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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with Target = 'Inorganic pyrophosphatase (MtPPiase)' AND taxid = 83332   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205472
PNG
(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
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n/an/a 2.30E+4n/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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205471
PNG
(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
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n/an/a 2.70E+4n/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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444854
PNG
(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
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n/an/a 3.33E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205473
PNG
(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
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n/an/a 3.60E+4n/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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205469
PNG
(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
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n/an/a 3.70E+4n/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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444850
PNG
(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
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n/an/a 3.83E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205470
PNG
(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
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n/an/a 4.40E+4n/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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444855
PNG
(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
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n/an/a 5.32E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444852
PNG
(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
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n/an/a 5.74E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205474
PNG
(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
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n/an/a 5.80E+4n/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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444858
PNG
(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
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n/an/a 6.32E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205475
PNG
(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
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n/an/a 7.20E+4n/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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444851
PNG
(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
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n/an/a 8.81E+4n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444856
PNG
(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
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n/an/a 1.02E+5n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205467
PNG
(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
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n/an/a 1.10E+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 (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
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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)

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


(Mycobacterium tuberculosis)
BDBM50444853
PNG
(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
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n/an/a 1.18E+5n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
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
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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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444859
PNG
(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
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n/an/a 1.48E+5n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205477
PNG
(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
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n/an/a 1.66E+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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM50444857
PNG
(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
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n/an/a 3.55E+5n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205465
PNG
(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
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n/an/a 5.40E+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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205476
PNG
(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
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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 (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205468
PNG
(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
AffyNet 
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