Reaction Details Report a problem with these data
Host
BDBM197287
Ligand
BDBM197313
Substrate
n/a
Meas. Tech.
NMR (OAH or OAMe)
pH
11.5±n/a
Temperature
278±n/a K
ΔG°
-18.83±0 kJ/mole
Kd
501000±1260 nM
Citation
Yin, J; Henriksen, NM; Slochower, DR; Shirts, MR; Chiu, MW; Mobley, DL; Gilson, MK Overview of the SAMPL5 host-guest challenge: Are we doing better? J Comput Aided Mol Des 31:1-19 (2016) [PubMed] Article
More Info.:
Host
Name:
BDBM197287
Synonyms:
SAMPL4, OA
Type:
Molecular Host
Emp. Form.:
C96H64O32
Mol. Mass.:
1729.5162
SMILES:
OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O