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Compile Data Set for Download or QSAR

Found 104 hits from Al-Azhar University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 12n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition and...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 13n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468983
PNG
(CHEMBL4282506)
Show SMILES O=C(CC#N)N\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C15H15N5O5S/c16-4-3-13(21)18-19-14-11-9-10(1-2-12(11)17-15(14)22)26(23,24)20-5-7-25-8-6-20/h1-2,9H,3,5-8H2,(H,18,21)(H,17,19,22)
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n/an/a 23n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 27n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468983
PNG
(CHEMBL4282506)
Show SMILES O=C(CC#N)N\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C15H15N5O5S/c16-4-3-13(21)18-19-14-11-9-10(1-2-12(11)17-15(14)22)26(23,24)20-5-7-25-8-6-20/h1-2,9H,3,5-8H2,(H,18,21)(H,17,19,22)
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n/an/a 34n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition and...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 38n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition and...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468985
PNG
(CHEMBL4281426)
Show SMILES O=C1Nc2ccc(cc2\C1=N\Nc1ccccc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H18N4O4S/c23-18-17(21-20-13-4-2-1-3-5-13)15-12-14(6-7-16(15)19-18)27(24,25)22-8-10-26-11-9-22/h1-7,12,20H,8-11H2,(H,19,21,23)
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n/an/a 46n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 91n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged HER2 (676-end) expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by ATP ...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468981
PNG
(CHEMBL4284841)
Show SMILES COc1ccc(cc1)C1=C(C#N)C2=NC3=Nc4ccc(cc4C3=NC2C(O)=C1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C27H20N6O5S/c1-37-16-4-2-15(3-5-16)22-19(13-28)23-25(26(34)20(22)14-29)31-24-18-12-17(6-7-21(18)30-27(24)32-23)39(35,36)33-8-10-38-11-9-33/h2-7,12,25,34H,8-11H2,1H3
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n/an/a 108n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 130n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human EGFR T790M mutant expressed in baculovirus infected Sf21 insect cells preincubated for 5 mins f...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468983
PNG
(CHEMBL4282506)
Show SMILES O=C(CC#N)N\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C15H15N5O5S/c16-4-3-13(21)18-19-14-11-9-10(1-2-12(11)17-15(14)22)26(23,24)20-5-7-25-8-6-20/h1-2,9H,3,5-8H2,(H,18,21)(H,17,19,22)
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n/an/a 137n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human EGFR T790M mutant expressed in baculovirus infected Sf21 insect cells preincubated for 5 mins f...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468982
PNG
(CHEMBL4289728)
Show SMILES N=c1oc2ccccc2cc1C(=O)N\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C22H19N5O6S/c23-20-16(11-13-3-1-2-4-18(13)33-20)21(28)26-25-19-15-12-14(5-6-17(15)24-22(19)29)34(30,31)27-7-9-32-10-8-27/h1-6,11-12,23H,7-10H2,(H,26,28)(H,24,25,29)
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n/an/a 205n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 225n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human EGFR T790M mutant expressed in baculovirus infected Sf21 insect cells preincubated for 5 mins f...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50468983
PNG
(CHEMBL4282506)
Show SMILES O=C(CC#N)N\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C15H15N5O5S/c16-4-3-13(21)18-19-14-11-9-10(1-2-12(11)17-15(14)22)26(23,24)20-5-7-25-8-6-20/h1-2,9H,3,5-8H2,(H,18,21)(H,17,19,22)
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n/an/a 240n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged HER2 (676-end) expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by ATP ...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 250n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human VEGFR (789-end) expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by ATP...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (Human))
BDBM50468983
PNG
(CHEMBL4282506)
Show SMILES O=C(CC#N)N\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C15H15N5O5S/c16-4-3-13(21)18-19-14-11-9-10(1-2-12(11)17-15(14)22)26(23,24)20-5-7-25-8-6-20/h1-2,9H,3,5-8H2,(H,18,21)(H,17,19,22)
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n/an/a 276n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human VEGFR (789-end) expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by ATP...


