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Preparing the first usable ligand.

WARHEAD COMMAND CENTER: 47772fd7 · PARP-1

PE8

3twr (CHAIN E)

100.0% EXPOSED

SASA atoms

25 / 25

% buried

0.0%

SASA

502.1Å²

CNA

9bpy (CHAIN A)

75.0% EXPOSED

SASA atoms

33 / 44

% buried

25.0%

SASA

371.1Å²

L1S

6ntu (CHAIN A)

69.4% EXPOSED

SASA atoms

25 / 36

% buried

30.6%

SASA

304.5Å²

YH0

8fyy (CHAIN A)

68.8% EXPOSED

SASA atoms

22 / 32

% buried

31.2%

SASA

263.1Å²

APR

9dmc (CHAIN A)

63.9% EXPOSED

SASA atoms

23 / 36

% buried

36.1%

SASA

324.2Å²

KYV

6nrf (CHAIN A)

62.2% EXPOSED

SASA atoms

23 / 37

% buried

37.8%

SASA

244.6Å²

KYP

6nrh (CHAIN A)

61.8% EXPOSED

SASA atoms

21 / 34

% buried

38.2%

SASA

238.4Å²

KYM

6nri (CHAIN A)

61.8% EXPOSED

SASA atoms

21 / 34

% buried

38.2%

SASA

252.8Å²

YVB

8fz1 (CHAIN B)

60.0% EXPOSED

SASA atoms

18 / 30

% buried

40.0%

SASA

183.4Å²

DQV

9bpy (CHAIN B)

59.1% EXPOSED

SASA atoms

26 / 44

% buried

40.9%

SASA

189.2Å²

DQV

9dmc (CHAIN B)

59.1% EXPOSED

SASA atoms

26 / 44

% buried

40.9%

SASA

177.9Å²

KYJ

6nrj (CHAIN A)

58.8% EXPOSED

SASA atoms

20 / 34

% buried

41.2%

SASA

187.3Å²

3JD

4r6e (CHAIN D)

58.3% EXPOSED

SASA atoms

14 / 24

% buried

41.7%

SASA

79.1Å²

VHU

8u4w (CHAIN C)

57.9% EXPOSED

SASA atoms

22 / 38

% buried

42.1%

SASA

239.5Å²

VHU

8u4w (CHAIN D)

57.9% EXPOSED

SASA atoms

22 / 38

% buried

42.1%

SASA

233.2Å²

09L

5ds3 (CHAIN A)

56.2% EXPOSED

SASA atoms

18 / 32

% buried

43.8%

SASA

133.9Å²

A92

3l3m (CHAIN A)

56.0% EXPOSED

SASA atoms

14 / 25

% buried

44.0%

SASA

78.7Å²

L1S

6vko (CHAIN C)

55.6% EXPOSED

SASA atoms

20 / 36

% buried

44.4%

SASA

161.1Å²

CNQ

1wok (CHAIN B)

55.0% EXPOSED

SASA atoms

11 / 20

% buried

45.0%

SASA

75.5Å²

CNQ

1wok (CHAIN C)

55.0% EXPOSED

SASA atoms

11 / 20

% buried

45.0%

SASA

74.1Å²

CNQ

1wok (CHAIN D)

55.0% EXPOSED

SASA atoms

11 / 20

% buried

45.0%

SASA

79.4Å²

YNQ

8fyz (CHAIN B)

54.5% EXPOSED

SASA atoms

18 / 33

% buried

45.5%

SASA

168.1Å²

DQV

9bpy (CHAIN A)

54.5% EXPOSED

SASA atoms

24 / 44

% buried

45.5%

SASA

170.4Å²

DQV

9dmc (CHAIN D)

54.5% EXPOSED

SASA atoms

24 / 44

% buried

45.5%

SASA

214.2Å²

15S

4hhz (CHAIN B)

54.3% EXPOSED

SASA atoms

19 / 35

% buried

45.7%

SASA

137.7Å²

15S

4hhz (CHAIN C)

54.3% EXPOSED

SASA atoms

19 / 35

% buried

45.7%

SASA

130.9Å²

3JD

4r6e (CHAIN A)

54.2% EXPOSED

SASA atoms

13 / 24

% buried

45.8%

SASA

75.4Å²

3JD

4r6e (CHAIN C)

54.2% EXPOSED

SASA atoms

13 / 24

% buried

45.8%

SASA

70.8Å²

1WQ

4l6s (CHAIN B)

53.8% EXPOSED

SASA atoms

14 / 26

% buried

46.2%

SASA

66.2Å²

2YQ

4und (CHAIN A)

53.6% EXPOSED

SASA atoms

15 / 28

% buried

46.4%

SASA

76.0Å²

15R

4hhy (CHAIN A)

53.5% EXPOSED

SASA atoms

23 / 43

% buried

46.5%

SASA

137.4Å²

YVB

8fz1 (CHAIN A)

53.3% EXPOSED

SASA atoms

16 / 30

% buried

46.7%

SASA

188.1Å²

L1S

6vko (CHAIN D)

52.8% EXPOSED

SASA atoms

19 / 36

% buried

47.2%

SASA

145.5Å²

VHU

8u4w (CHAIN A)

52.6% EXPOSED

SASA atoms

20 / 38

% buried

47.4%

SASA

220.8Å²

VHU

8u4w (CHAIN B)

52.6% EXPOSED

SASA atoms

20 / 38

% buried

47.4%

SASA

214.5Å²

AAI

2rcw (CHAIN A)

52.4% EXPOSED

SASA atoms

11 / 21

% buried

47.6%

SASA

57.7Å²

DQV

6bhv (CHAIN A)

52.3% EXPOSED

SASA atoms

23 / 44

% buried

47.7%

SASA

171.8Å²

DQV

6bhv (CHAIN D)

52.3% EXPOSED

SASA atoms

23 / 44

% buried

47.7%

SASA

172.3Å²

15S

4hhz (CHAIN D)

51.4% EXPOSED

SASA atoms

18 / 35

% buried

48.6%

SASA

139.1Å²

UHB

7aab (CHAIN B)

51.3% EXPOSED

SASA atoms

20 / 39

% buried

48.7%

SASA

117.0Å²

FRM

1uk0 (CHAIN B)

50.0% EXPOSED

SASA atoms

14 / 28

% buried

50.0%

SASA

105.8Å²

GJW

3gjw (CHAIN A)

50.0% EXPOSED

SASA atoms

10 / 20

% buried

50.0%

SASA

107.4Å²

3JD

4r6e (CHAIN B)

50.0% EXPOSED

SASA atoms

12 / 24

% buried

50.0%

SASA

73.1Å²

P34

4uxb (CHAIN B)

50.0% EXPOSED

SASA atoms

11 / 22

% buried

50.0%

SASA

80.5Å²

8E3

5xsu (CHAIN B)

50.0% EXPOSED

SASA atoms

11 / 22

% buried

50.0%

SASA

84.5Å²

8E3

5xsu (CHAIN D)

50.0% EXPOSED

SASA atoms

11 / 22

% buried

50.0%

SASA

85.0Å²

KYY

6nrg (CHAIN A)

50.0% EXPOSED

SASA atoms

13 / 26

% buried

50.0%

SASA

140.6Å²

RPB

6vkk (CHAIN C)

50.0% EXPOSED

SASA atoms

12 / 24

% buried

50.0%

SASA

65.7Å²

2YQ

7kk3 (CHAIN B)

50.0% EXPOSED

SASA atoms

14 / 28

% buried

50.0%

SASA

111.2Å²

3JD

7kk5 (CHAIN C)

50.0% EXPOSED

SASA atoms

12 / 24

% buried

50.0%

SASA

73.1Å²

3JD

7kk5 (CHAIN D)

50.0% EXPOSED

SASA atoms

12 / 24

% buried

50.0%

SASA

76.6Å²

15R

4hhy (CHAIN C)

48.8% EXPOSED

SASA atoms

21 / 43

% buried

51.2%

SASA

136.3Å²

YNQ

8fyz (CHAIN A)

48.5% EXPOSED

SASA atoms

16 / 33

% buried

51.5%

SASA

167.2Å²

FRQ

1uk1 (CHAIN B)

48.3% EXPOSED

SASA atoms

14 / 29

% buried

51.7%

SASA

61.3Å²

EZ2

6ghk (CHAIN B)

48.3% EXPOSED

SASA atoms

14 / 29

% buried

51.7%

SASA

89.4Å²

DQV

6bhv (CHAIN B)

47.7% EXPOSED

SASA atoms

21 / 44

% buried

52.3%

SASA

166.0Å²

DQV

9bpy (CHAIN D)

