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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'abdullah' and Initial = 'ma'   
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
Urease


(Helicobacter pylori)
BDBM221061
PNG
(7-(4-Acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-...)
Show SMILES CC(=O)N1CCN(CC1)c1cc2n(cc(C(=O)NN)c(=O)c2cc1F)C1CC1
Show InChI InChI=1S/C19H22FN5O3/c1-11(26)23-4-6-24(7-5-23)17-9-16-13(8-15(17)20)18(27)14(19(28)22-21)10-25(16)12-2-3-12/h8-10,12H,2-7,21H2,1H3,(H,22,28)
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n/an/a 1.22E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221056
PNG
(7-(4-Acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-...)
Show SMILES CNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC3)C(C)=O)c(F)cc2c1=O
Show InChI InChI=1S/C20H23FN4O3/c1-12(26)23-5-7-24(8-6-23)18-10-17-14(9-16(18)21)19(27)15(20(28)22-2)11-25(17)13-3-4-13/h9-11,13H,3-8H2,1-2H3,(H,22,28)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221063
PNG
(7-(4-(3,4,5-Trimethoxy piperazin-1-yl))-1-cyclopro...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCN(CC1)c1cc2n(cc(C(=O)NN)c(=O)c2cc1F)C1CC1
Show InChI InChI=1S/C27H30FN5O6/c1-37-22-10-15(11-23(38-2)25(22)39-3)27(36)32-8-6-31(7-9-32)21-13-20-17(12-19(21)28)24(34)18(26(35)30-29)14-33(20)16-4-5-16/h10-14,16H,4-9,29H2,1-3H3,(H,30,35)
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n/an/a 2.08E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221066
PNG
((S)-9-Fluoro-3,7-dihydro-N-hydroxy-3-methyl-10-(4-...)
Show SMILES C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(=O)NO)c3=O
Show InChI InChI=1S/C18H21FN4O4/c1-10-9-27-17-14-11(16(24)12(8-23(10)14)18(25)20-26)7-13(19)15(17)22-5-3-21(2)4-6-22/h7-8,10,26H,3-6,9H2,1-2H3,(H,20,25)/t10-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221051
PNG
(7-(4-Acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-...)
Show SMILES CC(=O)N1CCN(CC1)c1cc2n(cc(C(=O)NO)c(=O)c2cc1F)C1CC1
Show InChI InChI=1S/C19H21FN4O4/c1-11(25)22-4-6-23(7-5-22)17-9-16-13(8-15(17)20)18(26)14(19(27)21-28)10-24(16)12-2-3-12/h8-10,12,28H,2-7H2,1H3,(H,21,27)
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n/an/a 2.22E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221050
PNG
(N-acetyl ciprofloxacin)
Show SMILES CC(=O)N1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1
Show InChI InChI=1S/C19H20FN3O4/c1-11(24)21-4-6-22(7-5-21)17-9-16-13(8-15(17)20)18(25)14(19(26)27)10-23(16)12-2-3-12/h8-10,12H,2-7H2,1H3,(H,26,27)
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n/an/a 2.26E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221067
PNG
