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Compile Data Set for Download or QSAR

Found 271 hits with Last Name = 'lin' and Initial = 'sw'   
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
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (Human))
BDBM50336020
PNG
(CHEMBL1669092 | N,N,N-trimethyl-1-(4-styrylphenoxy...)
Show SMILES CC(COc1ccc(\C=C/c2ccccc2)cc1)[N+](C)(C)C
Show InChI InChI=1S/C20H26NO/c1-17(21(2,3)4)16-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-15,17H,16H2,1-4H3/q+1/b11-10-
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57n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR


Bioorg Med Chem Lett 21: 940-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.052
BindingDB Entry DOI: 10.7270/Q2M045Q6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit beta-2


(Homo sapiens (Human))
BDBM50336020
PNG
(CHEMBL1669092 | N,N,N-trimethyl-1-(4-styrylphenoxy...)
Show SMILES CC(COc1ccc(\C=C/c2ccccc2)cc1)[N+](C)(C)C
Show InChI InChI=1S/C20H26NO/c1-17(21(2,3)4)16-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-15,17H,16H2,1-4H3/q+1/b11-10-
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3.90E+4n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Binding affinity to beta2 nAChR


Bioorg Med Chem Lett 21: 940-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.052
BindingDB Entry DOI: 10.7270/Q2M045Q6
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 4n/an/an/an/an/an/a



Academia Sinica



Assay Description
To measure the kinetic constants by radioactive assays, 0.2 μM wild-type E. coli OPPS and the wild-type or mutant S. cerevisiae GGPPS and human ...


Biochemistry 55: 4366-74 (2016)


Article DOI: 10.1021/acs.biochem.6b00486
BindingDB Entry DOI: 10.7270/Q2BR8QZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50089165
PNG
(CHEMBL23622 | Cyclopropanecarboxylic acid 3-oxo-cy...)
Show SMILES O=C(OC1=CC(=O)CCC1)C1CC1
Show InChI InChI=1S/C10H12O3/c11-8-2-1-3-9(6-8)13-10(12)7-4-5-7/h6-7H,1-5H2
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n/an/a 30n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method


Bioorg Med Chem Lett 10: 1297-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00228-6
BindingDB Entry DOI: 10.7270/Q2DR2TQ1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 40n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088804
PNG
(1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethy...)
Show SMILES [O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
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n/an/a 40n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method


Bioorg Med Chem Lett 10: 843-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00115-3
BindingDB Entry DOI: 10.7270/Q2S75FK2
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50075319
PNG
(2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHY...)
Show SMILES [O-]C1=C(C(=[OH+])c2ccc(cc2[N+]([O-])=O)C(F)(F)F)C(=O)CCC1
Show InChI InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,19H,1-3H2
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n/an/a 40n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method


Bioorg Med Chem Lett 10: 1297-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00228-6
BindingDB Entry DOI: 10.7270/Q2DR2TQ1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 40n/an/an/an/a8.037



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22955
PNG
(4-methoxyphenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-...)
Show SMILES COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
Show InChI InChI=1S/C26H22ClNO5/c1-16-22(15-25(29)33-20-10-8-19(31-2)9-11-20)23-14-21(32-3)12-13-24(23)28(16)26(30)17-4-6-18(27)7-5-17/h4-14H,15H2,1-3H3
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n/an/a 40n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112547
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC[C@@H](O)c3ccccc3)c2c1
Show InChI InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,25,31H,15-16H2,1-2H3,(H,29,32)/t25-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 50n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM22955
PNG
(4-methoxyphenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-...)
Show SMILES COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
Show InChI InChI=1S/C26H22ClNO5/c1-16-22(15-25(29)33-20-10-8-19(31-2)9-11-20)23-14-21(32-3)12-13-24(23)28(16)26(30)17-4-6-18(27)7-5-17/h4-14H,15H2,1-3H3
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n/an/a 50n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
Inhibition assays in triplicate were performed by preincubating enzyme (60-80 nM) and inhibitors (0-5 mM) for 20 min at 25°C followed by the add...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22962
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3cccnc3)c2c1
Show InChI InChI=1S/C24H20ClN3O3/c1-15-20(13-23(29)27-18-4-3-11-26-14-18)21-12-19(31-2)9-10-22(21)28(15)24(30)16-5-7-17(25)8-6-16/h3-12,14H,13H2,1-2H3,(H,27,29)
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n/an/a 50n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 50n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22967
PNG
(2-phenylethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-me...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCCc3ccccc3)c2c1
Show InChI InChI=1S/C27H24ClNO4/c1-18-23(17-26(30)33-15-14-19-6-4-3-5-7-19)24-16-22(32-2)12-13-25(24)29(18)27(31)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3
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n/an/a 50n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(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 50n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition concentration of the compound against Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22959
PNG
(CHEMBL96954 | Indomethacin derivative, 12 | pyridi...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Oc3cccnc3)c2c1
Show InChI InChI=1S/C24H19ClN2O4/c1-15-20(13-23(28)31-19-4-3-11-26-14-19)21-12-18(30-2)9-10-22(21)27(15)24(29)16-5-7-17(25)8-6-16/h3-12,14H,13H2,1-2H3
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n/an/a 50n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(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 50n/an/an/an/a8.037



