Compile Data Set for Download or QSAR
maximum 50k data

Found 186 hits with non-zero ITC data for monomer = 4   

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

GuestPNGBDBM36261(alkyldimethyl(ferrocenylmethy1)ammonium (3+))
ITC DataΔG°: -4.20kcal/mole −TΔS°: 3.70kcal/mole ΔH°: -7.91kcal/mole logk: 1.20E+3
pH: 2.6 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM50111977(1-adamantanecarboxylate (AC) | Adamantane-1-carbox...)
ITC Data−TΔS°: 0.328kcal/mole ΔH°: -3.20kcal/mole logk: 130
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36207(Bicyclo[2.2.1]heptene-1-carboxylic acid (221ene))
ITC Data−TΔS°: 2.06kcal/mole ΔH°: -5.02kcal/mole logk: 150
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36207(Bicyclo[2.2.1]heptene-1-carboxylic acid (221ene))
ITC Data−TΔS°: -0.655kcal/mole ΔH°: -2.39kcal/mole logk: 180
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36206(Bicyclo[2.2.1]heptane-1-carboxylic acid (221))
ITC Data−TΔS°: 4.02kcal/mole ΔH°: -6.93kcal/mole logk: 157
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36204(Norbornaneacetate (NBA))
ITC Data−TΔS°: 2.29kcal/mole ΔH°: -5.80kcal/mole logk: 2.00E+3
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36211(3-noradamantanecarboxylate (NAC))
ITC DataΔH°: -3.10kcal/mole logk: 195
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36211(3-noradamantanecarboxylate (NAC))
ITC Data−TΔS°: -8.47kcal/mole ΔH°: -11.9kcal/mole logk: 345
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36204(Norbornaneacetate (NBA))
ITC Data−TΔS°: -1.01kcal/mole ΔH°: -2.79kcal/mole logk: 625
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM50111977(1-adamantanecarboxylate (AC) | Adamantane-1-carbox...)
ITC Data−TΔS°: 5.25kcal/mole ΔH°: -8.79kcal/mole logk: 420
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36206(Bicyclo[2.2.1]heptane-1-carboxylic acid (221))
ITC Data−TΔS°: 1.08kcal/mole ΔH°: -3.10kcal/mole logk: 31
pH: 4.05 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36012((2,5-dimethoxyphenethyl)ammonium)
ITC DataΔG°: -1.95kcal/mole −TΔS°: 1.29kcal/mole ΔH°: -3.25kcal/mole logk: 26.9
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36014((1R,2S)-(-)-ephedrine | Ephedrine,(+) | Ephedrine,...)
ITC DataΔG°: -1.46kcal/mole −TΔS°: 1.42kcal/mole ΔH°: -2.87kcal/mole logk: 12
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36015((1S,2R)-(+)-ephedrine)
ITC DataΔG°: -1.29kcal/mole −TΔS°: 2.56kcal/mole ΔH°: -3.87kcal/mole logk: 8.91
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36017((2-methoxyphenethyl)ammonium)
ITC DataΔG°: -1.56kcal/mole −TΔS°: 2.20kcal/mole ΔH°: -3.77kcal/mole logk: 13.8
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36018((3-methoxyphenethyl)ammonium)
ITC DataΔG°: -1.68kcal/mole −TΔS°: 1.81kcal/mole ΔH°: -3.49kcal/mole logk: 17
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36031(N-methylphenethylammonium)
ITC DataΔG°: -1.56kcal/mole −TΔS°: 1.29kcal/mole ΔH°: -2.82kcal/mole logk: 13.8
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36030((4-methylphenethyl)ammonium)
ITC DataΔG°: -2.25kcal/mole −TΔS°: 1.07kcal/mole ΔH°: -3.32kcal/mole logk: 44.7
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM50067723((4-hydroxyphenethyl)ammonium | 2-(4-Hydroxy-phenyl...)
ITC DataΔG°: -1.18kcal/mole −TΔS°: 3.20kcal/mole ΔH°: -4.39kcal/mole logk: 7.41
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36029((1S,2S)-(+)-pseudoephedrine | PSEUDOEPHEDRINE)
ITC DataΔG°: -1.59kcal/mole −TΔS°: 1.72kcal/mole ΔH°: -3.27kcal/mole logk: 14.8
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36027((3-phenylpropyl)ammonium)
ITC DataΔG°: -1.82kcal/mole −TΔS°: 1.99kcal/mole ΔH°: -3.80kcal/mole logk: 21.9
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36024((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...)
ITC DataΔG°: -0.764kcal/mole −TΔS°: 5.25kcal/mole ΔH°: -5.97kcal/mole logk: 3.63
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36023(2-phenylethylamine | Phenethylamine | phenethylamm...)
ITC DataΔG°: -1.44kcal/mole −TΔS°: 1.72kcal/mole ΔH°: -3.15kcal/mole logk: 11
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36022((+/-)-octopamine | Octopamine,(+/-))
ITC DataΔG°: -1.30kcal/mole −TΔS°: 4.21kcal/mole ΔH°: -5.52kcal/mole logk: 8.91
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36019((4-methoxyphenethyl)ammonium)
ITC DataΔG°: -2.02kcal/mole −TΔS°: 1.57kcal/mole ΔH°: -3.58kcal/mole logk: 30.2