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (Human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/a 292n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/a 298n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269543
PNG
(CHEMBL4068985)
Show SMILES COc1ccc(cc1)-n1c(SCC(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCCCC2)nc2ccccc2c1=O
Show InChI InChI=1S/C30H31N5O6S2/c1-41-23-15-13-22(14-16-23)35-28(37)25-9-5-6-10-26(25)33-30(35)42-19-27(36)31-21-11-17-24(18-12-21)43(39,40)34-29(38)32-20-7-3-2-4-8-20/h5-6,9-18,20H,2-4,7-8,19H2,1H3,(H,31,36)(H2,32,34,38)
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n/an/a 350n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (Human))
BDBM50211660
PNG
(CHEMBL3915254)
Show SMILES Cc1nc2ccccc2n(CC(=O)Nc2ccc(cc2)S(=O)(=O)NC(=S)NC2CCCCC2)c1=O
Show InChI InChI=1S/C24H27N5O4S2/c1-16-23(31)29(21-10-6-5-9-20(21)25-16)15-22(30)26-18-11-13-19(14-12-18)35(32,33)28-24(34)27-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,30)(H2,27,28,34)
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n/an/a 350n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269553
PNG
(CHEMBL4104828)
Show SMILES Cc1nc2ccc(Br)cc2c(=O)n1CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C24H26BrN5O5S/c1-15-26-21-12-7-16(25)13-20(21)23(32)30(15)14-22(31)27-18-8-10-19(11-9-18)36(34,35)29-24(33)28-17-5-3-2-4-6-17/h7-13,17H,2-6,14H2,1H3,(H,27,31)(H2,28,29,33)
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n/an/a 353n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269548
PNG
(CHEMBL4069917)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C28H29N5O6S2/c1-3-4-17-29-27(36)32-41(37,38)22-15-9-19(10-16-22)30-25(34)18-40-28-31-24-8-6-5-7-23(24)26(35)33(28)20-11-13-21(39-2)14-12-20/h5-16H,3-4,17-18H2,1-2H3,(H,30,34)(H2,29,32,36)
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n/an/a 369n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50211669
PNG
(CHEMBL3943220)
Show SMILES CCCCNC(=S)NS(=O)(=O)c1ccc(NC(=O)Cn2c3ccccc3nc(C)c2=O)cc1
Show InChI InChI=1S/C22H25N5O4S2/c1-3-4-13-23-22(32)26-33(30,31)17-11-9-16(10-12-17)25-20(28)14-27-19-8-6-5-7-18(19)24-15(2)21(27)29/h5-12H,3-4,13-14H2,1-2H3,(H,25,28)(H2,23,26,32)
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n/an/a 369n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269511
PNG
(CHEMBL4072706)
Show SMILES Cc1ccc(cc1)-n1c(SCC(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)Nc2ccccc2)nc2ccccc2c1=O
Show InChI InChI=1S/C30H25N5O5S2/c1-20-11-15-23(16-12-20)35-28(37)25-9-5-6-10-26(25)33-30(35)41-19-27(36)31-22-13-17-24(18-14-22)42(39,40)34-29(38)32-21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,31,36)(H2,32,34,38)
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n/an/a 371n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269510
PNG
(CHEMBL4085687)
Show SMILES Cc1ccc(cc1)-n1c(SCC(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCCCC2)nc2ccccc2c1=O
Show InChI InChI=1S/C30H31N5O5S2/c1-20-11-15-23(16-12-20)35-28(37)25-9-5-6-10-26(25)33-30(35)41-19-27(36)31-22-13-17-24(18-14-22)42(39,40)34-29(38)32-21-7-3-2-4-8-21/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H,31,36)(H2,32,34,38)
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n/an/a 402n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269552
PNG
(CHEMBL4080597)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c(CC)nc3ccccc3c2=O)cc1
Show InChI InChI=1S/C23H27N5O5S/c1-3-5-14-24-23(31)27-34(32,33)17-12-10-16(11-13-17)25-21(29)15-28-20(4-2)26-19-9-7-6-8-18(19)22(28)30/h6-13H,3-5,14-15H2,1-2H3,(H,25,29)(H2,24,27,31)
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n/an/a 408n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269542
PNG
(CHEMBL4093428)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C28H29N5O5S2/c1-3-4-17-29-27(36)32-40(37,38)22-15-11-20(12-16-22)30-25(34)18-39-28-31-24-8-6-5-7-23(24)26(35)33(28)21-13-9-19(2)10-14-21/h5-16H,3-4,17-18H2,1-2H3,(H,30,34)(H2,29,32,36)
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n/an/a 434n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269549
PNG
(CHEMBL4097121)
Show SMILES Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C24H27N5O5S/c1-16-25-21-10-6-5-9-20(21)23(31)29(16)15-22(30)26-18-11-13-19(14-12-18)35(33,34)28-24(32)27-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,30)(H2,27,28,32)
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n/an/a 464n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50211676
PNG
(CHEMBL3899514)
Show SMILES Cc1nc2ccccc2n(CC(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCCCC2)c1=O
Show InChI InChI=1S/C24H27N5O5S/c1-16-23(31)29(21-10-6-5-9-20(21)25-16)15-22(30)26-18-11-13-19(14-12-18)35(33,34)28-24(32)27-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,30)(H2,27,28,32)
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n/an/a 482n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (Human))
BDBM50211656
PNG
(CHEMBL3959627)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c3ccccc3nc(C)c2=O)cc1
Show InChI InChI=1S/C22H25N5O5S/c1-3-4-13-23-22(30)26-33(31,32)17-11-9-16(10-12-17)25-20(28)14-27-19-8-6-5-7-18(19)24-15(2)21(27)29/h5-12H,3-4,13-14H2,1-2H3,(H,25,28)(H2,23,26,30)
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n/an/a 491n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269551
PNG
(CHEMBL4088467)
Show SMILES CCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C25H29N5O5S/c1-2-22-28-21-11-7-6-10-20(21)24(32)30(22)16-23(31)26-18-12-14-19(15-13-18)36(34,35)29-25(33)27-17-8-4-3-5-9-17/h6-7,10-15,17H,2-5,8-9,16H2,1H3,(H,26,31)(H2,27,29,33)
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n/an/a 590n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Topoisomerase I/II


