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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase' and Ligand = 'BDBM50089653'   
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


(Homo sapiens (Human))
BDBM50089653
PNG
(CHEMBL3576974)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1/C30H26N4O7S/c1-18-10-12-20(13-11-18)42(40,41)34-17-23(22-7-3-5-9-26(22)34)28(36)29(37)32-16-27(35)33-25(30(38)39)14-19-15-31-24-8-4-2-6-21(19)24/h2-13,15,17,25,31H,14,16H2,1H3,(H,32,37)(H,33,35)(H,38,39)/t25-/s2
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PC cid
PC sid
UniChem
Article
PubMed
5n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50089653
PNG
(CHEMBL3576974)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1/C30H26N4O7S/c1-18-10-12-20(13-11-18)42(40,41)34-17-23(22-7-3-5-9-26(22)34)28(36)29(37)32-16-27(35)33-25(30(38)39)14-19-15-31-24-8-4-2-6-21(19)24/h2-13,15,17,25,31H,14,16H2,1H3,(H,32,37)(H,33,35)(H,38,39)/t25-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 99n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior...


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
More data for this
Ligand-Target Pair