Compile Data Set for Download or QSAR

Found 55 hits with all data for this entryid   

HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36142(1-octylamine | n-Octylamine)
ITC DataΔG°: -19.2kJ/mole −TΔS°: -1.70kJ/mole ΔH°: -17.5kJ/mole logk: 3.06E+3
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36142(1-octylamine | n-Octylamine)
ITC DataΔG°: -19.2kJ/mole −TΔS°: 2.86kJ/mole ΔH°: -22.1kJ/mole logk: 2.33E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36142(1-octylamine | n-Octylamine)
ITC DataΔG°: -18.9kJ/mole −TΔS°: 8.26kJ/mole ΔH°: -27.1kJ/mole logk: 1.57E+3
pH: 6.9 T: 35.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36142(1-octylamine | n-Octylamine)
ITC DataΔG°: -18.7kJ/mole −TΔS°: 12.4kJ/mole ΔH°: -31.1kJ/mole logk: 1.16E+3
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36145(cis-4-Methylcyclohexanol)
ITC DataΔG°: -18.5kJ/mole −TΔS°: -1.72kJ/mole ΔH°: -16.8kJ/mole logk: 1.08E+3
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36145(cis-4-Methylcyclohexanol)
ITC DataΔG°: -18.5kJ/mole −TΔS°: -5.42kJ/mole ΔH°: -13.1kJ/mole logk: 1.33E+3
pH: 6.9 T: 35.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36145(cis-4-Methylcyclohexanol)
ITC DataΔG°: -18.1kJ/mole −TΔS°: -8.50kJ/mole ΔH°: -9.63kJ/mole logk: 1.47E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36145(cis-4-Methylcyclohexanol)
ITC DataΔG°: -17.8kJ/mole −TΔS°: -12.2kJ/mole ΔH°: -5.61kJ/mole logk: 1.71E+3
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36141(1-heptylamine | n-Heptylamine)
ITC DataΔG°: -17.3kJ/mole −TΔS°: -1.81kJ/mole ΔH°: -15.5kJ/mole logk: 1.37E+3
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36141(1-heptylamine | n-Heptylamine)
ITC DataΔG°: -17.3kJ/mole −TΔS°: 2.62kJ/mole ΔH°: -19.9kJ/mole logk: 1.07E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36141(1-heptylamine | n-Heptylamine)
ITC DataΔG°: -17.1kJ/mole −TΔS°: 6.59kJ/mole ΔH°: -23.7kJ/mole logk: 790
pH: 6.9 T: 35.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36141(1-heptylamine | n-Heptylamine)
ITC DataΔG°: -16.9kJ/mole −TΔS°: 10.4kJ/mole ΔH°: -27.3kJ/mole logk: 592
pH: 6.9 T: 45.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -16.6kJ/mole −TΔS°: -2.65kJ/mole ΔH°: -14.0kJ/mole logk: 1.04E+3
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -16.6kJ/mole −TΔS°: 4.25kJ/mole ΔH°: -20.9kJ/mole logk: 657
pH: 6.9 T: 35.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -16.6kJ/mole −TΔS°: 1.13kJ/mole ΔH°: -17.7kJ/mole logk: 815
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -16.5kJ/mole −TΔS°: -3.60kJ/mole ΔH°: -13.0kJ/mole logk: 515
pH: 6.9 T: 45.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -16.5kJ/mole −TΔS°: 8.27kJ/mole ΔH°: -24.7kJ/mole logk: 502
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -16.4kJ/mole −TΔS°: -6.59kJ/mole ΔH°: -9.80kJ/mole logk: 593
pH: 6.9 T: 35.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -16.2kJ/mole −TΔS°: -9.75kJ/mole ΔH°: -6.49kJ/mole logk: 689
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -16.1kJ/mole −TΔS°: -13.3kJ/mole ΔH°: -2.85kJ/mole logk: 844
pH: 6.9 T: 14.50°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36098((R)-3-phenylbutyric acid | 3-Phenylbutyrate)
ITC DataΔG°: -15.3kJ/mole −TΔS°: -0.414kJ/mole ΔH°: -14.9kJ/mole logk: 323
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36098((R)-3-phenylbutyric acid | 3-Phenylbutyrate)
ITC DataΔG°: -15.1kJ/mole −TΔS°: -3.24kJ/mole ΔH°: -12.0kJ/mole logk: 364
pH: 6.9 T: 35.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36098((R)-3-phenylbutyric acid | 3-Phenylbutyrate)
ITC DataΔG°: -14.8kJ/mole −TΔS°: -5.61kJ/mole ΔH°: -9.17kJ/mole logk: 387
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36140(1-hexylamine | hexylamine | n-Hexylamine)
ITC DataΔG°: -14.8kJ/mole −TΔS°: -0.834kJ/mole ΔH°: -13.9kJ/mole logk: 484
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36140(1-hexylamine | hexylamine | n-Hexylamine)
ITC DataΔG°: -14.7kJ/mole −TΔS°: 2.86kJ/mole ΔH°: -17.6kJ/mole logk: 383
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36140(1-hexylamine | hexylamine | n-Hexylamine)
ITC DataΔG°: -14.7kJ/mole −TΔS°: 6.32kJ/mole ΔH°: -20.9kJ/mole logk: 301
pH: 6.9 T: 35.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36140(1-hexylamine | hexylamine | n-Hexylamine)
ITC DataΔG°: -14.4kJ/mole −TΔS°: 9.58kJ/mole ΔH°: -23.9kJ/mole logk: 227
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36098((R)-3-phenylbutyric acid | 3-Phenylbutyrate)
ITC DataΔG°: -14.3kJ/mole −TΔS°: -8.20kJ/mole ΔH°: -6.11kJ/mole logk: 395
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.2kJ/mole −TΔS°: 2.96kJ/mole ΔH°: -17.0kJ/mole logk: 249
pH: 6.9 T: 35.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36143(3-(4-Hydroxyphenyl)propionate | 3-(4-hydroxyphenyl...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: 0.119kJ/mole ΔH°: -14.2kJ/mole logk: 297
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: 0.388kJ/mole ΔH°: -14.5kJ/mole logk: 291
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: 6.39kJ/mole ΔH°: -20.5kJ/mole logk: 204
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36143(3-(4-Hydroxyphenyl)propionate | 3-(4-hydroxyphenyl...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: 4.14kJ/mole ΔH°: -18.2kJ/mole logk: 202
pH: 6.9 T: 45.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: -3.14kJ/mole ΔH°: -11.0kJ/mole logk: 358
pH: 6.9 T: 14.50°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36143(3-(4-Hydroxyphenyl)propionate | 3-(4-hydroxyphenyl...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: 2.31kJ/mole ΔH°: -16.5kJ/mole logk: 243
pH: 6.9 T: 35.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36143(3-(4-Hydroxyphenyl)propionate | 3-(4-hydroxyphenyl...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: -1.44kJ/mole ΔH°: -12.6kJ/mole logk: 355
pH: 6.9 T: 14.50°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36026(3-phenylpropionate | 3-phenylpropionic acid)
ITC DataΔG°: -13.0kJ/mole −TΔS°: -0.541kJ/mole ΔH°: -12.5kJ/mole logk: 137
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36026(3-phenylpropionate | 3-phenylpropionic acid)
ITC DataΔG°: -12.7kJ/mole −TΔS°: -2.83kJ/mole ΔH°: -9.88kJ/mole logk: 144
pH: 6.9 T: 35.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36026(3-phenylpropionate | 3-phenylpropionic acid)
ITC DataΔG°: -12.4kJ/mole −TΔS°: -5.13kJ/mole ΔH°: -7.33kJ/mole logk: 149
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36026(3-phenylpropionate | 3-phenylpropionic acid)
ITC DataΔG°: -11.7kJ/mole −TΔS°: -6.87kJ/mole ΔH°: -4.77kJ/mole logk: 132
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36139(1-pentylamine | n-Pentylamine)
ITC DataΔG°: -11.3kJ/mole −TΔS°: 4.78kJ/mole ΔH°: -16.0kJ/mole logk: 82
pH: 6.9 T: 35.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36139(1-pentylamine | n-Pentylamine)
ITC DataΔG°: -11.3kJ/mole −TΔS°: -0.489kJ/mole ΔH°: -10.8kJ/mole logk: 111
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36139(1-pentylamine | n-Pentylamine)
ITC DataΔG°: -11.3kJ/mole −TΔS°: 2.39kJ/mole ΔH°: -13.6kJ/mole logk: 93
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36144(3-(2-Hydroxyphenyl)propionate | 3-(2-hydroxyphenyl...)
ITC DataΔG°: -10.9kJ/mole −TΔS°: 4.23kJ/mole ΔH°: -15.2kJ/mole logk: 81
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
NIH

