Compile Data Set for Download or QSAR

Found 66 hits Enz. Inhib. hit(s) with Target = 'Inorganic pyrophosphatase'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Inorganic pyrophosphatase (Mycobacterium tuberculosis)	BDBM205472 (PPiase inhibitor, 16) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C29H42N6/c1-3-5-19-34(20-6-4-2)28-30-27(31-29(32-28)35-21-12-7-8-13-22-35)26-17-14-23-33(26)24-18-25-15-10-9-11-16-25/h9-11,14-17,23H,3-8,12-13,18-22,24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+4	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 (Mycobacterium tuberculosis)	BDBM205471 (PPiase inhibitor, 15) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1Cc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C28H40N6/c1-3-5-18-32(19-6-4-2)27-29-26(30-28(31-27)33-20-12-7-8-13-21-33)25-17-14-22-34(25)23-24-15-10-9-11-16-24/h9-11,14-17,22H,3-8,12-13,18-21,23H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	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 (Mycobacterium tuberculosis)	BDBM50444854 (CHEMBL3099405) Show SMILES Clc1cccc(c1)C1CCN(C1)c1nncc(n1)-c1ccc(Br)cc1 Show InChI InChI=1S/C19H16BrClN4/c20-16-6-4-13(5-7-16)18-11-22-24-19(23-18)25-9-8-15(12-25)14-2-1-3-17(21)10-14/h1-7,10-11,15H,8-9,12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Inorganic pyrophosphatase (Mycobacterium tuberculosis)	BDBM205473 (PPiase inhibitor, 17) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C30H44N6/c1-3-5-20-35(21-6-4-2)29-31-28(32-30(33-29)36-22-12-7-8-13-23-36)27-19-15-25-34(27)24-14-18-26-16-10-9-11-17-26/h9-11,15-17,19,25H,3-8,12-14,18,20-24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+4	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 (Mycobacterium tuberculosis)	BDBM205469 (PPiase inhibitor, 13) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C27H38N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h9-11,14-17,22H,3-8,12-13,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70E+4	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 (Mycobacterium tuberculosis)	BDBM50444850 (CHEMBL3099412) Show SMILES FC(F)(F)c1ccccc1-c1ccc(o1)-c1cnnc(n1)N1CCC(C1)c1cccc(Cl)c1 Show InChI InChI=1S/C24H18ClF3N4O/c25-17-5-3-4-15(12-17)16-10-11-32(14-16)23-30-20(13-29-31-23)22-9-8-21(33-22)18-6-1-2-7-19(18)24(26,27)28/h1-9,12-13,16H,10-11,14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Inorganic pyrophosphatase (Mycobacterium tuberculosis)	BDBM205470 (PPiase inhibitor, 14) Show SMILES CCCCCCN(CCCCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C31H46N6/c1-3-5-7-14-22-35(23-15-8-6-4-2)30-32-29(33-31(34-30)36-24-16-9-10-17-25-36)28-21-18-26-37(28)27-19-12-11-13-20-27/h11-13,18-21,26H,3-10,14-17,22-25H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40E+4	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 (Mycobacterium tuberculosis)	BDBM50444855 (CHEMBL3099425) Show SMILES COc1ccc(cc1OC)-c1cnnc(n1)N1CCC(C1)c1cccc(Cl)c1 Show InChI InChI=1S/C21H21ClN4O2/c1-27-19-7-6-15(11-20(19)28-2)18-12-23-25-21(24-18)26-9-8-16(13-26)14-4-3-5-17(22)10-14/h3-7,10-12,16H,8-9,13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Inorganic pyrophosphatase (Mycobacterium tuberculosis)	BDBM50444852 (CHEMBL3099409) Show SMILES Nc1cccc(c1)-c1cnnc(n1)N1CCC(C1)c1cccc(Cl)c1 Show InChI InChI=1S/C19H18ClN5/c20-16-5-1-3-13(9-16)15-7-8-25(12-15)19-23-18(11-22-24-19)14-4-2-6-17(21)10-14/h1-6,9-11,15H,7-8,12,21H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.74E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Inorganic pyrophosphatase (Mycobacterium tuberculosis)	BDBM205474 (PPiase inhibitor, 18) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1cc(C)cc(C)c1)N1CCCCCC1 Show InChI InChI=1S/C29H42N6/c1-5-7-15-33(16-8-6-2)28-30-27(31-29(32-28)34-17-11-9-10-12-18-34)26-14-13-19-35(26)25-21-23(3)20-24(4)22-25/h13-14,19-22H,5-12,15-18H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80E+4	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 (Mycobacterium tuberculosis)	BDBM50444858 (CHEMBL3099415) Show SMILES Cc1ccc(o1)-c1cnnc(n1)N1CCC(C1)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C25H24N4O2/c1-18-10-11-24(31-18)23-15-26-28-25(27-23)29-13-12-21(16-29)20-8-5-9-22(14-20)30-17-19-6-3-2-4-7-19/h2-11,14-15,21H,12-13,16-17H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Inorganic