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50109676
PNG
(2-(2,6-Dichloro-3-methyl-phenylamino)-N-octyl-benz...)
Show SMILES CCCCCCCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
Show InChI InChI=1S/C22H28Cl2N2O/c1-3-4-5-6-7-10-15-25-22(27)17-11-8-9-12-19(17)26-21-18(23)14-13-16(2)20(21)24/h8-9,11-14,26H,3-7,10,15H2,1-2H3,(H,25,27)
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n/an/a 50n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22957
PNG
(2-(methylsulfanyl)phenyl 2-{1-[(4-chlorophenyl)car...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Oc3ccccc3SC)c2c1
Show InChI InChI=1S/C26H22ClNO4S/c1-16-20(15-25(29)32-23-6-4-5-7-24(23)33-3)21-14-19(31-2)12-13-22(21)28(16)26(30)17-8-10-18(27)11-9-17/h4-14H,15H2,1-3H3
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n/an/a 60n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22961
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccc(F)cc3)c2c1
Show InChI InChI=1S/C25H20ClFN2O3/c1-15-21(14-24(30)28-19-9-7-18(27)8-10-19)22-13-20(32-2)11-12-23(22)29(15)25(31)16-3-5-17(26)6-4-16/h3-13H,14H2,1-2H3,(H,28,30)
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n/an/a 60n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22966
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCc3ccccc3)c2c1
Show InChI InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)
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n/an/a 60n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22973
PNG
(CHEMBL149213 | Meclofenamic acid derivative, 25 | ...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCCCl)c1Cl
Show InChI InChI=1S/C17H17Cl3N2O/c1-11-7-8-13(19)16(15(11)20)22-14-6-3-2-5-12(14)17(23)21-10-4-9-18/h2-3,5-8,22H,4,9-10H2,1H3,(H,21,23)
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n/an/a 60n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22973
PNG
(CHEMBL149213 | Meclofenamic acid derivative, 25 | ...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCCCl)c1Cl
Show InChI InChI=1S/C17H17Cl3N2O/c1-11-7-8-13(19)16(15(11)20)22-14-6-3-2-5-12(14)17(23)21-10-4-9-18/h2-3,5-8,22H,4,9-10H2,1H3,(H,21,23)
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n/an/a 60n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50109676
PNG
(2-(2,6-Dichloro-3-methyl-phenylamino)-N-octyl-benz...)
Show SMILES CCCCCCCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
Show InChI InChI=1S/C22H28Cl2N2O/c1-3-4-5-6-7-10-15-25-22(27)17-11-8-9-12-19(17)26-21-18(23)14-13-16(2)20(21)24/h8-9,11-14,26H,3-7,10,15H2,1-2H3,(H,25,27)
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n/an/a 60n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50109680
PNG
(CHEMBL356203 | N-(2-Bromo-ethyl)-2-(2,6-dichloro-3...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCBr)c1Cl
Show InChI InChI=1S/C16H15BrCl2N2O/c1-10-6-7-12(18)15(14(10)19)21-13-5-3-2-4-11(13)16(22)20-9-8-17/h2-7,21H,8-9H2,1H3,(H,20,22)
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n/an/a 70n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22979
PNG
(CHEMBL148629 | Meclofenamic acid derivative, 31 | ...)
Show SMILES COC(=O)CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
Show InChI InChI=1S/C17H16Cl2N2O3/c1-10-7-8-12(18)16(15(10)19)21-13-6-4-3-5-11(13)17(23)20-9-14(22)24-2/h3-8,21H,9H2,1-2H3,(H,20,23)
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n/an/a 70n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22979
PNG
(CHEMBL148629 | Meclofenamic acid derivative, 31 | ...)
Show SMILES COC(=O)CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
Show InChI InChI=1S/C17H16Cl2N2O3/c1-10-7-8-12(18)16(15(10)19)21-13-6-4-3-5-11(13)17(23)20-9-14(22)24-2/h3-8,21H,9H2,1-2H3,(H,20,23)
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n/an/a 70n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22958
PNG
(4-fluorophenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-m...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Oc3ccc(F)cc3)c2c1
Show InChI InChI=1S/C25H19ClFNO4/c1-15-21(14-24(29)32-19-9-7-18(27)8-10-19)22-13-20(31-2)11-12-23(22)28(15)25(30)16-3-5-17(26)6-4-16/h3-13H,14H2,1-2H3
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n/an/a 75n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112533
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](CO)Cc3ccccc3)c2c1
Show InChI InChI=1S/C28H27ClN2O4/c1-18-24(16-27(33)30-22(17-32)14-19-6-4-3-5-7-19)25-15-23(35-2)12-13-26(25)31(18)28(34)20-8-10-21(29)11-9-20/h3-13,15,22,32H,14,16-17H2,1-2H3,(H,30,33)/t22-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22577
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](CO)c3ccccc3)c2c1
Show InChI InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-24(16-31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-25(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,24,31H,15-16H2,1-2H3,(H,29,32)/t24-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22572
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50089168
PNG
(CHEMBL26162 | Propionic acid 3-oxo-cyclohex-1-enyl...)
Show SMILES CCC(=O)OC1=CC(=O)CCC1
Show InChI InChI=1S/C9H12O3/c1-2-9(11)12-8-5-3-4-7(10)6-8/h6H,2-5H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method


Bioorg Med Chem Lett 10: 1297-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00228-6
BindingDB Entry DOI: 10.7270/Q2DR2TQ1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112536
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](CO)C(C)C)c2c1
Show InChI InChI=1S/C24H27ClN2O4/c1-14(2)21(13-28)26-23(29)12-19-15(3)27(22-10-9-18(31-4)11-20(19)22)24(30)16-5-7-17(25)8-6-16/h5-11,14,21,28H,12-13H2,1-4H3,(H,26,29)/t21-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112549
PNG
(CHEMBL25288 | N-sec-Butyl-2-[1-(4-chloro-benzoyl)-...)
Show SMILES CC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C23H25ClN2O3/c1-5-14(2)25-22(27)13-19-15(3)26(21-11-10-18(29-4)12-20(19)21)23(28)16-6-8-17(24)9-7-16/h6-12,14H,5,13H2,1-4H3,(H,25,27)/t14-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112535
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES CCC(C)[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C25H29ClN2O4/c1-5-15(2)22(14-29)27-24(30)13-20-16(3)28(23-11-10-19(32-4)12-21(20)23)25(31)17-6-8-18(26)9-7-17/h6-12,15,22,29H,5,13-14H2,1-4H3,(H,27,30)/t15?,22-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22954
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccc(NC(C)=O)cc3)c2c1
Show InChI InChI=1S/C27H24ClN3O4/c1-16-23(15-26(33)30-21-10-8-20(9-11-21)29-17(2)32)24-14-22(35-3)12-13-25(24)31(16)27(34)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,32)(H,30,33)
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n/an/a 120n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22960
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccc(SC)cc3)c2c1
Show InChI InChI=1S/C26H23ClN2O3S/c1-16-22(15-25(30)28-19-8-11-21(33-3)12-9-19)23-14-20(32-2)10-13-24(23)29(16)26(31)17-4-6-18(27)7-5-17/h4-14H,15H2,1-3H3,(H,28,30)
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n/an/a 120n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 120n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 130n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
Inhibition assays in triplicate were performed by preincubating enzyme (60-80 nM) and inhibitors (0-5 mM) for 20 min at 25°C followed by the add...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112545
PNG
(CHEMBL25035 | N-sec-Butyl-2-[1-(4-chloro-benzoyl)-...)
Show SMILES CC[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C23H25ClN2O3/c1-5-14(2)25-22(27)13-19-15(3)26(21-11-10-18(29-4)12-20(19)21)23(28)16-6-8-17(24)9-7-16/h6-12,14H,5,13H2,1-4H3,(H,25,27)/t14-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50109681
PNG
(2-(2,6-Dichloro-3-methyl-phenylamino)-N-(2-methoxy...)
Show SMILES COCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
Show InChI InChI=1S/C17H18Cl2N2O2/c1-11-7-8-13(18)16(15(11)19)21-14-6-4-3-5-12(14)17(22)20-9-10-23-2/h3-8,21H,9-10H2,1-2H3,(H,20,22)
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n/an/a 140n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112534
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COC[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C23H25ClN2O4/c1-14(13-29-3)25-22(27)12-19-15(2)26(21-10-9-18(30-4)11-20(19)21)23(28)16-5-7-17(24)8-6-16/h5-11,14H,12-13H2,1-4H3,(H,25,27)/t14-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22975
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]-N-(2-phenox...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
Show InChI InChI=1S/C22H20Cl2N2O2/c1-15-11-12-18(23)21(20(15)24)26-19-10-6-5-9-17(19)22(27)25-13-14-28-16-7-3-2-4-8-16/h2-12,26H,13-14H2,1H3,(H,25,27)
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n/an/a 150n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00792-2
BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22975
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]-N-(2-phenox...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
Show InChI InChI=1S/C22H20Cl2N2O2/c1-15-11-12-18(23)21(20(15)24)26-19-10-6-5-9-17(19)22(27)25-13-14-28-16-7-3-2-4-8-16/h2-12,26H,13-14H2,1H3,(H,25,27)
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n/an/a 150n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22953
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCO)c2c1
Show InChI InChI=1S/C21H21ClN2O4/c1-13-17(12-20(26)23-9-10-25)18-11-16(28-2)7-8-19(18)24(13)21(27)14-3-5-15(22)6-4-14/h3-8,11,25H,9-10,12H2,1-2H3,(H,23,26)
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n/an/a 160n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088793
PNG
(2-(2-Nitro-benzoyl)-cyclohexane-1,3-dione | CHEMBL...)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)C1C(=O)CCCC1=O
Show InChI InChI=1S/C13H11NO5/c15-10-6-3-7-11(16)12(10)13(17)8-4-1-2-5-9(8)14(18)19/h1-2,4-5,12H,3,6-7H2
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n/an/a 160n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method


Bioorg Med Chem Lett 10: 843-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00115-3
BindingDB Entry DOI: 10.7270/Q2S75FK2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50112546
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](CO)CC(C)C)c2c1
Show InChI InChI=1S/C25H29ClN2O4/c1-15(2)11-19(14-29)27-24(30)13-21-16(3)28(23-10-9-20(32-4)12-22(21)23)25(31)17-5-7-18(26)8-6-17/h5-10,12,15,19,29H,11,13-14H2,1-4H3,(H,27,30)/t19-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22569
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](C)CO)c2c1
Show InChI InChI=1S/C22H23ClN2O4/c1-13(12-26)24-21(27)11-18-14(2)25(20-9-8-17(29-3)10-19(18)20)22(28)15-4-6-16(23)7-5-15/h4-10,13,26H,11-12H2,1-3H3,(H,24,27)/t13-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50112545
PNG
(CHEMBL25035 | N-sec-Butyl-2-[1-(4-chloro-benzoyl)-...)
Show SMILES CC[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C23H25ClN2O3/c1-5-14(2)25-22(27)13-19-15(3)26(21-11-10-18(29-4)12-20(19)21)23(28)16-6-8-17(24)9-7-16/h6-12,14H,5,13H2,1-4H3,(H,25,27)/t14-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration against prostaglandin G/H synthase 1


Bioorg Med Chem Lett 12: 1315-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00133-6
BindingDB Entry DOI: 10.7270/Q2S75FNZ
More data for this
Ligand-Target Pair
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