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)	Ligand	Target/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	pH	Temp °C
Inorganic pyrophosphatase (Mycobacterium tuberculosis)	BDBM205464 (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 GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.30E+5	n/a	n/a	n/a	n/a	7.5	25
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				3D Structure (crystal)
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205464 (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 GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>6.00E+5	n/a	n/a	n/a	n/a	7.5	25
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 (Saccharomyces cerevisiae (Yeast))	BDBM205464 (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 GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.55E+5	n/a	n/a	n/a	n/a	7.5	25
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 (Escherichia coli (Enterobacteria))	BDBM205464 (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 UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.33E+5	n/a	n/a	n/a	n/a	7.5	25
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