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BDBM205464 PPiase inhibitor, 1

SMILES: C1CN1c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CC1

InChI Key: InChIKey=DAZONCQAIYYVKR-UHFFFAOYSA-N

Data: 4 IC50

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 = 205464   
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)
BDBM205464
PNG
(PPiase inhibitor, 1)
Show SMILES C1CN1c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CC1
Show InChI InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
PDB

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PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.30E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inorganic pyrophosphatase (SaPPiase)


(Staphylococcus aureus (Firmicutes))
BDBM205464
PNG
(PPiase inhibitor, 1)
Show SMILES C1CN1c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CC1
Show InChI InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
PDB

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PC sid
PDB
UniChem
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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)

More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (ScPPiase)


(Saccharomyces cerevisiae (Yeast))
BDBM205464
PNG
(PPiase inhibitor, 1)
Show SMILES C1CN1c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CC1
Show InChI InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 3.55E+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)

More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (EcPPiase)


(Escherichia coli (Enterobacteria))
BDBM205464
PNG
(PPiase inhibitor, 1)
Show SMILES C1CN1c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CC1
Show InChI InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.33E+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)

More data for this
Ligand-Target Pair