(Homo sapiens (Human))
BDBM50468489
PNG
(CHEMBL1305588)
Show SMILES C1CCC(CC1)Nc1nc2ccccc2n2cnnc12
Show InChI InChI=1S/C15H17N5/c1-2-6-11(7-3-1)17-14-15-19-16-10-20(15)13-9-5-4-8-12(13)18-14/h4-5,8-11H,1-3,6-7H2,(H,17,18)
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n/an/a 680n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis


Eur J Med Chem 155: 117-134 (2018)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468984
PNG
(CHEMBL4288648)
Show SMILES Oc1ccc(cc1)\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H17N3O5S/c22-13-3-1-12(2-4-13)19-17-15-11-14(5-6-16(15)20-18(17)23)27(24,25)21-7-9-26-10-8-21/h1-6,11,22H,7-10H2,(H,19,20,23)
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n/an/a 751n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Topoisomerase I/II


(Homo sapiens (Human))
BDBM50468484
PNG
(CHEMBL4288104)
Show SMILES COc1cccc(NC(=O)CSc2nnc3c4nncn4c4ccccc4n23)c1
Show InChI InChI=1S/C19H15N7O2S/c1-28-13-6-4-5-12(9-13)21-16(27)10-29-19-24-23-18-17-22-20-11-25(17)14-7-2-3-8-15(14)26(18)19/h2-9,11H,10H2,1H3,(H,21,27)
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n/an/a 850n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis


Eur J Med Chem 155: 117-134 (2018)

More data for this
Ligand-Target Pair
Topoisomerase I/II


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/s2
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n/an/a 880n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis


Eur J Med Chem 155: 117-134 (2018)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/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 880n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by...


Eur J Med Chem 127: 972-985 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.006
BindingDB Entry DOI: 10.7270/Q2NC63G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Topoisomerase I/II


(Homo sapiens (Human))
BDBM50468485
PNG
(CHEMBL4286850)
Show SMILES Fc1ccc(NC(=O)CSc2nnc3c4nncn4c4ccccc4n23)cc1
Show InChI InChI=1S/C18H12FN7OS/c19-11-5-7-12(8-6-11)21-15(27)9-28-18-24-23-17-16-22-20-10-25(16)13-3-1-2-4-14(13)26(17)18/h1-8,10H,9H2,(H,21,27)
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n/an/a 940n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis


Eur J Med Chem 155: 117-134 (2018)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269550
PNG
(CHEMBL4089408)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2c(C)nc3ccccc3c2=O)cc1
Show InChI InChI=1S/C22H25N5O5S/c1-3-4-13-23-22(30)26-33(31,32)17-11-9-16(10-12-17)25-20(28)14-27-15(2)24-19-8-6-5-7-18(19)21(27)29/h5-12H,3-4,13-14H2,1-2H3,(H,25,28)(H2,23,26,30)
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n/an/a 980n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
Topoisomerase I/II


(Homo sapiens (Human))
BDBM50468490
PNG
(CHEMBL4291398)
Show SMILES Sc1nnc2c3nncn3c3ccccc3n12
Show InChI InChI=1S/C10H6N6S/c17-10-14-13-9-8-12-11-5-15(8)6-3-1-2-4-7(6)16(9)10/h1-5H,(H,14,17)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis


Eur J Med Chem 155: 117-134 (2018)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50235313
PNG
(CHEMBL4074825)
Show SMILES Cc1c(O)c2cc(Cl)ccc2nc1C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C21H20ClN3O2/c1-14-19(23-18-8-7-15(22)13-17(18)20(14)26)21(27)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,23,26)
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n/an/a 1.13E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by...


Eur J Med Chem 127: 972-985 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.006
BindingDB Entry DOI: 10.7270/Q2NC63G3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50211677
PNG
(CHEMBL3977442)
Show SMILES O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(NCC(=O)N2CC(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C23H27N5O5S/c29-21-15-28(20-9-5-4-8-19(20)26-21)22(30)14-24-16-10-12-18(13-11-16)34(32,33)27-23(31)25-17-6-2-1-3-7-17/h4-5,8-13,17,24H,1-3,6-7,14-15H2,(H,26,29)(H2,25,27,31)
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n/an/a 1.14E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (Human))
BDBM50211659
PNG
(CHEMBL3949291)
Show SMILES O=C(CN1CC(=O)Nc2ccccc12)Nc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H27N5O5S/c29-21(14-28-15-22(30)26-19-8-4-5-9-20(19)28)24-17-10-12-18(13-11-17)34(32,33)27-23(31)25-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H,24,29)(H,26,30)(H2,25,27,31)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468979
PNG
(CHEMBL4280749)
Show SMILES O=C1Nc2ccc(cc2\C1=N\c1ccc(cc1)\N=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C30H28N6O8S2/c37-29-27(23-17-21(5-7-25(23)33-29)45(39,40)35-9-13-43-14-10-35)31-19-1-2-20(4-3-19)32-28-24-18-22(6-8-26(24)34-30(28)38)46(41,42)36-11-15-44-16-12-36/h1-8,17-18H,9-16H2,(H,31,33,37)(H,32,34,38)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human HepG2 cells


Eur J Med Chem 156: 918-932 (2018)

