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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'abdel ghany' and Initial = 'ys'   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 0.260n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
Cyclooxygenase


(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<0.300n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50292563
PNG
(4-(4-{[3-(4-Chloro-phenyl)-4-oxo-thiazolidin-2-yli...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=C2\SCC(=O)N2c2ccc(Cl)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN7O3S2/c1-34(2)19-31-41(38,39)25-14-12-23(13-15-25)35-17-21(27(33-35)20-6-4-3-5-7-20)16-30-32-28-36(26(37)18-40-28)24-10-8-22(29)9-11-24/h3-17,19H,18H2,1-2H3/b30-16-,31-19+,32-28-
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n/an/a 0.640n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50292564
PNG
(CHEMBL476870 | N-[1-Dimethylamino-methylidene]-4-(...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=C2\SCC(=O)N2c2ccc(C)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C29H27N7O3S2/c1-21-9-11-25(12-10-21)36-27(37)19-40-29(36)32-30-17-23-18-35(33-28(23)22-7-5-4-6-8-22)24-13-15-26(16-14-24)41(38,39)31-20-34(2)3/h4-18,20H,19H2,1-3H3/b30-17-,31-20+,32-29-
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n/an/a 1.20n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50292562
PNG
(4-(4-{[4-(4-Bromo-phenyl)-3-p-tolyl-3H-thiazol-2-y...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccc(C)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C35H30BrN7O2S2/c1-25-9-15-31(16-10-25)43-33(26-11-13-29(36)14-12-26)23-46-35(43)39-37-21-28-22-42(40-34(28)27-7-5-4-6-8-27)30-17-19-32(20-18-30)47(44,45)38-24-41(2)3/h4-24H,1-3H3/b37-21-,38-24+,39-35-
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n/an/a 1.30n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 2.60n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50292564
PNG
(CHEMBL476870 | N-[1-Dimethylamino-methylidene]-4-(...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=C2\SCC(=O)N2c2ccc(C)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C29H27N7O3S2/c1-21-9-11-25(12-10-21)36-27(37)19-40-29(36)32-30-17-23-18-35(33-28(23)22-7-5-4-6-8-22)24-13-15-26(16-14-24)41(38,39)31-20-34(2)3/h4-18,20H,19H2,1-3H3/b30-17-,31-20+,32-29-
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n/an/a 87n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50292562
PNG
(4-(4-{[4-(4-Bromo-phenyl)-3-p-tolyl-3H-thiazol-2-y...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccc(C)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C35H30BrN7O2S2/c1-25-9-15-31(16-10-25)43-33(26-11-13-29(36)14-12-26)23-46-35(43)39-37-21-28-22-42(40-34(28)27-7-5-4-6-8-27)30-17-19-32(20-18-30)47(44,45)38-24-41(2)3/h4-24H,1-3H3/b37-21-,38-24+,39-35-
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n/an/a 96n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-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>100n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50292563
PNG
(4-(4-{[3-(4-Chloro-phenyl)-4-oxo-thiazolidin-2-yli...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=C2\SCC(=O)N2c2ccc(Cl)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN7O3S2/c1-34(2)19-31-41(38,39)25-14-12-23(13-15-25)35-17-21(27(33-35)20-6-4-3-5-7-20)16-30-32-28-36(26(37)18-40-28)24-10-8-22(29)9-11-24/h3-17,19H,18H2,1-2H3/b30-16-,31-19+,32-28-
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n/an/a>100n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1


Eur J Med Chem 43: 456-63 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.030
BindingDB Entry DOI: 10.7270/Q23X86C9
More data for this
Ligand-Target Pair