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BDBM205466 PPiase inhibitor, 9

SMILES: C1CCCN(CC1)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1

InChI Key: InChIKey=URUJDJXNPZVAGN-UHFFFAOYSA-N

Data: 4 IC50

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 = 205466   
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
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205466
PNG
(PPiase inhibitor, 9)
Show SMILES C1CCCN(CC1)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C25H32N6/c1-2-9-17-29(16-8-1)24-26-23(27-25(28-24)30-18-10-3-4-11-19-30)22-15-12-20-31(22)21-13-6-5-7-14-21/h5-7,12-15,20H,1-4,8-11,16-19H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.15E+5n/an/an/an/an/an/a



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (SaPPiase)


(Staphylococcus aureus (Firmicutes))
BDBM205466
PNG
(PPiase inhibitor, 9)
Show SMILES C1CCCN(CC1)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C25H32N6/c1-2-9-17-29(16-8-1)24-26-23(27-25(28-24)30-18-10-3-4-11-19-30)22-15-12-20-31(22)21-13-6-5-7-14-21/h5-7,12-15,20H,1-4,8-11,16-19H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.00E+5n/an/an/an/an/an/a



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (ScPPiase)


(Saccharomyces cerevisiae (Yeast))
BDBM205466
PNG
(PPiase inhibitor, 9)
Show SMILES C1CCCN(CC1)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C25H32N6/c1-2-9-17-29(16-8-1)24-26-23(27-25(28-24)30-18-10-3-4-11-19-30)22-15-12-20-31(22)21-13-6-5-7-14-21/h5-7,12-15,20H,1-4,8-11,16-19H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.55E+5n/an/an/an/an/an/a



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (EcPPiase)


(Escherichia coli (Enterobacteria))
BDBM205466
PNG
(PPiase inhibitor, 9)
Show SMILES C1CCCN(CC1)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C25H32N6/c1-2-9-17-29(16-8-1)24-26-23(27-25(28-24)30-18-10-3-4-11-19-30)22-15-12-20-31(22)21-13-6-5-7-14-21/h5-7,12-15,20H,1-4,8-11,16-19H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20E+5n/an/an/an/an/an/a



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair