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Compile Data Set for Download or QSAR

Found 136 hits with Last Name = 'gouda' and Initial = 'am'   
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))
BDBM50614343
PNG
(CHEMBL597733)
Show SMILES Cc1ccc(cc1)-c1c2CCCn2cc1-c1ccc(cc1)S(C)(=O)=O
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614341
PNG
(CHEMBL5269462)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn2CCCc2c1-c1ccc(Cl)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614346
PNG
(CHEMBL5271431)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1occ2ccccc12)-c1ccccc1 |(12.77,-20.04,;13.55,-21.39,;12.06,-21.78,;14.79,-20.48,;16.04,-21.39,;17.58,-21.39,;18.06,-22.86,;16.81,-23.76,;16.8,-25.3,;15.47,-26.07,;14.14,-25.3,;15.47,-27.61,;15.56,-22.85,;14.02,-22.85,;19.52,-23.34,;19.99,-24.8,;21.53,-24.79,;22.01,-23.34,;23.42,-22.71,;23.59,-21.18,;22.34,-20.27,;20.93,-20.9,;20.77,-22.43,;18.49,-20.15,;20.02,-20.32,;20.93,-19.08,;20.31,-17.67,;18.77,-17.51,;17.86,-18.75,)|
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50051317
PNG
((3-Chloro-phenyl)-(5,6-dimethyl-7H-pyrrolo[2,3-d]p...)
Show SMILES Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1C
Show InChI InChI=1S/C14H13ClN4/c1-8-9(2)18-13-12(8)14(17-7-16-13)19-11-5-3-4-10(15)6-11/h3-7H,1-2H3,(H2,16,17,18,19)
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n/an/a 27n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111780
BindingDB Entry DOI: 10.7270/Q2B27ZJT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50051297
PNG
((3-Chloro-phenyl)-(6,7,8,9-tetrahydro-5H-pyrimido[...)
Show SMILES Clc1cccc(Nc2ncnc3[nH]c4CCCCc4c23)c1
Show InChI InChI=1S/C16H15ClN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H2,18,19,20,21)
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Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111780
BindingDB Entry DOI: 10.7270/Q2B27ZJT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614358
PNG
(CHEMBL5290904)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614346
PNG
(CHEMBL5271431)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1occ2ccccc12)-c1ccccc1 |(12.77,-20.04,;13.55,-21.39,;12.06,-21.78,;14.79,-20.48,;16.04,-21.39,;17.58,-21.39,;18.06,-22.86,;16.81,-23.76,;16.8,-25.3,;15.47,-26.07,;14.14,-25.3,;15.47,-27.61,;15.56,-22.85,;14.02,-22.85,;19.52,-23.34,;19.99,-24.8,;21.53,-24.79,;22.01,-23.34,;23.42,-22.71,;23.59,-21.18,;22.34,-20.27,;20.93,-20.9,;20.77,-22.43,;18.49,-20.15,;20.02,-20.32,;20.93,-19.08,;20.31,-17.67,;18.77,-17.51,;17.86,-18.75,)|
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614342
PNG
(CHEMBL5279593)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccc(C)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 39n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614351
PNG
(CHEMBL5268642)
Show SMILES COC1c2c(c(c(CC(O)=O)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614344
PNG
(CHEMBL5269592)
Show SMILES CC1(C)Cn2c(CC(O)=O)c(c(c2C1=O)-c1ccccc1)-c1ccc(Cl)cc1
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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614348
PNG
(CHEMBL5280353)
Show SMILES CC1(C)Cc2c(c(-c3ccsc3)c(CC(O)=O)n2C1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614352
PNG
(CHEMBL5277274)
Show SMILES COC1c2c(c(c(C)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614351
PNG
(CHEMBL5268642)
Show SMILES COC1c2c(c(c(CC(O)=O)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261639
PNG
(CHEMBL4076689)
Show SMILES O=C(Nc1ccccc1)c1c(N=Cc2cccnc2)c(C#N)c2CCCn12
Show InChI InChI=1S/C21H17N5O/c22-12-17-18-9-5-11-26(18)20(21(27)25-16-7-2-1-3-8-16)19(17)24-14-15-6-4-10-23-13-15/h1-4,6-8,10,13-14H,5,9,11H2,(H,25,27)/b24-14+
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n/an/a 100n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614356
PNG
(CHEMBL5270458)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccc(F)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261633
PNG
(CHEMBL4079032)
Show SMILES Cc1ccc(NC(=O)c2c(N=Cc3ccc4ccccc4c3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C27H22N4O/c1-18-8-12-22(13-9-18)30-27(32)26-25(23(16-28)24-7-4-14-31(24)26)29-17-19-10-11-20-5-2-3-6-21(20)15-19/h2-3,5-6,8-13,15,17H,4,7,14H2,1H3,(H,30,32)/b29-17+
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261638
