17N5O/c1-16-7-9-17(10-8-16)21-20(15-28(27-21)19-5-3-2-4-6-19)23-26-25-22(29-23)18-11-13-24-14-12-18/h2-15H,1H3
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n/an/a 5.30E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015580
PNG
(CHEMBL3265346)
Show SMILES Cc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C24H17ClN4O/c1-16-7-9-17(10-8-16)22-21(15-29(28-22)20-5-3-2-4-6-20)24-27-26-23(30-24)18-11-13-19(25)14-12-18/h2-15H,1H3
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n/an/a 5.80E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534616
PNG
(CHEMBL4526265)
Show SMILES O=c1cc(OCCCNCCc2ccccc2)c2ccccc2o1
Show InChI InChI=1S/C20H21NO3/c22-20-15-19(17-9-4-5-10-18(17)24-20)23-14-6-12-21-13-11-16-7-2-1-3-8-16/h1-5,7-10,15,21H,6,11-14H2
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n/an/a 6.70E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015581
PNG
(CHEMBL3265350)
Show SMILES COc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C24H17ClN4O2/c1-30-20-13-9-16(10-14-20)22-21(15-29(28-22)19-5-3-2-4-6-19)24-27-26-23(31-24)17-7-11-18(25)12-8-17/h2-15H,1H3
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n/an/a 6.70E+4n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534613
PNG
(CHEMBL4568961)
Show SMILES O=C(Oc1cc(=O)oc2ccccc12)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C20H18N2O4/c23-19-14-18(16-8-4-5-9-17(16)25-19)26-20(24)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,14H,10-13H2
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n/an/a 7.48E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534622
PNG
(CHEMBL4559958)
Show SMILES O=C(NCCc1ccccc1)Oc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C18H15NO4/c20-17-12-16(14-8-4-5-9-15(14)22-17)23-18(21)19-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,21)
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n/an/a 8.34E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50534625
PNG
(CHEMBL4547392)
Show SMILES CN(CCCOc1cc(=O)oc2ccccc12)CCN1CCOCC1
Show InChI InChI=1S/C19H26N2O4/c1-20(8-9-21-10-13-23-14-11-21)7-4-12-24-18-15-19(22)25-17-6-3-2-5-16(17)18/h2-3,5-6,15H,4,7-14H2,1H3
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n/an/a 9.11E+4n/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...


Bioorg Med Chem 24: 4587-4599 (2016)


Article DOI: 10.1016/j.bmc.2016.07.061
BindingDB Entry DOI: 10.7270/Q2765JT4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50015582
PNG
(CHEMBL1242365)
Show SMILES Brc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H15BrN4O/c24-18-13-11-16(12-14-18)21-20(15-28(27-21)19-9-5-2-6-10-19)23-26-25-22(29-23)17-7-3-1-4-8-17/h1-15H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015583
PNG
(CHEMBL1242460)
Show SMILES COc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C24H18N4O2/c1-29-20-14-12-17(13-15-20)22-21(16-28(27-22)19-10-6-3-7-11-19)24-26-25-23(30-24)18-8-4-2-5-9-18/h2-16H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50015582
PNG
(CHEMBL1242365)
Show SMILES Brc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H15BrN4O/c24-18-13-11-16(12-14-18)21-20(15-28(27-21)19-9-5-2-6-10-19)23-26-25-22(29-23)17-7-3-1-4-8-17/h1-15H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50015564
PNG
(CHEMBL3265358)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14N6O3/c29-28(30)18-8-6-15(7-9-18)20-19(14-27(26-20)17-4-2-1-3-5-17)22-25-24-21(31-22)16-10-12-23-13-11-16/h1-14H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50015577
PNG
(CHEMBL3265357)
Show SMILES COc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C23H17N5O2/c1-29-19-9-7-16(8-10-19)21-20(15-28(27-21)18-5-3-2-4-6-18)23-26-25-22(30-23)17-11-13-24-14-12-17/h2-15H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50015576
PNG
(CHEMBL3265356)
Show SMILES Brc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14BrN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50015568
PNG
(CHEMBL3265355)
Show SMILES Clc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14ClN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50015567
PNG
(CHEMBL3265354)
Show SMILES Fc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C22H14FN5O/c23-17-8-6-15(7-9-17)20-19(14-28(27-20)18-4-2-1-3-5-18)22-26-25-21(29-22)16-10-12-24-13-11-16/h1-14H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50015579
PNG
(CHEMBL3265353)
Show SMILES Cc1ccc(cc1)-c1nn(cc1-c1nnc(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C23H17N5O/c1-16-7-9-17(10-8-16)21-20(15-28(27-21)19-5-3-2-4-6-19)23-26-25-22(29-23)18-11-13-24-14-12-18/h2-15H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shoolini University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 after 2 mins by EIA


Eur J Med Chem 80: 167-74 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.045
BindingDB Entry DOI: 10.7270/Q2T43VNF
More data for this
Ligand-Target Pair
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