47.7% EXPOSED

SASA atoms

21 / 44

% buried

52.3%

SASA

184.0Å²

DQV

9dmc (CHAIN A)

47.7% EXPOSED

SASA atoms

21 / 44

% buried

52.3%

SASA

157.9Å²

XAV

4r5w (CHAIN B)

47.6% EXPOSED

SASA atoms

10 / 21

% buried

52.4%

SASA

74.6Å²

TP0

5ha9 (CHAIN B)

47.6% EXPOSED

SASA atoms

10 / 21

% buried

52.4%

SASA

58.0Å²

L1S

6vko (CHAIN B)

47.2% EXPOSED

SASA atoms

17 / 36

% buried

52.8%

SASA

110.2Å²

25I

8hlr (CHAIN A)

47.1% EXPOSED

SASA atoms

16 / 34

% buried

52.9%

SASA

82.9Å²

6X2

5kpq (CHAIN A)

46.9% EXPOSED

SASA atoms

15 / 32

% buried

53.1%

SASA

80.0Å²

4YR

5wry (CHAIN A)

46.9% EXPOSED

SASA atoms

15 / 32

% buried

53.1%

SASA

80.3Å²

09L

7kk4 (CHAIN B)

46.9% EXPOSED

SASA atoms

15 / 32

% buried

53.1%

SASA

74.7Å²

FRM

1uk0 (CHAIN A)

46.4% EXPOSED

SASA atoms

13 / 28

% buried

53.6%

SASA

85.3Å²

2YQ

7kk3 (CHAIN A)

46.4% EXPOSED

SASA atoms

13 / 28

% buried

53.6%

SASA

104.9Å²

2YQ

7kk3 (CHAIN C)

46.4% EXPOSED

SASA atoms

13 / 28

% buried

53.6%

SASA

104.2Å²

VKW

7onr (CHAIN A)

46.4% EXPOSED

SASA atoms

13 / 28

% buried

53.6%

SASA

96.8Å²

1WQ

4l6s (CHAIN A)

46.2% EXPOSED

SASA atoms

12 / 26

% buried

53.8%

SASA

64.2Å²

O3H

6xvw (CHAIN A)

46.2% EXPOSED

SASA atoms

12 / 26

% buried

53.8%

SASA

65.1Å²

UHB

7aab (CHAIN A)

46.2% EXPOSED

SASA atoms

18 / 39

% buried

53.8%

SASA

97.7Å²

RPB

6vkk (CHAIN A)

45.8% EXPOSED

SASA atoms

11 / 24

% buried

54.2%

SASA

62.1Å²

3JD

7kk5 (CHAIN A)

45.8% EXPOSED

SASA atoms

11 / 24

% buried

54.2%

SASA

64.8Å²

3JD

7kk5 (CHAIN B)

45.8% EXPOSED

SASA atoms

11 / 24

% buried

54.2%

SASA

67.3Å²

15S

4hhz (CHAIN A)

45.7% EXPOSED

SASA atoms

16 / 35

% buried

54.3%

SASA

100.9Å²

P34

4uxb (CHAIN A)

45.5% EXPOSED

SASA atoms

10 / 22

% buried

54.5%

SASA

81.9Å²

8E3

5xsu (CHAIN A)

45.5% EXPOSED

SASA atoms

10 / 22

% buried

54.5%

SASA

71.4Å²

8E3

5xsu (CHAIN C)

45.5% EXPOSED

SASA atoms

10 / 22

% buried

54.5%

SASA

91.9Å²

DQV

9bpy (CHAIN C)

45.5% EXPOSED

SASA atoms

20 / 44

% buried

54.5%

SASA

179.0Å²

DQV

9dmc (CHAIN C)

45.5% EXPOSED

SASA atoms

20 / 44

% buried

54.5%

SASA

173.9Å²

6WY

5kpo (CHAIN A)

45.2% EXPOSED

SASA atoms

14 / 31

% buried

54.8%

SASA

59.9Å²

CNQ

1wok (CHAIN A)

45.0% EXPOSED

SASA atoms

9 / 20

% buried

55.0%

SASA

75.9Å²

7U9

5ws1 (CHAIN A)

45.0% EXPOSED

SASA atoms

9 / 20

% buried

55.0%

SASA

61.5Å²

7U9

5ws1 (CHAIN B)

45.0% EXPOSED

SASA atoms

9 / 20

% buried

55.0%

SASA

66.5Å²

EZ2

6ghk (CHAIN A)

