Compile Data Set for Download or QSAR

Found 66 hits with all data for this entryid   

HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM23432(octanoate | octanoate, 1 | octanoic acid | octanoi...)
ITC DataΔG°: -19.5kJ/mole −TΔS°: 0.507kJ/mole ΔH°: -20kJ/mole logk: 2.61E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM23432(octanoate | octanoate, 1 | octanoic acid | octanoi...)
ITC DataΔG°: -19.3kJ/mole −TΔS°: 0.209kJ/mole ΔH°: -19.5kJ/mole logk: 2.44E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM23432(octanoate | octanoate, 1 | octanoic acid | octanoi...)
ITC DataΔG°: -19.3kJ/mole −TΔS°: 1.19kJ/mole ΔH°: -20.5kJ/mole logk: 2.45E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36178(cycloheptanol)
ITC DataΔG°: -19.2kJ/mole −TΔS°: -7.45kJ/mole ΔH°: -11.8kJ/mole logk: 2.32E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36178(cycloheptanol)
ITC DataΔG°: -19.1kJ/mole −TΔS°: -6.71kJ/mole ΔH°: -12.4kJ/mole logk: 2.20E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM23432(octanoate | octanoate, 1 | octanoic acid | octanoi...)
ITC DataΔG°: -19.0kJ/mole −TΔS°: 1.31kJ/mole ΔH°: -20.3kJ/mole logk: 2.14E+3
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM9(1-hexanol | 1-hexyl alcohol | hexan-1-ol | n-hexan...)
ITC DataΔG°: -16.9kJ/mole −TΔS°: 0.596kJ/mole ΔH°: -17.4kJ/mole logk: 895
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM9(1-hexanol | 1-hexyl alcohol | hexan-1-ol | n-hexan...)
ITC DataΔG°: -16.7kJ/mole −TΔS°: 0.805kJ/mole ΔH°: -17.5kJ/mole logk: 840
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -16.4kJ/mole −TΔS°: -10.4kJ/mole ΔH°: -5.98kJ/mole logk: 746
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36083((R)-hexahydromandelic acid)
ITC DataΔG°: -16.3kJ/mole −TΔS°: -10.8kJ/mole ΔH°: -5.56kJ/mole logk: 721
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -16.2kJ/mole −TΔS°: -9.90kJ/mole ΔH°: -6.30kJ/mole logk: 701
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -16.2kJ/mole −TΔS°: -10.6kJ/mole ΔH°: -5.58kJ/mole logk: 690
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36083((R)-hexahydromandelic acid)
ITC DataΔG°: -16.1kJ/mole −TΔS°: -10.4kJ/mole ΔH°: -5.61kJ/mole logk: 648
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36067((R)-10-camphorsulfonic acid)
ITC DataΔG°: -16.0kJ/mole −TΔS°: 5.61kJ/mole ΔH°: -21.6kJ/mole logk: 633
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -15.9kJ/mole −TΔS°: -9.78kJ/mole ΔH°: -6.18kJ/mole logk: 624
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36067((R)-10-camphorsulfonic acid)
ITC DataΔG°: -15.7kJ/mole −TΔS°: 5.07kJ/mole ΔH°: -20.7kJ/mole logk: 564
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36116(4-phenylbutylamine)
ITC DataΔG°: -15.3kJ/mole −TΔS°: -3.97kJ/mole ΔH°: -11.3kJ/mole logk: 474
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36140(1-hexylamine | hexylamine | n-Hexylamine)
ITC DataΔG°: -15.0kJ/mole −TΔS°: 1.79kJ/mole ΔH°: -16.8kJ/mole logk: 421
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36116(4-phenylbutylamine)
ITC DataΔG°: -14.9kJ/mole −TΔS°: -4.50kJ/mole ΔH°: -10.4kJ/mole logk: 405
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36140(1-hexylamine | hexylamine | n-Hexylamine)
ITC DataΔG°: -14.8kJ/mole −TΔS°: 2.71kJ/mole ΔH°: -17.5kJ/mole logk: 389
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36143(3-(4-Hydroxyphenyl)propionate | 3-(4-hydroxyphenyl...)
ITC DataΔG°: -14.6kJ/mole −TΔS°: 0.447kJ/mole ΔH°: -15.1kJ/mole logk: 363
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36073((R)-1-cyclohexylethylamine)
ITC DataΔG°: -14.5kJ/mole −TΔS°: -6.95kJ/mole ΔH°: -7.52kJ/mole logk: 341
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.4kJ/mole −TΔS°: -1.28kJ/mole ΔH°: -13.2kJ/mole logk: 339
pH: 6.9 T: 25.00°C 
HostPNGBDBM36127(6-Amino-6-deoxy-beta-cyclodextrin (am-beta-CD) | 6...)
Japan Science and Technology Agency

