Reaction Details Report a problem with these data
Host
BDBM197287
Ligand
BDBM50340078
Substrate
n/a
Meas. Tech.
NMR (OAH or OAMe)
pH
11.5±n/a
Temperature
278±n/a K
ΔG°
-17.78±0.04 kJ/mole
Kd
763000±23300 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 
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
Structure:
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Inhibitor
Name:
BDBM50340078
Synonyms:
CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenzoate
Type:
Small organic molecule
Emp. Form.:
C8H4NO2
Mol. Mass.:
146.1234
SMILES:
[O-]C(=O)c1ccc(cc1)C#N
Structure:
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