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Compile Data Set for Download or QSAR

Found 14 hits of ph data with Target = 'Inorganic pyrophosphatase (MtPPiase)'   
Target/Host
(Institution)
LigandTarget/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
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
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PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.30E+5n/an/an/an/a7.525



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
3D Structure (crystal)
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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PDB
UniChem
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Article
PubMed
n/an/a 5.40E+5n/an/an/an/a7.525



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
3D Structure (crystal)
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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UniChem
Article
PubMed
n/an/a 1.15E+5n/an/an/an/a7.525



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 (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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UniChem
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PubMed
n/an/a 1.10E+5n/an/an/an/a7.525



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 (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
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PC sid
UniChem
Article
PubMed
n/an/a>6.00E+5n/an/an/an/a7.525



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 (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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UniChem
Article
PubMed
n/an/a 3.70E+4n/an/an/an/a7.525



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 (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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UniChem
Article
PubMed
n/an/a 1.66E+5n/an/an/an/a7.525



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 (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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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70E+4n/an/an/an/a7.525



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 (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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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.30E+4n/an/an/an/a7.525



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 (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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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60E+4n/an/an/an/a7.525



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 (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
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.80E+4n/an/an/an/a7.525



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 (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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UniChem
Article
PubMed
n/an/a 7.20E+4n/an/an/an/a7.525



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 (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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UniChem
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n/an/a>6.00E+5n/an/an/an/a7.525



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 (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
PDB

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PC sid
UniChem
Article
PubMed
n/an/a 4.40E+4n/an/an/an/a7.525



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