pyrophosphatase (Escherichia coli (Enterobacteria))	BDBM205474 (PPiase inhibitor, 18) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1cc(C)cc(C)c1)N1CCCCCC1 Show InChI InChI=1S/C29H42N6/c1-5-7-15-33(16-8-6-2)28-30-27(31-29(32-28)34-17-11-9-10-12-18-34)26-14-13-19-35(26)25-21-23(3)20-24(4)22-25/h13-14,19-22H,5-12,15-18H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80E+4	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 (Mycobacterium tuberculosis)	BDBM205475 (PPiase inhibitor, 19) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1C1CCCCC1)N1CCCCCC1 Show InChI InChI=1S/C27H44N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h14,17,22-23H,3-13,15-16,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.20E+4	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 (Mycobacterium tuberculosis)	BDBM50444851 (CHEMBL3099410) Show SMILES Nc1ccc(cc1)-c1cnnc(n1)N1CCC(C1)c1cccc(Cl)c1 Show InChI InChI=1S/C19H18ClN5/c20-16-3-1-2-14(10-16)15-8-9-25(12-15)19-23-18(11-22-24-19)13-4-6-17(21)7-5-13/h1-7,10-11,15H,8-9,12,21H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.81E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205473 (PPiase inhibitor, 17) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C30H44N6/c1-3-5-20-35(21-6-4-2)29-31-28(32-30(33-29)36-22-12-7-8-13-23-36)27-19-15-25-34(27)24-14-18-26-16-10-9-11-17-26/h9-11,15-17,19,25H,3-8,12-14,18,20-24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.70E+4	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))	BDBM205469 (PPiase inhibitor, 13) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C27H38N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h9-11,14-17,22H,3-8,12-13,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.82E+4	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 (Mycobacterium tuberculosis)	BDBM50444856 (CHEMBL3099424) Show SMILES Clc1cccc(c1)C1CCN(C1)c1nncc(n1)-c1ccccc1 Show InChI InChI=1S/C19H17ClN4/c20-17-8-4-7-15(11-17)16-9-10-24(13-16)19-22-18(12-21-23-19)14-5-2-1-3-6-14/h1-8,11-12,16H,9-10,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.02E+5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205472 (PPiase inhibitor, 16) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C29H42N6/c1-3-5-19-34(20-6-4-2)28-30-27(31-29(32-28)35-21-12-7-8-13-22-35)26-17-14-23-33(26)24-18-25-15-10-9-11-16-25/h9-11,14-17,23H,3-8,12-13,18-22,24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.09E+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 (Mycobacterium tuberculosis)	BDBM205467 (PPiase inhibitor, 11) Show SMILES CCCCN(CCCC)c1nc(Cl)nc(n1)-c1cccn1-c1ccccc1 Show InChI InChI=1S/C21H26ClN5/c1-3-5-14-26(15-6-4-2)21-24-19(23-20(22)25-21)18-13-10-16-27(18)17-11-8-7-9-12-17/h7-13,16H,3-6,14-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+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 (Mycobacterium tuberculosis)	BDBM205466 (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/a	n/a	1.15E+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))	BDBM205475 (PPiase inhibitor, 19) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1C1CCCCC1)N1CCCCCC1 Show InChI InChI=1S/C27H44N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h14,17,22-23H,3-13,15-16,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.16E+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 (Mycobacterium tuberculosis)	BDBM50444853 (CHEMBL3099407) Show SMILES [O-][N+](=O)c1cccc(c1)-c1cnnc(n1)N1CCC(C1)c1cccc(Cl)c1 Show InChI InChI=1S/C19H16ClN5O2/c20-16-5-1-3-13(9-16)15-7-8-24(12-15)19-22-18(11-21-23-19)14-4-2-6-17(10-14)25(26)27/h1-6,9-11,15H,7-8,12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
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)
Inorganic pyrophosphatase (Escherichia coli (Enterobacteria))	BDBM205476 (PPiase inhibitor, 20) Show SMILES CCCCCCN(CCCCCC)c1nc(nc(n1)-c1cccn1Cc1ccccc1)N(CCCC)CCCC Show InChI InChI=1S/C34H54N6/c1-5-9-13-18-26-39(27-19-14-10-6-2)34-36-32(35-33(37-34)38(24-11-7-3)25-12-8-4)31-23-20-28-40(31)29-30-21-16-15-17-22-30/h15-17,20-23,28H,5-14,18-19,24-27,29H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.47E+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 (Mycobacterium tuberculosis)	BDBM50444859 (CHEMBL3099427) Show SMILES Cc1ccc(o1)-c1cnnc(n1)N1CCC(C1)c1cccc(Cl)c1 Show InChI InChI=1S/C18H17ClN4O/c1-12-5-6-17(24-12)16-10-20-22-18(21-16)23-8-7-14(11-23)13-3-2-4-15(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.48E+5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					More data for this Ligand-Target Pair
