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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase-1 (COX-1)' and Ligand = 'BDBM50056999'   
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))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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120n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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4.10E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


Article DOI: 10.1016/s0002-9343(98)00091-6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 3.76E+3n/an/an/an/an/an/a



Université de Liège

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 product...


J Med Chem 47: 6749-59 (2004)


Article DOI: 10.1021/jm049480l
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 3.76E+3n/an/an/an/an/an/a



University of Liege

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay


J Med Chem 52: 5864-71 (2009)


Article DOI: 10.1021/jm900702b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 3.76E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 1.09E+4n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay


Bioorg Med Chem 17: 1125-31 (2009)


Article DOI: 10.1016/j.bmc.2008.12.045
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 1.74E+4n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro inhibition activity against cyclooxygenase 1 with the compound dissolved in DMSO


Bioorg Med Chem Lett 15: 3930-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.093
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 2.20E+4n/an/an/an/an/an/a



Université de Liège

Curated by ChEMBL


Assay Description
The inhibitory activity against Prostaglandin G/H synthase 1 measured as TXB2 production after blood coagulation using human Whole blood assay


J Med Chem 45: 5182-5 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 3.22E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay


J Med Chem 54: 3650-60 (2011)


Article DOI: 10.1021/jm200063s
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 1 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 5.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human Prostaglandin G/H synthase 1 was determined


Bioorg Med Chem Lett 8: 529-34 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)