BDBM36284 BDBM36303::BDBM36310::Methyl Viologen-Cucurbit[8]uril Complex (MV-CB[8])::SAMPL3, H3

SMILES O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN%18C%19C%20N(CN%21C%22C%23N(CN1C1C2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN1C2=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O

InChI Key InChIKey=CONWISUOKHSUDR-UHFFFAOYSA-N

Data  52 ITC

  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 52 hits for monomerid = 36284   

HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36285(2,6-dihdroxynaphthalene | 2,6-dihydroxynaphthalene)
ITC DataΔG°: -7.86kcal/mole logk: 5.90E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36286(2,7-dihdroxynaphthalene | 2,7-dihydroxynaphthalene)
ITC DataΔG°: -7.09kcal/mole logk: 1.60E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50106187(Benzoylamide | Benzenecarboxamide | CHEMBL267373 |...)
ITC DataΔG°: -5.63kcal/mole logk: 1.30E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50249069(CHEMBL473159 | 1,3,5-trihydroxybenzene | phloroglu...)
ITC DataΔG°: -3.50kcal/mole logk: 370
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36287(1,5-dihydroxynaphthalene)
ITC DataΔG°: -6.95kcal/mole logk: 1.30E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36288(1,6-dihydroxynaphthalene)
ITC DataΔG°: -6.65kcal/mole logk: 7.60E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36289(1,7-dihydroxynaphthalene)
ITC DataΔG°: -6.45kcal/mole logk: 5.40E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM26190(CHEMBL537 | benzene-1,4-diol | Hydroquinone, HQ | ...)
ITC DataΔG°: -4.94kcal/mole logk: 4.20E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36290(2,3-dihydroxynaphthalene)
ITC DataΔG°: -7.50kcal/mole logk: 3.20E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36291(sesamol)
ITC DataΔG°: -5.88kcal/mole logk: 2.10E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM26189(CHEMBL24147 | benzene-1,3-diol | 1,3-dihydroxybenz...)
ITC DataΔG°: -5.06kcal/mole logk: 5.20E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM26196(4-cyanophenol | 4-hydroxybenzonitrile | phenol der...)
ITC DataΔG°: -4.78kcal/mole logk: 3.20E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36292(6-methoxy-2-naphthol)
ITC DataΔG°: -7.77kcal/mole logk: 5.00E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM26188(1,2-Dihydroxybenzene, XI | CHEMBL280998 | benzene-...)
ITC DataΔG°: -5.48kcal/mole logk: 1.00E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36293(1,2,3-benzotriazole | Benzotriazole (Bta))
ITC DataΔG°: -5.19kcal/mole logk: 6.40E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36294(3-cyanophenol)
ITC DataΔG°: -5.07kcal/mole logk: 5.20E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36295(4-methoxyphenol | MEQUINOL)
ITC DataΔG°: -5.05kcal/mole logk: 5.00E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50159250(Naphth-2-ol, 10 | naphthalen-2-ol | beta-hydroxyna...)
ITC DataΔG°: -7.88kcal/mole logk: 6.10E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36296(3-methoxy-2-naphthol)
ITC DataΔG°: -7.09kcal/mole logk: 1.60E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36297(3-methoxyphenol)
ITC DataΔG°: -5.19kcal/mole logk: 6.40E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36298(2-cyanophenol)
ITC DataΔG°: -4.48kcal/mole logk: 1.90E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM23450(CHEMBL122617 | Naphth-1-ol, 9 | alpha-naphthol | 1...)
ITC DataΔG°: -7.63kcal/mole logk: 4.00E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50167952(CHEMBL41172 | 3-chlorophenol)
ITC DataΔG°: -6.51kcal/mole logk: 6.00E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50150779(4-bromophenol | CHEMBL57284 | 4-Bromo-phenol)
ITC DataΔG°: -5.40kcal/mole logk: 9.10E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36299(4-chlorophenol)
ITC DataΔG°: -5.61kcal/mole logk: 1.30E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM26187(CHEMBL14060 | phenol | US9688816, 2 | α-CA in...)
ITC DataΔG°: -5.93kcal/mole logk: 2.20E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36300(4-iodophenol)