((S)-9-Fluoro-3,7-dihydro-N,3-dimethyl-10-(4-methyl...)
Show SMILES CNC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O
Show InChI InChI=1S/C19H23FN4O3/c1-11-10-27-18-15-12(17(25)13(9-24(11)15)19(26)21-2)8-14(20)16(18)23-6-4-22(3)5-7-23/h8-9,11H,4-7,10H2,1-3H3,(H,21,26)/t11-/m0/s1
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n/an/a 2.89E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221058
PNG
(7-(4-(3,4,5-Trimetoxybenzoylpiperazin-1-yl))-1-cyc...)
Show SMILES CNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC3)C(=O)c3cc(OC)c(OC)c(OC)c3)c(F)cc2c1=O
Show InChI InChI=1S/C28H31FN4O6/c1-30-27(35)19-15-33(17-5-6-17)21-14-22(20(29)13-18(21)25(19)34)31-7-9-32(10-8-31)28(36)16-11-23(37-2)26(39-4)24(12-16)38-3/h11-15,17H,5-10H2,1-4H3,(H,30,35)
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n/an/a 2.92E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221053
PNG
(7-(4-(3,4,5-Trimethoxybenzoylpiperazin-1-yl)-1-cyc...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCN(CC1)c1cc2n(cc(C(=O)NO)c(=O)c2cc1F)C1CC1
Show InChI InChI=1S/C27H29FN4O7/c1-37-22-10-15(11-23(38-2)25(22)39-3)27(35)31-8-6-30(7-9-31)21-13-20-17(12-19(21)28)24(33)18(26(34)29-36)14-32(20)16-4-5-16/h10-14,16,36H,4-9H2,1-3H3,(H,29,34)
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n/an/a 7.17E+3n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221052
PNG
(7-(4-Benzoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro...)
Show SMILES ONC(=O)c1cn(C2CC2)c2cc(N3CCN(CC3)C(=O)c3ccccc3)c(F)cc2c1=O
Show InChI InChI=1S/C24H23FN4O4/c25-19-12-17-20(29(16-6-7-16)14-18(22(17)30)23(31)26-33)13-21(19)27-8-10-28(11-9-27)24(32)15-4-2-1-3-5-15/h1-5,12-14,16,33H,6-11H2,(H,26,31)
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n/an/a 1.89E+4n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221054
PNG
(7-(4-((4-((E)-3-(Phenylacryloyl)phenylcarbamoyl)me...)
Show SMILES ONC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(cc4)C(=O)\C=C\c4ccccc4)CC3)c(F)cc2c1=O
Show InChI InChI=1S/C34H32FN5O5/c35-28-18-26-29(40(25-11-12-25)20-27(33(26)43)34(44)37-45)19-30(28)39-16-14-38(15-17-39)21-32(42)36-24-9-7-23(8-10-24)31(41)13-6-22-4-2-1-3-5-22/h1-10,13,18-20,25,45H,11-12,14-17,21H2,(H,36,42)(H,37,44)/b13-6+
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n/an/a 1.93E+4n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM50099857
PNG
(ACETOHYDROXAMIC ACID (AHA) | AHA | Acethydroxamsae...)
Show SMILES CC(=O)NO
Show InChI InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
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n/an/a 1.20E+5n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urease


