BDBM11 beta-cyclodextrin::betadex

SMILES [H][C@]1(CO)O[C@]2([H])O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O[C@]6([H])[C@@]([H])(CO)O[C@]([H])(O[C@]7([H])[C@@]([H])(CO)O[C@]([H])(O[C@]8([H])[C@@]([H])(CO)O[C@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]8([H])O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O

InChI Key InChIKey=WHGYBXFWUBPSRW-FOUAGVGXSA-N

Data  1 IC50  2 Kd  332 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 -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 11   

TargetBreakpoint cluster region protein/Tyrosine-protein kinase ABL1(Homo sapiens (Human))
Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM11(beta-cyclodextrin | betadex)
Affinity DataIC50:  309nMAssay Description:Inhibition of Bcr/Abl by FRET-based Z-lyte assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTyrosine-protein kinase ABL2(Homo sapiens (Human))
Oxford University

Curated by ChEMBL
LigandPNGBDBM11(beta-cyclodextrin | betadex)
Affinity DataKd:  500nMAssay Description:Binding affinity to human remote site of N-terminal hexahistidine-tagged ABL2 expressed in Trichoplusia ni infected Sf9 cells by isothermal titration...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTyrosine-protein kinase ABL2(Homo sapiens (Human))
Oxford University

Curated by ChEMBL
LigandPNGBDBM11(beta-cyclodextrin | betadex)
Affinity DataKd:  6nMAssay Description:Binding affinity to human active site of N-terminal hexahistidine-tagged ABL2 expressed in Trichoplusia ni infected Sf9 cells by isothermal titration...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 332 hits for monomerid = 11   

HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.87kcal/mole −TΔS°: -2.66kcal/mole ΔH°: -1.17kcal/mole logk: 771
pH: 6.9 T: 20.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.87kcal/mole −TΔS°: -2.28kcal/mole ΔH°: -1.60kcal/mole logk: 718
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.89kcal/mole −TΔS°: -2.35kcal/mole ΔH°: -1.58kcal/mole logk: 704
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.92kcal/mole −TΔS°: -2.35kcal/mole ΔH°: -1.55kcal/mole logk: 732
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.87kcal/mole −TΔS°: -2.28kcal/mole ΔH°: -1.60kcal/mole logk: 688
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.89kcal/mole −TΔS°: -2.35kcal/mole ΔH°: -1.58kcal/mole logk: 704
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.94kcal/mole −TΔS°: -2.03kcal/mole ΔH°: -1.96kcal/mole logk: 687
pH: 6.9 T: 30.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM5(cyclohexanol | cyclohexanol-d12)
ITC DataΔG°: -3.92kcal/mole −TΔS°: -1.62kcal/mole ΔH°: -2.36kcal/mole logk: 608
pH: 6.9 T: 35.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM6(CHEMBL18850 | cyclohexanone)
ITC DataΔG°: -3.70kcal/mole −TΔS°: -0.926kcal/mole ΔH°: -2.79kcal/mole logk: 510
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM7(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
ITC DataΔG°: -3.75kcal/mole −TΔS°: -0.498kcal/mole ΔH°: -3.27kcal/mole logk: 552
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM8((1R)-cyclohexane-1,2-diol | cis-1,2-cyclohexanedio...)
ITC DataΔG°: -3.32kcal/mole −TΔS°: -0.997kcal/mole ΔH°: -2.34kcal/mole logk: 267
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM8((1R)-cyclohexane-1,2-diol | cis-1,2-cyclohexanedio...)
ITC DataΔG°: -2.72kcal/mole −TΔS°: -1.71kcal/mole ΔH°: -1.05kcal/mole logk: 100
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM10(CHEMBL12193 | delta-valerolactam | piperidin-2-one)
ITC DataΔG°: -1.91kcal/mole −TΔS°: -0.997kcal/mole ΔH°: -0.884kcal/mole logk: 25
pH: 6.9 T: 25.00°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36015((1S,2R)-(+)-ephedrine)
ITC DataΔG°: -2.53kcal/mole −TΔS°: -0.456kcal/mole ΔH°: -2.08kcal/mole logk: 70.8
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36015((1S,2R)-(+)-ephedrine)
ITC DataΔG°: -2.38kcal/mole −TΔS°: -0.285kcal/mole ΔH°: -2.10kcal/mole logk: 55
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM50067723((4-hydroxyphenethyl)ammonium | 2-(4-Hydroxy-phenyl...)
ITC DataΔG°: -2.53kcal/mole −TΔS°: 0.762kcal/mole ΔH°: -3.30kcal/mole logk: 71.3
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM50067723((4-hydroxyphenethyl)ammonium | 2-(4-Hydroxy-phenyl...)
ITC DataΔG°: -2.45kcal/mole −TΔS°: 0.833kcal/mole ΔH°: -3.29kcal/mole logk: 63.0
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36017((2-methoxyphenethyl)ammonium)
ITC DataΔG°: -1.23kcal/mole −TΔS°: 1.99kcal/mole ΔH°: -3.22kcal/mole logk: 7.90
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36032([2-(4-aminophenyl)ethyl]ammonium)
ITC DataΔG°: -2.04kcal/mole −TΔS°: 0.0498kcal/mole ΔH°: -2.08kcal/mole logk: 32
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36009(L-alpha-o-benzylglycerol)
ITC DataΔG°: -2.87kcal/mole −TΔS°: -0.669kcal/mole ΔH°: -2.20kcal/mole logk: 129
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM7887(1-Benzylimidazole (BI) | 1-benzyl-1H-imidazole | 1...)
ITC DataΔG°: -3.56kcal/mole −TΔS°: 0.242kcal/mole ΔH°: -3.80kcal/mole logk: 407
pH: 10.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36011(4-benzylpiperidine)
ITC DataΔG°: -4.50kcal/mole −TΔS°: -1.22kcal/mole ΔH°: -3.30kcal/mole logk: 2.00E+3
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM50049797((3,4-dihydroxyphenethyl)ammonium | DOPAMINE)
ITC DataΔG°: -2.05kcal/mole −TΔS°: 1.89kcal/mole ΔH°: -3.95kcal/mole logk: 32
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM50049797((3,4-dihydroxyphenethyl)ammonium | DOPAMINE)
ITC DataΔG°: -2.02kcal/mole −TΔS°: 2.34kcal/mole ΔH°: -4.37kcal/mole logk: 30.2
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36012((2,5-dimethoxyphenethyl)ammonium)
ITC DataΔG°: -2.17kcal/mole −TΔS°: 0.0712kcal/mole ΔH°: -2.24kcal/mole logk: 38.9
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36012((2,5-dimethoxyphenethyl)ammonium)
ITC DataΔG°: -2.14kcal/mole −TΔS°: 0.313kcal/mole ΔH°: -2.44kcal/mole logk: 37.2
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36013((3,4-dimethoxyphenethyl)ammonium)
