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. Author manuscript; available in PMC: 2009 Nov 27.
Published in final edited form as: J Med Chem. 2008 Nov 27;51(22):7144–7153. doi: 10.1021/jm800675p

Table 2.

Binding interactions derived from docking compounds 1–6, BG and O6-methylguanine to human alkyltransferase.

Compound E-model Score Glide Score H-bonds Good vdw* Contacts Bad vdw* Contacts
2 −88.1 −9.42 4 297 8
1 −82.0 −9.46 3 312 8
4 −81.5 −9.54 3 306 7
BG −78.2 −8.79 3 287 4
5 −77.5 −9.30 3 289 8
O6-methylguanine −56.6 −7.16 4 177 3
3 −52.2 −6.75 2 260 5
6 −52.0 −6.12 1 180 1
*

vdw, Van der Waals