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. 2015 Mar 5;9(6):1194–1206. doi: 10.1016/j.molonc.2015.02.012

Table 1.

Predicted free energy of binding (ΔGbind) and IC50 values for OPB‐31121, Cryptotanshinone, STA‐21, S3I.201, and Stattic in complex with STAT3.

OPB‐31121 STA‐21 Stattic Crypto S3I.201
ΔGbind (kcal/mol) −10.54 ± 0.77 −6.47 ± 0.88 −6.99 ± 0.79 −8.01 ± 0.61 −6.23 ± 0.89
IC50 (μM)a 0.0187 17.900 7.400 1.400 27.200
a

ΔGbind and IC50 of ligand are related by the following fundamental equation: ΔGbind = −RT ln 1/IC50, where R is the gas constant and T is the temperature. Once ΔGbind for a given protein/ligand couple is estimated by MM‐PBSA simulations, the relative IC50 value is determined by virtue of this relationship.