PNG
(CHEMBL4073779)
Show SMILES Cc1ccc(NC(=O)c2c(N=Cc3cccs3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C21H18N4OS/c1-14-6-8-15(9-7-14)24-21(26)20-19(23-13-16-4-3-11-27-16)17(12-22)18-5-2-10-25(18)20/h3-4,6-9,11,13H,2,5,10H2,1H3,(H,24,26)/b23-13+
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614347
PNG
(CHEMBL5284424)
Show SMILES CC1(C)Cc2c(c(-c3ccco3)c(CC(O)=O)n2C1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261640
PNG
(CHEMBL4096865)
Show SMILES Cc1ccc(NC(=O)c2c(N=Cc3cccnc3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C22H19N5O/c1-15-6-8-17(9-7-15)26-22(28)21-20(25-14-16-4-2-10-24-13-16)18(12-23)19-5-3-11-27(19)21/h2,4,6-10,13-14H,3,5,11H2,1H3,(H,26,28)/b25-14+
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614340
PNG
(CHEMBL5286930)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn2CCCc2c1-c1ccc(F)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261634
PNG
(CHEMBL4097045)
Show SMILES Clc1ccc(NC(=O)c2c(N=Cc3ccc4ccccc4c3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C26H19ClN4O/c27-20-9-11-21(12-10-20)30-26(32)25-24(22(15-28)23-6-3-13-31(23)25)29-16-17-7-8-18-4-1-2-5-19(18)14-17/h1-2,4-5,7-12,14,16H,3,6,13H2,(H,30,32)/b29-16+
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261643
PNG
(CHEMBL4071061)
Show SMILES Cc1ccc(NC(=O)c2c(N=Cc3ccco3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C21H18N4O2/c1-14-6-8-15(9-7-14)24-21(26)20-19(23-13-16-4-3-11-27-16)17(12-22)18-5-2-10-25(18)20/h3-4,6-9,11,13H,2,5,10H2,1H3,(H,24,26)/b23-13+
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614349
PNG
(CHEMBL5289423)
Show SMILES CC1(C)Cc2c(c(-c3ccc(Cl)s3)c(CC(O)=O)n2C1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614345
PNG
(CHEMBL5277078)
Show SMILES Cc1c(c(c2C(=O)C(C)(C)Cn12)-c1ccccc1)-c1ccc(Cl)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614349
PNG
(CHEMBL5289423)
Show SMILES CC1(C)Cc2c(c(-c3ccc(Cl)s3)c(CC(O)=O)n2C1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 250n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111780
BindingDB Entry DOI: 10.7270/Q2B27ZJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261644
PNG
(CHEMBL4072244)
Show SMILES Clc1ccc(NC(=O)c2c(N=Cc3cccs3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C20H15ClN4OS/c21-13-5-7-14(8-6-13)24-20(26)19-18(23-12-15-3-2-10-27-15)16(11-22)17-4-1-9-25(17)19/h2-3,5-8,10,12H,1,4,9H2,(H,24,26)/b23-12+
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261636
PNG
(CHEMBL4065185)
Show SMILES Clc1ccc(NC(=O)c2c(N=Cc3ccco3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C20H15ClN4O2/c21-13-5-7-14(8-6-13)24-20(26)19-18(23-12-15-3-2-10-27-15)16(11-22)17-4-1-9-25(17)19/h2-3,5-8,10,12H,1,4,9H2,(H,24,26)/b23-12+
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n/an/a 450n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50391240
PNG
(CHEBI:76228 | CHEMBL496240)
Show SMILES Nc1ncc(OCc2ccccc2)c(N)n1
Show InChI InChI=1S/C11H12N4O/c12-10-9(6-14-11(13)15-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614352
PNG
(CHEMBL5277274)
Show SMILES COC1c2c(c(c(C)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261642
PNG
(CHEMBL4073566)
Show SMILES O=C(Nc1ccccc1)c1c(N=Cc2ccc3ccccc3c2)c(C#N)c2CCCn12
Show InChI InChI=1S/C26H20N4O/c27-16-22-23-11-6-14-30(23)25(26(31)29-21-9-2-1-3-10-21)24(22)28-17-18-12-13-19-7-4-5-8-20(19)15-18/h1-5,7-10,12-13,15,17H,6,11,14H2,(H,29,31)/b28-17+
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n/an/a 520n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261637
PNG
(CHEMBL4092847)
Show SMILES O=C(Nc1ccccc1)c1c(N=Cc2cccs2)c(C#N)c2CCCn12
Show InChI InChI=1S/C20H16N4OS/c21-12-16-17-9-4-10-24(17)19(18(16)22-13-15-8-5-11-26-15)20(25)23-14-6-2-1-3-7-14/h1-3,5-8,11,13H,4,9-10H2,(H,23,25)/b22-13+
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n/an/a 560n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50504653
PNG
(CHEMBL4527978)
Show SMILES CC\C=N\c1c(C#N)c2CCCn2c1C(=O)Nc1ccccc1
Show InChI InChI=1S/C18H18N4O/c1-2-10-20-16-14(12-19)15-9-6-11-22(15)17(16)18(23)21-13-7-4-3-5-8-13/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,21,23)/b20-10+
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n/an/a 580n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin) incubated for 40 mins by ADP-glo assay