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205469 (PPiase inhibitor, 13) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C27H38N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h9-11,14-17,22H,3-8,12-13,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.55E+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 (Mycobacterium tuberculosis)	BDBM205477 (PPiase inhibitor, 21) Show SMILES Cc1cc(C)cc(c1)-n1cccc1-c1nc(nc(n1)N1CCCCCC1)N1CCCCCC1 Show InChI InChI=1S/C27H36N6/c1-21-18-22(2)20-23(19-21)33-17-11-12-24(33)25-28-26(31-13-7-3-4-8-14-31)30-27(29-25)32-15-9-5-6-10-16-32/h11-12,17-20H,3-10,13-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.66E+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))	BDBM205472 (PPiase inhibitor, 16) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C29H42N6/c1-3-5-19-34(20-6-4-2)28-30-27(31-29(32-28)35-21-12-7-8-13-22-35)26-17-14-23-33(26)24-18-25-15-10-9-11-16-25/h9-11,14-17,23H,3-8,12-13,18-22,24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.79E+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))	BDBM205466 (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/a	n/a	2.20E+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))	BDBM205473 (PPiase inhibitor, 17) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C30H44N6/c1-3-5-20-35(21-6-4-2)29-31-28(32-30(33-29)36-22-12-7-8-13-23-36)27-19-15-25-34(27)24-14-18-26-16-10-9-11-17-26/h9-11,15-17,19,25H,3-8,12-14,18,20-24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.21E+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 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
Inorganic pyrophosphatase (Escherichia coli (Enterobacteria))	BDBM205472 (PPiase inhibitor, 16) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C29H42N6/c1-3-5-19-34(20-6-4-2)28-30-27(31-29(32-28)35-21-12-7-8-13-22-35)26-17-14-23-33(26)24-18-25-15-10-9-11-16-25/h9-11,14-17,23H,3-8,12-13,18-22,24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.56E+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))	BDBM205470 (PPiase inhibitor, 14) Show SMILES CCCCCCN(CCCCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C31H46N6/c1-3-5-7-14-22-35(23-15-8-6-4-2)30-32-29(33-31(34-30)36-24-16-9-10-17-25-36)28-21-18-26-37(28)27-19-12-11-13-20-27/h11-13,18-21,26H,3-10,14-17,22-25H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.69E+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
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205470 (PPiase inhibitor, 14) Show SMILES CCCCCCN(CCCCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C31H46N6/c1-3-5-7-14-22-35(23-15-8-6-4-2)30-32-29(33-31(34-30)36-24-16-9-10-17-25-36)28-21-18-26-37(28)27-19-12-11-13-20-27/h11-13,18-21,26H,3-10,14-17,22-25H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.69E+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))	BDBM205473 (PPiase inhibitor, 17) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCCc1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C30H44N6/c1-3-5-20-35(21-6-4-2)29-31-28(32-30(33-29)36-22-12-7-8-13-23-36)27-19-15-25-34(27)24-14-18-26-16-10-9-11-17-26/h9-11,15-17,19,25H,3-8,12-14,18,20-24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.93E+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))	BDBM205469 (PPiase inhibitor, 13) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C27H38N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h9-11,14-17,22H,3-8,12-13,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+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
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205477 (PPiase inhibitor, 21) Show SMILES Cc1cc(C)cc(c1)-n1cccc1-c1nc(nc(n1)N1CCCCCC1)N1CCCCCC1 Show InChI InChI=1S/C27H36N6/c1-21-18-22(2)20-23(19-21)33-17-11-12-24(33)25-28-26(31-13-7-3-4-8-14-31)30-27(29-25)32-15-9-5-6-10-16-32/h11-12,17-20H,3-10,13-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+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
