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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Myeloperoxidase (MPO)' and Ligand = 'BDBM50133595'   
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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
316n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair