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2 similar compounds to monomer 50172798

Compile data set for download or QSAR
Wt: 280.2
BDBM50172797
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Wt: 526.5
BDBM50172800

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50172797,50172800   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172797
PNG
(CHEMBL3809154)
Show SMILES COC(=O)CNC(=O)CNC(=O)OCc1ccccc1
Show InChI InChI=1S/C13H16N2O5/c1-19-12(17)8-14-11(16)7-15-13(18)20-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16)(H,15,18)
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00134
BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50172800
PNG
(CHEMBL3810167)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N4O7/c1-18(2)13-22(26(35)36)31-25(34)21(14-19-9-5-3-6-10-19)30-24(33)16-28-23(32)15-29-27(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,32)(H,29,37)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins fol...


J Med Chem 59: 3920-34 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00134
BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50172797
PNG
(CHEMBL3809154)
Show SMILES COC(=O)CNC(=O)CNC(=O)OCc1ccccc1
Show InChI InChI=1S/C13H16N2O5/c1-19-12(17)8-14-11(16)7-15-13(18)20-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16)(H,15,18)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by sub...


J Med Chem 59: 3920-34 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00134
BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50172800
PNG
(CHEMBL3810167)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N4O7/c1-18(2)13-22(26(35)36)31-25(34)21(14-19-9-5-3-6-10-19)30-24(33)16-28-23(32)15-29-27(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,32)(H,29,37)(H,30,33)(H,31,34)(H,35,36)/t21-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by sub...


J Med Chem 59: 3920-34 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00134
BindingDB Entry DOI: 10.7270/Q26D5VWH
More data for this
Ligand-Target Pair