BDBM4 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol::alpha-cyclodextrin

SMILES [H]C12OC(CO)C([H])(OC3([H])OC(CO)C([H])(OC4([H])OC(CO)C([H])(OC5([H])OC(CO)C([H])(OC6([H])OC(CO)C([H])(OC7([H])OC(CO)C([H])(O1)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O

InChI Key InChIKey=HFHDHCJBZVLPGP-UHFFFAOYSA-N

Data  186 ITC

PDB links: 5 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- ITC Data from BindingDB

Found 186 hits for monomerid = 4   

HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

GuestPNGBDBM36023(2-phenylethylamine | Phenethylamine | phenethylamm...)
ITC DataΔG°: -1.53kcal/mole −TΔS°: 1.65kcal/mole ΔH°: -3.18kcal/mole logk: 13.2
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

GuestPNGBDBM36024((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...)
ITC DataΔG°: -0.836kcal/mole −TΔS°: 7.19kcal/mole ΔH°: -8.12kcal/mole logk: 4.07
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

GuestPNGBDBM36025(phenyl-beta-d-glucopyranoside)
ITC DataΔG°: -1.34kcal/mole −TΔS°: 3.82kcal/mole ΔH°: -5.02kcal/mole logk: 9.55
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM7886(1-PIM | 1-phenyl-1H-imidazole | 1-phenylimidazole ...)
ITC DataΔG°: -2.15kcal/mole −TΔS°: 2.63kcal/mole ΔH°: -4.78kcal/mole logk: 37.2
pH: 10.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36026(3-phenylpropionate | 3-phenylpropionic acid)
ITC DataΔG°: -2.04kcal/mole −TΔS°: 1.65kcal/mole ΔH°: -3.70kcal/mole logk: 32
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36027((3-phenylpropyl)ammonium)
ITC DataΔG°: -1.87kcal/mole −TΔS°: 2.13kcal/mole ΔH°: -4.01kcal/mole logk: 23.4
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

GuestPNGBDBM36028((1R,2R)-(-)-pseudoephedrine)
ITC DataΔG°: -1.73kcal/mole −TΔS°: 2.51kcal/mole ΔH°: -4.25kcal/mole logk: 18.6
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36029((1S,2S)-(+)-pseudoephedrine | PSEUDOEPHEDRINE)
ITC DataΔG°: -1.77kcal/mole −TΔS°: 2.63kcal/mole ΔH°: -4.39kcal/mole logk: 20
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

GuestPNGBDBM50067723((4-hydroxyphenethyl)ammonium | 2-(4-Hydroxy-phenyl...)
ITC DataΔG°: -1.33kcal/mole −TΔS°: 3.84kcal/mole ΔH°: -5.14kcal/mole logk: 9.33
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

GuestPNGBDBM36030((4-methylphenethyl)ammonium)
ITC DataΔG°: -2.43kcal/mole −TΔS°: 1.50kcal/mole ΔH°: -3.94kcal/mole logk: 60.3
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

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...)
National Institute Of Standards And Technology

GuestPNGBDBM36031(N-methylphenethylammonium)
ITC DataΔG°: -1.55kcal/mole −TΔS°: 1.99kcal/mole ΔH°: -3.53kcal/mole logk: 13.5
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36152(L-phenylalanineamide)
ITC DataΔG°: -1.72kcal/mole −TΔS°: 2.63kcal/mole ΔH°: -4.35kcal/mole logk: 18.6
pH: 10.02 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.59kcal/mole −TΔS°: 0.0214kcal/mole ΔH°: -2.60kcal/mole logk: 79.5
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.62kcal/mole −TΔS°: -0.0641kcal/mole ΔH°: -2.56kcal/mole logk: 83.8
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.54kcal/mole −TΔS°: 0.0427kcal/mole ΔH°: -2.58kcal/mole logk: 73
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.59kcal/mole −TΔS°: -0.150kcal/mole ΔH°: -2.44kcal/mole logk: 79
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36118(3-ethoxypropylamine)
ITC DataΔG°: -1.19kcal/mole −TΔS°: 1.92kcal/mole ΔH°: -3.10kcal/mole logk: 8
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36119(Cbz-D-Glu | Z-D-Glu)
ITC DataΔG°: -1.60kcal/mole −TΔS°: 2.86kcal/mole ΔH°: -4.54kcal/mole logk: 15
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36120(Cbz-L-Glu | Z-L-Glu)
ITC DataΔG°: -1.53kcal/mole −TΔS°: 3.58kcal/mole ΔH°: -5.02kcal/mole logk: 14
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM50043820((R)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic a...)
ITC DataΔG°: -1.29kcal/mole −TΔS°: 2.63kcal/mole ΔH°: -3.82kcal/mole logk: 9
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM50043802((S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic a...)
ITC DataΔG°: -1.15kcal/mole −TΔS°: 4.54kcal/mole ΔH°: -5.73kcal/mole logk: 7
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
National Institute Of Standards And Technology

GuestPNGBDBM36121(Z-D-Glu-L-Tyr)
ITC DataΔG°: -1.67kcal/mole −TΔS°: 2.86kcal/mole ΔH°: -4.54kcal/mole logk: 17
pH: 6.9 T: 25.00°C