Reaction Details
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Report a problem with these dataTarget
BDBM197309
Ligand
BDBM50340078
Substrate
n/a
Meas. Tech.
NMR (OAH or OAMe)
pH
11.5000±n/a
Temperature
278.0000±n/a K
ΔG°
-21.0900±0.1300 kJ/mole
Kd
202000±15000 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.:
Target
Inhibitor
Name:
BDBM50340078
Synonyms:
sodium 4-cyanobenzoate | CHEMBL1762660 | SAMPL5, OA-G2
Type:
Small organic molecule
Emp. Form.:
C8H4NNaO2
Mol. Mass.:
146.02
SMILES:
[O-]C(=O)c1ccc(cc1)C#N
Structure:
