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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Myeloperoxidase' and Ligand = 'BDBM217354'   
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


(Homo sapiens (Human))
BDBM217354
PNG
(2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyr...)
Show SMILES ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 5.01n/an/an/an/a6.5n/a



University of Otago Christchurch



Assay Description
Assays were performed at 22 °C with 2 nM MPO and 10 μM hydrogen peroxide (H2O2) in 20 mM NaH2PO4 buffer, pH 6.5 containing 140 mM NaCl, 10 mM ta...


J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myeloperoxidase


(Homo sapiens (Human))
BDBM217354
PNG
(2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyr...)
Show SMILES ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 15.8n/an/an/a5.0n/a



University of Otago Christchurch



Assay Description
Binding kinetics were determined by surface plasmon resonance (SPR) using a Biacore S51 (Biacore, Uppsala, Sweden). MPO (50 μg/ml dissolved in 1...


J Biol Chem 288: 36636-47 (2013)


Article DOI: 10.1074/jbc.M113.507756
BindingDB Entry DOI: 10.7270/Q20K27DH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)