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BDBM50133596 CHEMBL3633459

SMILES: COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O

InChI Key: InChIKey=LJBUZOGABRDGBR-UHFFFAOYSA-N

Data: 1 KI  1 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50133596   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
PubMed
347n/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))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.50E+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