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Preparing the first usable ligand.

WARHEAD COMMAND CENTER: 8c3ed8d1 · Bile_salt_hydrolase_transferase

WSR

8esi (CHAIN G)

54.8% EXPOSED

SASA atoms

17 / 31

% buried

45.2%

SASA

99.0Å²

WU5

8ete (CHAIN B)

51.9% EXPOSED

SASA atoms

14 / 27

% buried

48.1%

SASA

73.1Å²

WSR

8esi (CHAIN C)

51.6% EXPOSED

SASA atoms

16 / 31

% buried

48.4%

SASA

92.5Å²

WSR

8esi (CHAIN H)

51.6% EXPOSED

SASA atoms

16 / 31

% buried

48.4%

SASA

87.5Å²

WSR

8esi (CHAIN A)

48.4% EXPOSED

SASA atoms

15 / 31

% buried

51.6%

SASA

87.1Å²

WSR

8esi (CHAIN F)

45.2% EXPOSED

SASA atoms

14 / 31

% buried

54.8%

SASA

63.6Å²

WSR

8esi (CHAIN E)

41.9% EXPOSED

SASA atoms

13 / 31

% buried

58.1%

SASA

92.5Å²

WU5

8ete (CHAIN A)

40.7% EXPOSED

SASA atoms

11 / 27

% buried

59.3%

SASA

36.8Å²

WSR

8esi (CHAIN D)

38.7% EXPOSED

SASA atoms

12 / 31

% buried

61.3%

SASA

80.9Å²

WSR

8esi (CHAIN B)

35.5% EXPOSED

SASA atoms

11 / 31

% buried

64.5%

SASA

27.1Å²

2D LIGAND MAP

GREEN (15–24 Å²)

YELLOW (24–34 Å²)

RED (≥34 Å²)

Atoms w/ SASA below 15 Å² are not highlighted

Highlighted atoms show linkable attachment sites

CHEMICAL PROPERTIES

QED: —

poor moderate good

Drug-likeness filters

Drug-likeness heuristics (informative, not absolute)