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BDBM217354 2-(3,5-bistrifluoromethylbenzylamino)-6-oxo-1H-pyrimidine-5-carbohydroxamic acid (HX1)

SMILES: ONC(=O)c1cnc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[nH]c1=O

InChI Key: InChIKey=FNNKXGWDBVPDKY-UHFFFAOYSA-N

Data: 3 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 217354   
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))
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
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 5.01n/an/an/an/an/an/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 (MPO)


(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
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 15.8n/an/an/an/an/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)
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
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

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...


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
Thyroid peroxidase (TPO)


(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)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.59E+3n/an/an/an/an/an/a



University of Otago Christchurch



Assay Description
The halogenation activities of LPO (EC 1.11.1.7) and TPO (EC 1.11.1.8) were determined using a modified method of that described previously [Ferrari ...


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