Reaction Details  Report a problem with these data
Cell Reactant:
BDBM36281
Syringe Reactant:
BDBM197301
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
10/24/16
ΔG°:
-48.6±0.4 (kJ/mole)
pH:
7.4±0
Log10Kb:
7.8
Temperature:
298±0 (K)
Citation
 Muddana, HS; Fenley, AT; Mobley, DL; Gilson, MK The SAMPL4 host-guest blind prediction challenge: an overview. J Comput Aided Mol Des 28:305-17 (2014) [PubMed]  Article
Cell React
Name:
BDBM36281
Synonyms:
BDBM197279 | cucurbit[7]uril
Type:
Molecular Host
Emp. Form.:
C42H42N28O14
Mol. Mass.:
1162.9621
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
Structure:
Search PDB for entries with ligand similarity:
Syringe React
Name:
BDBM197301
Synonyms:
SAMPL4, C14
Type:
Small organic molecule
Emp. Form.:
C10H18NO
Mol. Mass.:
168.2555
SMILES:
[NH3+]C12CC3CC(C1)CC(O)(C3)C2 |TLB:4:3:11:5.7.6,4:5:11:3.10.2,THB:2:3:7:11.1.6,2:1:3.10.4:7|
Structure:
Search PDB for entries with ligand similarity: