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SMILES: COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F

InChI Key: InChIKey=PQUGCKBLVKJMNT-UHFFFAOYSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 13065   
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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.425



University of Marburg



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


J Med Chem 47: 550-7 (2004)


Article DOI: 10.1021/jm030912m
BindingDB Entry DOI: 10.7270/Q2W957DZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 in human OVCAR-3 cells assessed as reduction in PGE2 level incubated for 30 mins by ELISA


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00065
BindingDB Entry DOI: 10.7270/Q2988BP9
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Bos taurus (bovine))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a>1.00E+5n/an/an/an/a7.425



University of Marburg



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


J Med Chem 47: 550-7 (2004)


Article DOI: 10.1021/jm030912m
BindingDB Entry DOI: 10.7270/Q2W957DZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a>1.00E+5n/an/an/an/a7.520



University of Marburg



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 47: 550-7 (2004)


Article DOI: 10.1021/jm030912m
BindingDB Entry DOI: 10.7270/Q2W957DZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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PubMed
n/an/a 66n/an/an/an/a8.025



Minia University



Assay Description
COX fluorescent inhibitor screening assay kit (catalog number 700100, Cayman chemical, Ann Arbour, MI, USA) has been employed to investigate the isoz...


Bioorg Chem 69: 48-63 (2016)


Article DOI: 10.1016/j.bioorg.2016.09.005
BindingDB Entry DOI: 10.7270/Q21J98KS
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 7n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 7.49E+4n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 7.80n/an/an/an/an/an/a



Aristotelian University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 46: 191-200 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.035
BindingDB Entry DOI: 10.7270/Q2XD11ZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 10n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of COX1 by microplate reader


J Nat Prod 73: 1234-9 (2010)


Article DOI: 10.1021/np100057y
BindingDB Entry DOI: 10.7270/Q26Q1XF3
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 7.49E+4n/an/an/an/an/an/a



Universit£ degli Studi di Bari"A.Moro"

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay


Eur J Med Chem 94: 252-64 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.049
BindingDB Entry DOI: 10.7270/Q2416ZRX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 7n/an/an/an/an/an/a



Universit£ degli Studi di Bari"A.Moro"

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay


Eur J Med Chem 94: 252-64 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.049
BindingDB Entry DOI: 10.7270/Q2416ZRX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 8.90n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay


Bioorg Med Chem 21: 2355-62 (2013)


Article DOI: 10.1016/j.bmc.2013.01.058
BindingDB Entry DOI: 10.7270/Q2VT1TFS
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 8.5n/an/an/an/an/an/a



University of Hacettepe

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by fluorescence assay


Bioorg Med Chem 20: 2912-22 (2012)


Article DOI: 10.1016/j.bmc.2012.03.021
BindingDB Entry DOI: 10.7270/Q2F76DKX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 160n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 9n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 6.30E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated wi...


J Med Chem 60: 4135-4146 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01484
BindingDB Entry DOI: 10.7270/Q2M32Z7Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 53n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidon...


J Med Chem 60: 4135-4146 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01484
BindingDB Entry DOI: 10.7270/Q2M32Z7Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 77n/an/an/an/an/an/a



University of Bari "A. Moro"

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by peroxidase activity-based colorimetric assay


Eur J Med Chem 74: 606-18 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.023
BindingDB Entry DOI: 10.7270/Q2SF305M
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 10n/an/an/an/an/an/a



Pusan National University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate pretreated for 5 mins followed by substrate addition and measured after 2 mins by fluore...


Eur J Med Chem 180: 86-98 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.016
BindingDB Entry DOI: 10.7270/Q2T43XHG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
PDB
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n/an/a>3.30E+3n/an/an/an/an/an/a



Pusan National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX2 using arachidonic acid as substrate pretreated for 5 mins followed by substrate addition and measured after 2 mi...


Eur J Med Chem 180: 86-98 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.016
BindingDB Entry DOI: 10.7270/Q2T43XHG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 39n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed ...


J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
BindingDB Entry DOI: 10.7270/Q2F1936B
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 39n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed ...


J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
BindingDB Entry DOI: 10.7270/Q2F1936B
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins foll...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00004
BindingDB Entry DOI: 10.7270/Q2MP56Z1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 1.03E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00004
BindingDB Entry DOI: 10.7270/Q2MP56Z1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant ovine COX1


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00065
BindingDB Entry DOI: 10.7270/Q2988BP9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 5.56E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human COX2


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00065
BindingDB Entry DOI: 10.7270/Q2988BP9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a>1.00E+5n/an/an/an/a7.425



University of Marburg



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


J Med Chem 47: 550-7 (2004)


Article DOI: 10.1021/jm030912m
BindingDB Entry DOI: 10.7270/Q2W957DZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)