Ligand

Name

H Bond

pi-pi

Pi-Cation

Pi-Sigma

Hydrophobic

NCT

L-(-)-nicotine

NCT:H15-S153:O

Y98-NCT

Y98, W154, Y202-NCT:N2

W57-NCT:H1, H5

V96, L97, F151, L121

IM4

Imidacloprid

Y195-IM4

V111, F119, F172

09O

1-(pyridin-3-yl)-1,4-diazepane

09O:H5-W154:O

Y195-09O

W154-09O:N1

W57-09O:N1

L121

09P

1-(5-ethoxypyridin-3-yl)-1,4-diazepane

09P:H3-W154:O

W154, Y195, Y202-09P:N1

V96, L97, L121

09Q

1-(5-phenylpyridin-3-yl)-1,4-diazepane

Y195-09Q:N2

F172-09Q:N2

M36, L121, L169, F172

09R

1-(6-bromopyridin-3-yl)-1,4-diazepane

W57-09R

Y202-09R:N3

V96, F119, L121, F172

09S

1-(6-bromo-5-ethoxypyridin-3-yl) -1,4-diazepane

Y195:HH-09S:N3

Y195-09S

Y98, W154-09S:N1

V96, L97,

F119, L121, F172

LOB

Alpha-lobeline

W154-LOB

W154, Y195,

Y202-LOB:N1

LOB-T155:HA

V96, L97, F151, A110, V11, F119, L121

QMR

Varenicline

Y202-QMR

W57-QMR

Y195-QMR:N1

W57-QMR:N1

Y195-QMR:H1

V96, L97, F15, F119, L121

SW4

2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl] methoxy]pyridin- 3-yl]cyclopropyl]ethanol

Y195:HH-SW4:O1

F119-SW4:N2

V111, F119, F121

C5E

Cytisine

C5E:H6-S153:O;

C5E:H15-W154:O

W57-C5E

W154, Y202-C5E:N2

Y202-C5E:H4

V96, L97, F151, L121