BDBM36281 BDBM197279::cucurbit[7]uril

SMILES O=C1N2CN3[C@@H]4[C@@H]5N(CN6[C@@H]7[C@@H]8N(CN9[C@@H]%10[C@@H]%11N(CN%12[C@@H]%13[C@@H]%14N(CN%15[C@@H]%16[C@@H]%17N(CN%18[C@@H]%19[C@@H]%20N(CN1[C@@H]1[C@H]2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN1C2=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O

InChI Key InChIKey=ZDOBFUIMGBWEAB-UHFFFAOYSA-N

Data  20 ITC

PDB links: 13 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 20 hits for monomerid = 36281   

HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM36311(Tetramethyl Benzobis(imidazolium) (MBBI))
ITC DataΔG°: -5.21kcal/mole −TΔS°: -3.30kcal/mole ΔH°: -1.90kcal/mole logk: 6.60E+3
pH: 7.0 T: 27.00°C 
Syringe InfoPC cidPC sid
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM36282(hydroxymethylferrocene, 1)
ITC Data−TΔS°: 8.12kcal/mole ΔH°: -21.0kcal/mole logk: 3.00E+9
T: 25.00°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM36283((ferrocenemethyl)dimethylamine, 2+)
ITC Data−TΔS°: 4.30kcal/mole ΔH°: -21.0kcal/mole logk: 2.00E+12
T: 25.00°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM36259((ferrocenemethyl)trimethylamine, 3+ | alkyldimethy...)
ITC Data−TΔS°: 4.06kcal/mole ΔH°: -21.3kcal/mole logk: 4.00E+12
T: 25.00°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197288(SAMPL4, C1 | SAMPL5, CBC-G1)
ITC DataΔG°: -9.79kcal/mole logk: 1.70E+7
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197289(SAMPL4, C2)
ITC DataΔG°: -9.55kcal/mole logk: 1.10E+7
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197290(SAMPL4, C3)
ITC DataΔG°: -6.69kcal/mole logk: 7.10E+4
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197291(SAMPL4, C4)
ITC DataΔG°: -8.36kcal/mole logk: 1.50E+6
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197292(SAMPL4, C5)
ITC DataΔG°: -8.60kcal/mole logk: 1.80E+6
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197293(SAMPL4, C6)
ITC DataΔG°: -7.88kcal/mole logk: 6.50E+5
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197294(SAMPL4, C7)
ITC DataΔG°: -10.1kcal/mole logk: 2.40E+7
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197295(SAMPL4, C8)
ITC DataΔG°: -11.8kcal/mole logk: 4.60E+8
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197296(SAMPL4, C9)
ITC DataΔG°: -12.6kcal/mole logk: 1.80E+8
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197297(SAMPL4, C10)
ITC DataΔG°: -7.88kcal/mole logk: 5.80E+5
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197298(SAMPL4, C11)
ITC DataΔG°: -11.1kcal/mole logk: 1.30E+8
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197299(SAMPL4, C12)
ITC DataΔG°: -13.3kcal/mole
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197300(SAMPL4, C13)
ITC DataΔG°: -14.1kcal/mole
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197301(SAMPL4, C14)
ITC DataΔG°: -11.6kcal/mole logk: 3.10E+8
pH: 7.4 T: 24.85°C 
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197285(SAMPL3, G8)
ITC DataΔG°: -6.11kcal/mole −TΔS°: 2.36kcal/mole ΔH°: -8.60kcal/mole logk: 2.90E+4
pH: 7.0 T: 26.85°C 
Syringe InfoPC cidPC sid
HostPNGBDBM36281(BDBM197279 | cucurbit[7]uril)
University Of Cambridge

GuestPNGBDBM197286(SAMPL3, G9)
ITC DataΔG°: -7.43kcal/mole −TΔS°: -3.58kcal/mole ΔH°: -3.82kcal/mole logk: 2.60E+5
pH: 7.0 T: 26.85°C 
Syringe InfoPC cidPC sid