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36021((+/-)-norphenylephrine)
ITC DataΔG°: -0.884kcal/mole −TΔS°: 3.10kcal/mole ΔH°: -4.06kcal/mole logk: 4.47
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36161(D-phenylalanine)
ITC DataΔG°: -1.24kcal/mole −TΔS°: 2.35kcal/mole ΔH°: -3.58kcal/mole logk: 8
pH: 5.01 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM18073((2S)-2-amino-3-phenylpropanoic acid | CHEMBL301523...)
ITC DataΔG°: -1.24kcal/mole −TΔS°: 1.64kcal/mole ΔH°: -2.87kcal/mole logk: 8
pH: 5.01 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36152(L-phenylalanineamide)
ITC DataΔG°: -1.48kcal/mole −TΔS°: 1.92kcal/mole ΔH°: -3.42kcal/mole logk: 12
pH: 5.01 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36259((ferrocenemethyl)trimethylamine, 3+ | alkyldimethy...)
ITC DataΔG°: -3.20kcal/mole −TΔS°: 0.598kcal/mole ΔH°: -3.80kcal/mole logk: 210
pH: 5.5 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36260(alkyldimethyl(ferrocenylmethy1)ammonium (2+))
ITC DataΔG°: -4.20kcal/mole −TΔS°: 0.299kcal/mole ΔH°: -4.49kcal/mole logk: 1.20E+3
pH: 5.5 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36262(alkyldimethyl(ferrocenylmethy1)ammonium (3))
ITC DataΔG°: -3.61kcal/mole −TΔS°: -0.0996kcal/mole ΔH°: -3.51kcal/mole logk: 450
pH: 6.5 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -2.48kcal/mole −TΔS°: -0.138kcal/mole ΔH°: -2.39kcal/mole logk: 78
pH: 6.9 T: 14.90°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -2.51kcal/mole −TΔS°: 0.211kcal/mole ΔH°: -2.68kcal/mole logk: 72
pH: 6.9 T: 20.70°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -2.44kcal/mole −TΔS°: 0.640kcal/mole ΔH°: -3.06kcal/mole logk: 62
pH: 6.9 T: 24.80°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -2.41kcal/mole −TΔS°: 0.783kcal/mole ΔH°: -3.18kcal/mole logk: 58
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -2.44kcal/mole −TΔS°: 0.869kcal/mole ΔH°: -3.30kcal/mole logk: 57
pH: 6.9 T: 29.90°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -2.39kcal/mole −TΔS°: 1.25kcal/mole ΔH°: -3.68kcal/mole logk: 50
pH: 6.9 T: 35.10°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM6(CHEMBL18850 | cyclohexanone)
ITC DataΔG°: -1.84kcal/mole −TΔS°: 0.855kcal/mole ΔH°: -2.65kcal/mole logk: 22
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM7(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
ITC DataΔG°: -2.01kcal/mole −TΔS°: 0.142kcal/mole ΔH°: -2.13kcal/mole logk: 30
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM8((1R)-cyclohexane-1,2-diol | cis-1,2-cyclohexanedio...)
ITC DataΔG°: -1.65kcal/mole −TΔS°: 0.997kcal/mole ΔH°: -2.63kcal/mole logk: 16
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM8((1R)-cyclohexane-1,2-diol | cis-1,2-cyclohexanedio...)
ITC DataΔG°: -1.67kcal/mole −TΔS°: 0.926kcal/mole ΔH°: -2.63kcal/mole logk: 17
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM9(1-hexanol | 1-hexyl alcohol | hexan-1-ol | n-hexan...)
ITC DataΔG°: -3.99kcal/mole −TΔS°: 0.211kcal/mole ΔH°: -4.20kcal/mole logk: 917
pH: 6.9 T: 21.20°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM9(1-hexanol | 1-hexyl alcohol | hexan-1-ol | n-hexan...)
ITC DataΔG°: -4.01kcal/mole −TΔS°: 0.427kcal/mole ΔH°: -4.42kcal/mole logk: 871
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM9(1-hexanol | 1-hexyl alcohol | hexan-1-ol | n-hexan...)
ITC DataΔG°: -3.94kcal/mole −TΔS°: 1.01kcal/mole ΔH°: -4.97kcal/mole logk: 694
pH: 6.9 T: 30.10°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM9(1-hexanol | 1-hexyl alcohol | hexan-1-ol | n-hexan...)
ITC DataΔG°: -3.89kcal/mole −TΔS°: 1.77kcal/mole ΔH°: -5.68kcal/mole logk: 583
pH: 6.9 T: 35.20°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM10(CHEMBL12193 | delta-valerolactam | piperidin-2-one)
ITC DataΔG°: -0.955kcal/mole −TΔS°: 1.92kcal/mole ΔH°: -2.87kcal/mole logk: 5
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36020(4-O-methyldopamine)
ITC DataΔG°: -0.979kcal/mole −TΔS°: 1.42kcal/mole ΔH°: -2.39kcal/mole logk: 5.25
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36021((+/-)-norphenylephrine)
ITC DataΔG°: -1.15kcal/mole −TΔS°: 2.63kcal/mole ΔH°: -3.82kcal/mole logk: 7.08
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
University of Miami

GuestPNGBDBM36022((+/-)-octopamine | Octopamine,(+/-))
ITC DataΔG°: -1.49kcal/mole −TΔS°: 5.21kcal/mole ΔH°: -6.71kcal/mole logk: 12
pH: 6.9 T: 24.85°C 
In DepthDetails
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  • Change energy unit to:  kJ/mol