(Helicobacter pylori)
BDBM221062
PNG
(7-(4-Benzoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro...)
Show SMILES NNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC3)C(=O)c3ccccc3)c(F)cc2c1=O
Show InChI InChI=1S/C24H24FN5O3/c25-19-12-17-20(30(16-6-7-16)14-18(22(17)31)23(32)27-26)13-21(19)28-8-10-29(11-9-28)24(33)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11,26H2,(H,27,32)
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n/an/a 2.50E+5n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221060
PNG
(7-(4-((4-((E)-3-(3,4,5-Trimetoxyphenylacryloyl)phe...)
Show SMILES CNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(cc4)C(=O)\C=C\c4cc(OC)c(OC)c(OC)c4)CC3)c(F)cc2c1=O
Show InChI InChI=1S/C38H40FN5O7/c1-40-38(48)28-21-44(26-10-11-26)30-20-31(29(39)19-27(30)36(28)47)43-15-13-42(14-16-43)22-35(46)41-25-8-6-24(7-9-25)32(45)12-5-23-17-33(49-2)37(51-4)34(18-23)50-3/h5-9,12,17-21,26H,10-11,13-16,22H2,1-4H3,(H,40,48)(H,41,46)/b12-5+
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n/an/a 6.31E+5n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221068
PNG
((S)-9-Fluoro-3,7-dihydro-3-methyl-10-(4-methylpipe...)
Show SMILES C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(=O)NN)c3=O
Show InChI InChI=1S/C18H22FN5O3/c1-10-9-27-17-14-11(16(25)12(8-24(10)14)18(26)21-20)7-13(19)15(17)23-5-3-22(2)4-6-23/h7-8,10H,3-6,9,20H2,1-2H3,(H,21,26)/t10-/m0/s1
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n/an/a 7.72E+5n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221064
PNG
(7-(4-((4-((E)-3-(Phenylacryloyl)phenylcarbamoyl)me...)
Show SMILES NNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(cc4)C(=O)\C=C\c4ccccc4)CC3)c(F)cc2c1=O
Show InChI InChI=1S/C34H33FN6O4/c35-28-18-26-29(41(25-11-12-25)20-27(33(26)44)34(45)38-36)19-30(28)40-16-14-39(15-17-40)21-32(43)37-24-9-7-23(8-10-24)31(42)13-6-22-4-2-1-3-5-22/h1-10,13,18-20,25H,11-12,14-17,21,36H2,(H,37,43)(H,38,45)/b13-6+
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n/an/a 8.12E+5n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221065
PNG
(7-(4-((4-((E)-3-(3,4,5-Trimetoxyphenylacryloyl)phe...)
Show SMILES COc1cc(\C=C\C(=O)c2ccc(NC(=O)CN3CCN(CC3)c3cc4n(cc(C(=O)NN)c(=O)c4cc3F)C3CC3)cc2)cc(OC)c1OC
Show InChI InChI=1S/C37H39FN6O7/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(45)23-5-7-24(8-6-23)40-34(46)21-42-12-14-43(15-13-42)30-19-29-26(18-28(30)38)35(47)27(37(48)41-39)20-44(29)25-9-10-25/h4-8,11,16-20,25H,9-10,12-15,21,39H2,1-3H3,(H,40,46)(H,41,48)/b11-4+
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n/an/a 9.12E+5n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221055
PNG
(7-(4-((4-((E)-3-(3,4,5-Trimetoxyphenylacryloyl)phe...)
Show SMILES COc1cc(\C=C\C(=O)c2ccc(NC(=O)CN3CCN(CC3)c3cc4n(cc(C(=O)NO)c(=O)c4cc3F)C3CC3)cc2)cc(OC)c1OC
Show InChI InChI=1S/C37H38FN5O8/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(44)23-5-7-24(8-6-23)39-34(45)21-41-12-14-42(15-13-41)30-19-29-26(18-28(30)38)35(46)27(37(47)40-48)20-43(29)25-9-10-25/h4-8,11,16-20,25,48H,9-10,12-15,21H2,1-3H3,(H,39,45)(H,40,47)/b11-4+
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n/an/a 9.49E+5n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221059
PNG
(7-(4-((4-((E)-3-(Phenylacryloyl)phenylcarbamoyl)me...)
Show SMILES CNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(cc4)C(=O)\C=C\c4ccccc4)CC3)c(F)cc2c1=O
Show InChI InChI=1S/C35H34FN5O4/c1-37-35(45)28-21-41(26-12-13-26)30-20-31(29(36)19-27(30)34(28)44)40-17-15-39(16-18-40)22-33(43)38-25-10-8-24(9-11-25)32(42)14-7-23-5-3-2-4-6-23/h2-11,14,19-21,26H,12-13,15-18,22H2,1H3,(H,37,45)(H,38,43)/b14-7+
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Article
PubMed
n/an/a 2.41E+6n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair
Urease


(Helicobacter pylori)
BDBM221057
PNG
(7-(4-Benzoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro...)
Show SMILES CNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC3)C(=O)c3ccccc3)c(F)cc2c1=O
Show InChI InChI=1S/C25H25FN4O3/c1-27-24(32)19-15-30(17-7-8-17)21-14-22(20(26)13-18(21)23(19)31)28-9-11-29(12-10-28)25(33)16-5-3-2-4-6-16/h2-6,13-15,17H,7-12H2,1H3,(H,27,32)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+6n/an/an/an/an/an/a



Minia University



Assay Description
The assay mixture, containing 50 μl (2 mg/ml) of enzyme and 100 μl of different concentration of the tested agents, was added to 850 μ...


Bioorg Chem 70: 1-11 (2017)


Article DOI: 10.1016/j.bioorg.2016.11.002
BindingDB Entry DOI: 10.7270/Q2PZ57NS
More data for this
Ligand-Target Pair