More data for this
Ligand-Target Pair
Topoisomerase I/II


(Homo sapiens (Human))
BDBM50468486
PNG
(CHEMBL4281274)
Show SMILES O=C(NNc1nc2ccccc2n2cnnc12)Nc1ccccc1
Show InChI InChI=1S/C16H13N7O/c24-16(18-11-6-2-1-3-7-11)22-20-14-15-21-17-10-23(15)13-9-5-4-8-12(13)19-14/h1-10H,(H,19,20)(H2,18,22,24)
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n/an/a 1.19E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis


Eur J Med Chem 155: 117-134 (2018)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50235315
PNG
(CHEMBL4069774)
Show SMILES Cc1c(O)c2cc(Cl)ccc2nc1C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C19H15ClN4O2/c1-10-17(24-13-7-6-11(20)8-12(13)18(10)25)19(26)21-9-16-22-14-4-2-3-5-15(14)23-16/h2-8H,9H2,1H3,(H,21,26)(H,22,23)(H,24,25)
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n/an/a 1.21E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against almonds Beta-glucosidase


Eur J Med Chem 127: 972-985 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.006
BindingDB Entry DOI: 10.7270/Q2NC63G3
More data for this
Ligand-Target Pair
Topoisomerase I/II


(Homo sapiens (Human))
BDBM50468482
PNG
(CHEMBL4291890)
Show SMILES O=C(NNc1nc2ccccc2n2cnnc12)NC1CCCCC1
Show InChI InChI=1S/C16H19N7O/c24-16(18-11-6-2-1-3-7-11)22-20-14-15-21-17-10-23(15)13-9-5-4-8-12(13)19-14/h4-5,8-11H,1-3,6-7H2,(H,19,20)(H2,18,22,24)
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n/an/a 1.22E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis


Eur J Med Chem 155: 117-134 (2018)

More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (Human))
BDBM50211658
PNG
(CHEMBL3986626)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2CC(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H25N5O5S/c1-2-3-12-22-21(29)25-32(30,31)16-10-8-15(9-11-16)23-19(27)13-26-14-20(28)24-17-6-4-5-7-18(17)26/h4-11H,2-3,12-14H2,1H3,(H,23,27)(H,24,28)(H2,22,25,29)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
PPAR alpha/gamma


(Homo sapiens (Human))
BDBM50211657
PNG
(CHEMBL3941555)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(NCC(=O)N2CC(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H25N5O5S/c1-2-3-12-22-21(29)25-32(30,31)16-10-8-15(9-11-16)23-13-20(28)26-14-19(27)24-17-6-4-5-7-18(17)26/h4-11,23H,2-3,12-14H2,1H3,(H,24,27)(H2,22,25,29)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma Green from recombinant human N-terminal GST-tagged PPARgamma-LBD by fluorescence polarization assay


Bioorg Med Chem 25: 1496-1513 (2017)


Article DOI: 10.1016/j.bmc.2017.01.015
BindingDB Entry DOI: 10.7270/Q2H13463
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50235320
PNG
(CHEMBL4087573)
Show SMILES Cc1c(O)c2cc(Cl)ccc2nc1C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H19ClN2O2/c1-10-15(17(22)19-12-5-3-2-4-6-12)20-14-8-7-11(18)9-13(14)16(10)21/h7-9,12H,2-6H2,1H3,(H,19,22)(H,20,21)
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n/an/a 1.41E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against Escherichia coli beta galactosidase


Eur J Med Chem 127: 972-985 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.006
BindingDB Entry DOI: 10.7270/Q2NC63G3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50269512
PNG
(CHEMBL491147)
Show SMILES CC1CCC(CC1)NC(=O)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C22H28BrN3O5S2/c1-16-2-8-19(9-3-16)25-22(27)26-33(30,31)21-10-4-17(5-11-21)14-15-24-32(28,29)20-12-6-18(23)7-13-20/h4-7,10-13,16,19,24H,2-3,8-9,14-15H2,1H3,(H2,25,26,27)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Al-Azhar University

Curated by ChEMBL


Assay Description
Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 25: 4723-4744 (2017)

More data for this
Ligand-Target Pair
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