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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = '3-oxoacyl-ACP synthase' and Ligand = 'BDBM50079636'   
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
3-oxoacyl-ACP synthase


(Pseudomonas aeruginosa)
BDBM50079636
PNG
(CHEMBL2413670)
Show SMILES OC(c1ccccc1)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C13H11NO3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13,15H
PDB

UniProtKB/TrEMBL

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CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecan...


Eur J Med Chem 96: 14-21 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.007
BindingDB Entry DOI: 10.7270/Q2ZS2Z7Q
More data for this
Ligand-Target Pair
3-oxoacyl-ACP synthase


(Pseudomonas aeruginosa)
BDBM50079636
PNG
(CHEMBL2413670)
Show SMILES OC(c1ccccc1)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C13H11NO3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13,15H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
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CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa PqsD expressed in Escherichia coli using anthraniloyl-CoA as substrate assessed as decrease in HHQ p...


J Med Chem 61: 10385-10402 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00540
BindingDB Entry DOI: 10.7270/Q2XP77NZ
More data for this
Ligand-Target Pair
3-oxoacyl-ACP synthase


(Pseudomonas aeruginosa)
BDBM50079636
PNG
(CHEMBL2413670)
Show SMILES OC(c1ccccc1)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C13H11NO3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13,15H
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.30E+4n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Pseudomonas aeruginosa PqsD at 298 K by ITC assay


J Med Chem 61: 10385-10402 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00540
BindingDB Entry DOI: 10.7270/Q2XP77NZ
More data for this
Ligand-Target Pair