ITC DataΔG°: -14.4kJ/mole −TΔS°: -4.20kJ/mole ΔH°: -10.2kJ/mole logk: 337
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36073((R)-1-cyclohexylethylamine)
ITC DataΔG°: -14.4kJ/mole −TΔS°: -6.53kJ/mole ΔH°: -7.85kJ/mole logk: 329
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.2kJ/mole −TΔS°: -1.04kJ/mole ΔH°: -13.1kJ/mole logk: 306
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM22603(1-pentanol | Pentan-1-ol | n-pentanol | pentanol)
ITC DataΔG°: -14.2kJ/mole −TΔS°: 0.209kJ/mole ΔH°: -14.4kJ/mole logk: 302
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: 0.209kJ/mole ΔH°: -14.3kJ/mole logk: 300
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

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...)
Japan Science and Technology Agency

GuestPNGBDBM36174(hexanoate | hexanoic acid | hexanoic acid-d11 | he...)
ITC DataΔG°: -14.1kJ/mole −TΔS°: -0.507kJ/mole ΔH°: -13.5kJ/mole logk: 289
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM22603(1-pentanol | Pentan-1-ol | n-pentanol | pentanol)
ITC DataΔG°: -14.0kJ/mole −TΔS°: 0.686kJ/mole ΔH°: -14.7kJ/mole logk: 287
pH: 6.9 T: 25.00°C 
HostPNGBDBM36127(6-Amino-6-deoxy-beta-cyclodextrin (am-beta-CD) | 6...)
Japan Science and Technology Agency

ITC DataΔG°: -14.0kJ/mole −TΔS°: -3.70kJ/mole ΔH°: -10.3kJ/mole logk: 285
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36115(1-methyl-3-phenylpropylamine)
ITC DataΔG°: -13.3kJ/mole −TΔS°: -3.79kJ/mole ΔH°: -9.51kJ/mole logk: 215
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36061((R)-camphanic acid)
ITC DataΔG°: -13.2kJ/mole −TΔS°: 5.31kJ/mole ΔH°: -18.5kJ/mole logk: 204
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36115(1-methyl-3-phenylpropylamine)
ITC DataΔG°: -13.0kJ/mole −TΔS°: -4.35kJ/mole ΔH°: -8.64kJ/mole logk: 188
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36176(cyclopentanol)
ITC DataΔG°: -12.9kJ/mole −TΔS°: -9.06kJ/mole ΔH°: -3.89kJ/mole logk: 186
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36026(3-phenylpropionate | 3-phenylpropionic acid)
ITC DataΔG°: -12.9kJ/mole −TΔS°: -5.43kJ/mole ΔH°: -7.48kJ/mole logk: 183
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36061((R)-camphanic acid)
ITC DataΔG°: -12.8kJ/mole −TΔS°: 5.07kJ/mole ΔH°: -17.8kJ/mole logk: 178
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36176(cyclopentanol)
ITC DataΔG°: -12.8kJ/mole −TΔS°: -8.20kJ/mole ΔH°: -4.60kJ/mole logk: 175
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36026(3-phenylpropionate | 3-phenylpropionic acid)
ITC DataΔG°: -12.6kJ/mole −TΔS°: -5.69kJ/mole ΔH°: -6.90kJ/mole logk: 162
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36038(N-acetyl-L-tyrosine)
ITC DataΔG°: -12.5kJ/mole −TΔS°: 6.50kJ/mole ΔH°: -19kJ/mole logk: 156
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36038(N-acetyl-L-tyrosine)
ITC DataΔG°: -12.1kJ/mole −TΔS°: 5.07kJ/mole ΔH°: -17.1kJ/mole logk: 130
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

ITC DataΔG°: -11.6kJ/mole −TΔS°: -2.42kJ/mole ΔH°: -9.20kJ/mole logk: 109
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36144(3-(2-Hydroxyphenyl)propionate | 3-(2-hydroxyphenyl...)
ITC DataΔG°: -11.5kJ/mole −TΔS°: 4.50kJ/mole ΔH°: -16kJ/mole logk: 102
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

ITC DataΔG°: -11.3kJ/mole −TΔS°: -2.59kJ/mole ΔH°: -8.70kJ/mole logk: 95
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -11.0kJ/mole −TΔS°: -0.268kJ/mole ΔH°: -10.7kJ/mole logk: 83.8
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM50067723((4-hydroxyphenethyl)ammonium | 2-(4-Hydroxy-phenyl...)
ITC DataΔG°: -10.9kJ/mole −TΔS°: 3.97kJ/mole ΔH°: -14.9kJ/mole logk: 82.1
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36144(3-(2-Hydroxyphenyl)propionate | 3-(2-hydroxyphenyl...)
ITC DataΔG°: -10.9kJ/mole −TΔS°: 4.29kJ/mole ΔH°: -15.2kJ/mole logk: 81
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Japan Science and Technology Agency

GuestPNGBDBM36034(N-acetyl-L-phenylalanine | N-acetyl-L-phenylalanin...)
ITC DataΔG°: -10.9kJ/mole −TΔS°: -2.06kJ/mole ΔH°: -8.80kJ/mole logk: 80
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -10.8kJ/mole −TΔS°: 0.0894kJ/mole ΔH°: -10.9kJ/mole logk: 79.5
pH: 6.9 T: 25.00°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