44.8% EXPOSED

SASA atoms

13 / 29

% buried

55.2%

SASA

90.8Å²

3GN

3gn7 (CHAIN A)

44.4% EXPOSED

SASA atoms

8 / 18

% buried

55.6%

SASA

70.8Å²

L1S

6vko (CHAIN A)

44.4% EXPOSED

SASA atoms

16 / 36

% buried

55.6%

SASA

104.2Å²

78P

7aac (CHAIN B)

44.4% EXPOSED

SASA atoms

8 / 18

% buried

55.6%

SASA

57.6Å²

6WX

5kpn (CHAIN A)

43.8% EXPOSED

SASA atoms

14 / 32

% buried

56.2%

SASA

71.6Å²

09L

7aad (CHAIN A)

43.8% EXPOSED

SASA atoms

14 / 32

% buried

56.2%

SASA

85.8Å²

09L

7kk4 (CHAIN A)

43.8% EXPOSED

SASA atoms

14 / 32

% buried

56.2%

SASA

79.9Å²

DQV

6bhv (CHAIN C)

43.2% EXPOSED

SASA atoms

19 / 44

% buried

56.8%

SASA

169.9Å²

2YQ

4pjt (CHAIN A)

42.9% EXPOSED

SASA atoms

12 / 28

% buried

57.1%

SASA

79.8Å²

XAV

4r5w (CHAIN A)

42.9% EXPOSED

SASA atoms

9 / 21

% buried

57.1%

SASA

58.9Å²

2YQ

4und (CHAIN B)

42.9% EXPOSED

SASA atoms

12 / 28

% buried

57.1%

SASA

71.0Å²

VKW

7onr (CHAIN B)

42.9% EXPOSED

SASA atoms

12 / 28

% buried

57.1%

SASA

90.9Å²

7TX

5wrq (CHAIN A)

42.4% EXPOSED

SASA atoms

14 / 33

% buried

57.6%

SASA

66.5Å²

7TX

5wrq (CHAIN B)

42.4% EXPOSED

SASA atoms

14 / 33

% buried

57.6%

SASA

62.9Å²

L3L

3l3l (CHAIN A)

42.1% EXPOSED

SASA atoms

8 / 19

% buried

57.9%

SASA

68.7Å²

MEW

4gv7 (CHAIN C)

41.7% EXPOSED

SASA atoms

5 / 12

% buried

58.3%

SASA

68.9Å²

RPB

6vkk (CHAIN B)

41.7% EXPOSED

SASA atoms

10 / 24

% buried

58.3%

SASA

64.8Å²

RPB

6vkk (CHAIN D)

41.7% EXPOSED

SASA atoms

10 / 24

% buried

58.3%

SASA

55.0Å²

FRQ

1uk1 (CHAIN A)

41.4% EXPOSED

SASA atoms

12 / 29

% buried

58.6%

SASA

85.6Å²

25I

8hlr (CHAIN B)

41.2% EXPOSED

SASA atoms

14 / 34

% buried

58.8%

SASA

76.2Å²

UHB

6vkq (CHAIN A)

41.0% EXPOSED

SASA atoms

16 / 39

% buried

59.0%

SASA

71.9Å²

UHB

6vkq (CHAIN B)

41.0% EXPOSED

SASA atoms

16 / 39

% buried

59.0%

SASA

80.7Å²

8EC

5xsr (CHAIN A)

40.9% EXPOSED

SASA atoms

9 / 22

% buried

59.1%

SASA

43.2Å²

VKT

7ons (CHAIN B)

40.7% EXPOSED

SASA atoms

11 / 27

% buried

59.3%

SASA

74.9Å²

6X2

5kpq (CHAIN B)

40.6% EXPOSED

SASA atoms

13 / 32

% buried

59.4%

SASA

69.1Å²

7U6

5ws0 (CHAIN A)

40.0% EXPOSED

SASA atoms

8 / 20

% buried

60.0%

SASA

72.8Å²

7U6

5ws0 (CHAIN B)

40.0% EXPOSED

SASA atoms

8 / 20

% buried

60.0%

SASA

64.5Å²

2YQ

4pjt (CHAIN B)

39.3% EXPOSED

SASA atoms

11 / 28

% buried

60.7%

SASA

124.9Å²

2YQ

4pjt (CHAIN C)