ITC DataΔG°: -1.56kcal/mole −TΔS°: -1.07kcal/mole ΔH°: -0.478kcal/mole logk: 13.8
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36014((1R,2S)-(-)-ephedrine | Ephedrine,(+) | Ephedrine,...)
ITC DataΔG°: -2.59kcal/mole −TΔS°: -0.263kcal/mole ΔH°: -2.32kcal/mole logk: 79
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36014((1R,2S)-(-)-ephedrine | Ephedrine,(+) | Ephedrine,...)
ITC DataΔG°: -2.42kcal/mole −TΔS°: -0.192kcal/mole ΔH°: -2.22kcal/mole logk: 58.9
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36018((3-methoxyphenethyl)ammonium)
ITC DataΔG°: -2.57kcal/mole −TΔS°: 0.242kcal/mole ΔH°: -2.79kcal/mole logk: 75.9
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36018((3-methoxyphenethyl)ammonium)
ITC DataΔG°: -2.48kcal/mole −TΔS°: 0.690kcal/mole ΔH°: -3.18kcal/mole logk: 66.1
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36019((4-methoxyphenethyl)ammonium)
ITC DataΔG°: -2.68kcal/mole −TΔS°: -0.762kcal/mole ΔH°: -1.93kcal/mole logk: 93.3
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36019((4-methoxyphenethyl)ammonium)
ITC DataΔG°: -2.57kcal/mole −TΔS°: -0.619kcal/mole ΔH°: -1.96kcal/mole logk: 77.6
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM50091035(2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-me...)
ITC DataΔG°: -1.41kcal/mole −TΔS°: -0.0712kcal/mole ΔH°: -1.36kcal/mole logk: 11
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM50091035(2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-me...)
ITC DataΔG°: -0.860kcal/mole −TΔS°: 2.34kcal/mole ΔH°: -3.20kcal/mole logk: 4.27
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36020(4-O-methyldopamine)
ITC DataΔG°: -2.56kcal/mole −TΔS°: 0.762kcal/mole ΔH°: -3.20kcal/mole logk: 60.4
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36020(4-O-methyldopamine)
ITC DataΔG°: -2.34kcal/mole −TΔS°: 1.32kcal/mole ΔH°: -3.65kcal/mole logk: 51.3
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36030((4-methylphenethyl)ammonium)
ITC DataΔG°: -2.65kcal/mole −TΔS°: -1.02kcal/mole ΔH°: -1.63kcal/mole logk: 89.1
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36030((4-methylphenethyl)ammonium)
ITC DataΔG°: -2.56kcal/mole −TΔS°: -0.833kcal/mole ΔH°: -1.73kcal/mole logk: 74.1
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36031(N-methylphenethylammonium)
ITC DataΔG°: -1.98kcal/mole −TΔS°: -0.477kcal/mole ΔH°: -1.50kcal/mole logk: 28.2
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36031(N-methylphenethylammonium)
ITC DataΔG°: -1.81kcal/mole −TΔS°: -0.0712kcal/mole ΔH°: -1.74kcal/mole logk: 21.4
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36021((+/-)-norphenylephrine)
ITC DataΔG°: -2.16kcal/mole −TΔS°: 2.17kcal/mole ΔH°: -4.35kcal/mole logk: 38.9
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36021((+/-)-norphenylephrine)
ITC DataΔG°: -2.07kcal/mole −TΔS°: 2.87kcal/mole ΔH°: -4.94kcal/mole logk: 32.4
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36022((+/-)-octopamine | Octopamine,(+/-))
ITC DataΔG°: -2.35kcal/mole −TΔS°: 0.911kcal/mole ΔH°: -3.27kcal/mole logk: 52.5
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36022((+/-)-octopamine | Octopamine,(+/-))
ITC DataΔG°: -2.25kcal/mole −TΔS°: 1.55kcal/mole ΔH°: -3.79kcal/mole logk: 44.7
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36023(2-phenylethylamine | Phenethylamine | phenethylamm...)
ITC DataΔG°: -1.89kcal/mole −TΔS°: -0.356kcal/mole ΔH°: -1.53kcal/mole logk: 24
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36023(2-phenylethylamine | Phenethylamine | phenethylamm...)
ITC DataΔG°: -1.77kcal/mole −TΔS°: -0.142kcal/mole ΔH°: -1.65kcal/mole logk: 20
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36024((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...)
ITC DataΔG°: -2.27kcal/mole −TΔS°: 2.36kcal/mole ΔH°: -4.64kcal/mole logk: 46.6
pH: 6.9 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM36024((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...)
ITC DataΔG°: -2.17kcal/mole −TΔS°: 3.06kcal/mole ΔH°: -5.23kcal/mole logk: 39.3
pH: 5.0 T: 24.85°C 
In DepthDetails
HostPNGBDBM11(beta-cyclodextrin | betadex)
National Institute Of Standards And Technology

GuestPNGBDBM7886(1-PIM | 1-phenyl-1H-imidazole | 1-phenylimidazole ...)
ITC DataΔG°: -1.91kcal/mole −TΔS°: 7.40kcal/mole ΔH°: -9.31kcal/mole logk: 25
pH: 10.0 T: 24.85°C 
In DepthDetails