GuestPNGBDBM36139(1-pentylamine | n-Pentylamine)
ITC DataΔG°: -10.9kJ/mole −TΔS°: 8.40kJ/mole ΔH°: -19.2kJ/mole logk: 60
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36144(3-(2-Hydroxyphenyl)propionate | 3-(2-hydroxyphenyl...)
ITC DataΔG°: -10.8kJ/mole −TΔS°: 2.76kJ/mole ΔH°: -13.6kJ/mole logk: 93
pH: 6.9 T: 14.50°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36144(3-(2-Hydroxyphenyl)propionate | 3-(2-hydroxyphenyl...)
ITC DataΔG°: -10.8kJ/mole −TΔS°: 6.84kJ/mole ΔH°: -17.6kJ/mole logk: 67
pH: 6.9 T: 35.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM36144(3-(2-Hydroxyphenyl)propionate | 3-(2-hydroxyphenyl...)
ITC DataΔG°: -10.8kJ/mole −TΔS°: 8.27kJ/mole ΔH°: -19.0kJ/mole logk: 58
pH: 6.9 T: 45.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM50067723((4-hydroxyphenethyl)ammonium | 2-(4-Hydroxy-phenyl...)
ITC DataΔG°: -10.6kJ/mole −TΔS°: 3.37kJ/mole ΔH°: -13.9kJ/mole logk: 70
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
NIH

GuestPNGBDBM50067723((4-hydroxyphenethyl)ammonium | 2-(4-Hydroxy-phenyl...)
ITC DataΔG°: -10.6kJ/mole −TΔS°: 1.81kJ/mole ΔH°: -12.3kJ/mole logk: 83
pH: 6.9 T: 14.50°C 
  • Reorder this table by ΔH°
  • Reorder this table by ΔS°
  • Reorder this table by pH
  • Reorder this table by T
  • Change energy unit to:  kcal/mol