ITC DataΔG°: -5.61kcal/mole logk: 1.30E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50240369(1-Hydroxy-2-methoxybenzene | CHEMBL13766 | guaiaco...)
ITC DataΔG°: -5.53kcal/mole logk: 1.10E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50225188(CHEMBL56226 | 4-Fluoro-phenol | CHEMBL559509 | 4-f...)
ITC DataΔG°: -5.23kcal/mole logk: 6.80E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50094702(CHEMBL15844 | indole | Indole, 7 | Indol | 1H-indo...)
ITC DataΔG°: -7.94kcal/mole logk: 6.70E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36301(2-Chlorophenol (2-CP) | 2-chlorophenol)
ITC DataΔG°: -6.67kcal/mole logk: 7.90E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36302(1,4-dimethoxybenzene)
ITC DataΔG°: -4.96kcal/mole logk: 4.30E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50159250(Naphth-2-ol, 10 | naphthalen-2-ol | beta-hydroxyna...)
ITC DataΔG°: -6.93kcal/mole −TΔS°: 3.60kcal/mole ΔH°: -10.6kcal/mole logk: 1.40E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36285(2,6-dihdroxynaphthalene | 2,6-dihydroxynaphthalene)
ITC DataΔG°: -6.59kcal/mole −TΔS°: 6.98kcal/mole ΔH°: -13.6kcal/mole logk: 7.20E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36286(2,7-dihdroxynaphthalene | 2,7-dihydroxynaphthalene)
ITC DataΔG°: -6.59kcal/mole −TΔS°: 4.40kcal/mole ΔH°: -11.0kcal/mole logk: 6.60E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM26187(CHEMBL14060 | phenol | US9688816, 2 | α-CA in...)
ITC DataΔG°: -5.71kcal/mole −TΔS°: 5.50kcal/mole ΔH°: -11.2kcal/mole logk: 1.50E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36300(4-iodophenol)
ITC DataΔG°: -5.02kcal/mole −TΔS°: 5.98kcal/mole ΔH°: -11.0kcal/mole logk: 4.10E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM50094702(CHEMBL15844 | indole | Indole, 7 | Indol | 1H-indo...)
ITC DataΔG°: -7.19kcal/mole −TΔS°: 2.60kcal/mole ΔH°: -9.79kcal/mole logk: 1.80E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM21974((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid | CHE...)
ITC DataΔG°: -6.21kcal/mole −TΔS°: 3.90kcal/mole ΔH°: -10.1kcal/mole logk: 3.40E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36291(sesamol)
ITC DataΔG°: -4.90kcal/mole −TΔS°: 7.48kcal/mole ΔH°: -12.4kcal/mole logk: 4.20E+3
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36304(Np-NHCOO-5k-PEG-OMe)
ITC DataΔG°: -5.90kcal/mole −TΔS°: 15.5kcal/mole ΔH°: -21.4kcal/mole logk: 2.20E+4
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36305(BiPhe-NHCOO-5k-PEG-OMe)
ITC DataΔG°: -6.93kcal/mole −TΔS°: 11.4kcal/mole ΔH°: -18.4kcal/mole logk: 1.30E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36306(2-MeO-DBF-NHCOO-5k-PEG-OMe)
ITC DataΔG°: -7.81kcal/mole −TΔS°: 18.0kcal/mole ΔH°: -25.8kcal/mole logk: 5.60E+5
pH: 7.0 T: 25.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36304(Np-NHCOO-5k-PEG-OMe)
ITC DataΔG°: -6.71kcal/mole −TΔS°: 7.38kcal/mole ΔH°: -14.1kcal/mole logk: 7.80E+4
pH: 7.0 T: 27.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36305(BiPhe-NHCOO-5k-PEG-OMe)
ITC DataΔG°: -6.40kcal/mole −TΔS°: 6.40kcal/mole ΔH°: -12.8kcal/mole logk: 5.00E+4
pH: 7.0 T: 27.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36306(2-MeO-DBF-NHCOO-5k-PEG-OMe)
ITC DataΔG°: -6.81kcal/mole −TΔS°: 5.90kcal/mole ΔH°: -12.7kcal/mole logk: 1.00E+5
pH: 7.0 T: 27.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36307(Trp-Gly-Gly)
ITC DataΔG°: -6.93kcal/mole −TΔS°: 8.60kcal/mole ΔH°: -15.6kcal/mole logk: 1.20E+5
pH: 7.0 T: 27.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36308(Gly-Trp-Gly)
ITC DataΔG°: -5.80kcal/mole −TΔS°: 10.7kcal/mole ΔH°: -16.5kcal/mole logk: 1.70E+4
pH: 7.0 T: 27.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36309(Gly-Gly-Trp)
ITC DataΔG°: -5.02kcal/mole −TΔS°: 7.89kcal/mole ΔH°: -13.0kcal/mole logk: 4.10E+3
pH: 7.0 T: 27.00°C 
HostPNGBDBM36284(SAMPL3, H3 | BDBM36303 | Methyl Viologen-Cucurbit[...)
University of Cambridge

GuestPNGBDBM36311(Tetramethyl Benzobis(imidazolium) (MBBI))
ITC DataΔG°: -7.91kcal/mole −TΔS°: -4.50kcal/mole ΔH°: -3.39kcal/mole logk: 5.70E+5
pH: 7.0 T: 27.00°C