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205468 (PPiase inhibitor, 12) Show SMILES CN(C)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C21H26N6/c1-25(2)20-22-19(23-21(24-20)26-14-8-3-4-9-15-26)18-13-10-16-27(18)17-11-6-5-7-12-17/h5-7,10-13,16H,3-4,8-9,14-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.14E+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))	BDBM205474 (PPiase inhibitor, 18) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1cc(C)cc(C)c1)N1CCCCCC1 Show InChI InChI=1S/C29H42N6/c1-5-7-15-33(16-8-6-2)28-30-27(31-29(32-28)34-17-11-9-10-12-18-34)26-14-13-19-35(26)25-21-23(3)20-24(4)22-25/h13-14,19-22H,5-12,15-18H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.28E+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 (Mycobacterium tuberculosis)	BDBM50444857 (CHEMBL3099418) Show SMILES Cc1ccc(o1)-c1cnnc(n1)N1CCC(C1)c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C19H17F3N4O/c1-12-5-6-17(27-12)16-10-23-25-18(24-16)26-8-7-14(11-26)13-3-2-4-15(9-13)19(20,21)22/h2-6,9-10,14H,7-8,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.55E+5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PPase using inorganic pyrophosphate as substrate preincubated for 2 mins followed by substrate addition meas...				Bioorg Med Chem 22: 406-18 (2013) Article DOI: 10.1016/j.bmc.2013.11.011 BindingDB Entry DOI: 10.7270/Q2K35W4C
					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))	BDBM205467 (PPiase inhibitor, 11) Show SMILES CCCCN(CCCC)c1nc(Cl)nc(n1)-c1cccn1-c1ccccc1 Show InChI InChI=1S/C21H26ClN5/c1-3-5-14-26(15-6-4-2)21-24-19(23-20(22)25-21)18-13-10-16-27(18)17-11-8-7-9-12-17/h7-13,16H,3-6,14-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.57E+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
Probable manganese-dependent inorganic pyrophosphatase (Staphylococcus aureus (Firmicutes))	BDBM205475 (PPiase inhibitor, 19) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1C1CCCCC1)N1CCCCCC1 Show InChI InChI=1S/C27H44N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h14,17,22-23H,3-13,15-16,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+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))	BDBM205470 (PPiase inhibitor, 14) Show SMILES CCCCCCN(CCCCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C31H46N6/c1-3-5-7-14-22-35(23-15-8-6-4-2)30-32-29(33-31(34-30)36-24-16-9-10-17-25-36)28-21-18-26-37(28)27-19-12-11-13-20-27/h11-13,18-21,26H,3-10,14-17,22-25H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.78E+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))	BDBM205475 (PPiase inhibitor, 19) Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1C1CCCCC1)N1CCCCCC1 Show InChI InChI=1S/C27H44N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h14,17,22-23H,3-13,15-16,18-21H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.18E+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))	BDBM205468 (PPiase inhibitor, 12) Show SMILES CN(C)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1 Show InChI InChI=1S/C21H26N6/c1-25(2)20-22-19(23-21(24-20)26-14-8-3-4-9-15-26)18-13-10-16-27(18)17-11-6-5-7-12-17/h5-7,10-13,16H,3-4,8-9,14-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.31E+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))	BDBM205466 (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/a	n/a	4.55E+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))	BDBM205477 (PPiase inhibitor, 21) Show SMILES Cc1cc(C)cc(c1)-n1cccc1-c1nc(nc(n1)N1CCCCCC1)N1CCCCCC1 Show InChI InChI=1S/C27H36N6/c1-21-18-22(2)20-23(19-21)33-17-11-12-24(33)25-28-26(31-13-7-3-4-8-14-31)30-27(29-25)32-15-9-5-6-10-16-32/h11-12,17-20H,3-10,13-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.92E+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 (Mycobacterium tuberculosis)	BDBM205465 (PPiase inhibitor, 6) Show SMILES CN(C)c1nc(nc(n1)-c1cccn1-c1ccccc1)N(C)C Show InChI InChI=1S/C17H20N6/c1-21(2)16-18-15(19-17(20-16)22(3)4)14-11-8-12-23(14)13-9-6-5-7-10-13/h5-12H,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5.40E+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

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