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PubMed code 24315189

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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


(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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PubMed
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...


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)
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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PubMed
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...


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)
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...


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
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...


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)
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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PubMed
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...


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)
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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PubMed
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...


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)
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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Article
PubMed
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...


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)
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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PubMed
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...


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)
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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PubMed
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...


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)
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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PubMed
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...


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
* indicates data uncertainty>20%