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. 2014 May 22;16(11):3016–3019. doi: 10.1021/ol501136e

Table 2. TGFβ-R1 Computational Affinity and Drug Properties.

compd ΔGa (kcal/mol) Kdb (nM) CLogPc tPSAc (Å2) MW (g/mol)
4bca –10.4 23.3 3.8 79.8 330
4bdh –9.2 177.3 2.8 40.3 286
a

Calculated with Autodock Vina.

b

Calculated from ΔG using Kd = e–ΔG/RT at 298 K.

c

Calculated with ChemDraw.