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111780
BindingDB Entry DOI: 10.7270/Q2B27ZJT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50504651
PNG
(CHEMBL4471323)
Show SMILES CCC1SCC(=O)N1c1c(C#N)c2CCCn2c1C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H20N4O2S/c1-2-17-24(16(25)12-27-17)18-14(11-21)15-9-6-10-23(15)19(18)20(26)22-13-7-4-3-5-8-13/h3-5,7-8,17H,2,6,9-10,12H2,1H3,(H,22,26)
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n/an/a 630n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin) incubated for 40 mins by ADP-glo assay


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111780
BindingDB Entry DOI: 10.7270/Q2B27ZJT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50504639
PNG
(CHEMBL4557315)
Show SMILES Oc1ccc(\C=N\c2c(C#N)c3CCCn3c2C(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C22H17BrN4O2/c23-15-5-7-16(8-6-15)26-22(29)21-20(18(12-24)19-2-1-11-27(19)21)25-13-14-3-9-17(28)10-4-14/h3-10,13,28H,1-2,11H2,(H,26,29)/b25-13+
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n/an/a 640n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111780
BindingDB Entry DOI: 10.7270/Q2B27ZJT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261641
PNG
(CHEMBL4074351)
Show SMILES Clc1ccc(NC(=O)c2c(N=Cc3cccnc3)c(C#N)c3CCCn23)cc1
Show InChI InChI=1S/C21H16ClN5O/c22-15-5-7-16(8-6-15)26-21(28)20-19(25-13-14-3-1-9-24-12-14)17(11-23)18-4-2-10-27(18)20/h1,3,5-9,12-13H,2,4,10H2,(H,26,28)/b25-13+
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n/an/a 680n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614343
PNG
(CHEMBL597733)
Show SMILES Cc1ccc(cc1)-c1c2CCCn2cc1-c1ccc(cc1)S(C)(=O)=O
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50261635
PNG
(CHEMBL4091890)
Show SMILES O=C(Nc1ccccc1)c1c(N=Cc2ccco2)c(C#N)c2CCCn12
Show InChI InChI=1S/C20H16N4O2/c21-12-16-17-9-4-10-24(17)19(18(16)22-13-15-8-5-11-26-15)20(25)23-14-6-2-1-3-7-14/h1-3,5-8,11,13H,4,9-10H2,(H,23,25)/b22-13+
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Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia; Department of Medicinal Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Sue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay


Bioorg Med Chem 25: 5637-5651 (2017)


Article DOI: 10.1016/j.bmc.2017.08.039
BindingDB Entry DOI: 10.7270/Q2JQ13GQ
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614368
PNG
(CHEMBL5269149)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(cc1)S(=O)(=O)c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614342
PNG
(CHEMBL5279593)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccc(C)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614345
PNG
(CHEMBL5277078)
Show SMILES Cc1c(c(c2C(=O)C(C)(C)Cn12)-c1ccccc1)-c1ccc(Cl)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614350
PNG
(CHEMBL5274242)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
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n/an/a 1.00E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614350
PNG
(CHEMBL5274242)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
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n/an/a 1.10E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50504640
PNG
(CHEMBL4528233)
Show SMILES CCC1SCC(=O)N1c1c(C#N)c2CCCn2c1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C20H19ClN4O2S/c1-2-17-25(16(26)11-28-17)18-14(10-22)15-4-3-9-24(15)19(18)20(27)23-13-7-5-12(21)6-8-13/h5-8,17H,2-4,9,11H2,1H3,(H,23,27)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111780
BindingDB Entry DOI: 10.7270/Q2B27ZJT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars

n/an/a 1.23E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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