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Preparing the first usable ligand.
WARHEAD COMMAND CENTER: 92c3b0e0 · SHMT
TGF
1ls3 (CHAIN B)
86.5% EXPOSED
SASA atoms
45
/ 52
% buried
13.5%
SASA
585.3Ų
TGF
1ls3 (CHAIN D)
78.8% EXPOSED
SASA atoms
41
/ 52
% buried
21.2%
SASA
538.1Ų
DXC
6m5w (CHAIN A)
74.1% EXPOSED
SASA atoms
20
/ 27
% buried
25.9%
SASA
382.3Ų
THF
1eji (CHAIN B)
73.5% EXPOSED
SASA atoms
25
/ 34
% buried
26.5%
SASA
381.6Ų
THF
1eji (CHAIN D)
70.6% EXPOSED
SASA atoms
24
/ 34
% buried
29.4%
SASA
287.5Ų
THF
1eji (CHAIN A)
64.7% EXPOSED
SASA atoms
22
/ 34
% buried
35.3%
SASA
297.8Ų
2D LIGAND MAP
GREEN (15–24 Ų)
YELLOW (24–34 Ų)
RED (≥34 Ų)
Atoms w/ SASA below 15 Ų are not highlighted
Highlighted atoms show linkable attachment sites
CHEMICAL PROPERTIES
QED: —
poor
moderate
good
Drug-likeness filters
Drug-likeness heuristics (informative, not absolute)