39.3% EXPOSED

SASA atoms

11 / 28

% buried

60.7%

SASA

93.8Å²

2YQ

4pjt (CHAIN D)

39.3% EXPOSED

SASA atoms

11 / 28

% buried

60.7%

SASA

74.1Å²

D7N

5a00 (CHAIN A)

39.3% EXPOSED

SASA atoms

11 / 28

% buried

60.7%

SASA

83.7Å²

2YQ

7kk3 (CHAIN D)

39.3% EXPOSED

SASA atoms

11 / 28

% buried

60.7%

SASA

87.1Å²

78P

2rd6 (CHAIN A)

38.9% EXPOSED

SASA atoms

7 / 18

% buried

61.1%

SASA

72.7Å²

FSU

4zzz (CHAIN A)

38.9% EXPOSED

SASA atoms

7 / 18

% buried

61.1%

SASA

64.5Å²

FSU

4zzz (CHAIN B)

38.9% EXPOSED

SASA atoms

7 / 18

% buried

61.1%

SASA

83.3Å²

78P

7aac (CHAIN A)

38.9% EXPOSED

SASA atoms

7 / 18

% buried

61.1%

SASA

56.4Å²

78P

7kk6 (CHAIN B)

38.9% EXPOSED

SASA atoms

7 / 18

% buried

61.1%

SASA

82.7Å²

6WY

5kpo (CHAIN B)

38.7% EXPOSED

SASA atoms

12 / 31

% buried

61.3%

SASA

47.4Å²

UHB

6vkq (CHAIN C)

38.5% EXPOSED

SASA atoms

15 / 39

% buried

61.5%

SASA

75.0Å²

UHB

6vkq (CHAIN D)

38.5% EXPOSED

SASA atoms

15 / 39

% buried

61.5%

SASA

72.8Å²

6WZ

5kpp (CHAIN A)

38.2% EXPOSED

SASA atoms

13 / 34

% buried

61.8%

SASA

72.8Å²

6WZ

5kpp (CHAIN B)

38.2% EXPOSED

SASA atoms

13 / 34

% buried

61.8%

SASA

74.0Å²

1WI

8he7 (CHAIN A)

38.2% EXPOSED

SASA atoms

13 / 34

% buried

61.8%

SASA

64.3Å²

RPB

4rv6 (CHAIN A)

37.5% EXPOSED

SASA atoms

9 / 24

% buried

62.5%

SASA

54.0Å²

15R

4hhy (CHAIN B)

37.2% EXPOSED

SASA atoms

16 / 43

% buried

62.8%

SASA

132.8Å²

VKT

7ons (CHAIN A)

37.0% EXPOSED

SASA atoms

10 / 27

% buried

63.0%

SASA

71.0Å²

7U3

5wrz (CHAIN A)

36.8% EXPOSED

SASA atoms

7 / 19

% buried

63.2%

SASA

55.2Å²

7U3

5wrz (CHAIN B)

36.8% EXPOSED

SASA atoms

7 / 19

% buried

63.2%

SASA

51.2Å²

VKQ

7ont (CHAIN A)

36.7% EXPOSED

SASA atoms

11 / 30

% buried

63.3%

SASA

102.4Å²

VKQ

7ont (CHAIN B)

36.7% EXPOSED

SASA atoms

11 / 30

% buried

63.3%

SASA

109.5Å²

8E6

5xst (CHAIN A)

36.4% EXPOSED

SASA atoms

8 / 22

% buried

63.6%

SASA

41.9Å²

DS9

7cmw (CHAIN B)

36.4% EXPOSED

SASA atoms

8 / 22

% buried

63.6%

SASA

75.2Å²

15R

4hhy (CHAIN D)

34.9% EXPOSED

SASA atoms

15 / 43

% buried

65.1%

SASA

130.5Å²

O3H

6xvw (CHAIN B)

34.6% EXPOSED

SASA atoms

9 / 26

% buried

65.4%

SASA

70.0Å²

09L

7aad (CHAIN B)

34.4% EXPOSED

SASA atoms

11 / 32

% buried

65.6%

SASA

72.9Å²

MEW

4gv7 (CHAIN A)

33.3% EXPOSED

SASA atoms

4 / 12

% buried

66.7%

SASA

32.5Å²

MEW

4gv7 (CHAIN D)

33.3% EXPOSED

SASA atoms

4 / 12

% buried

66.7%

SASA

69.0Å²

RPB

4rv6 (CHAIN B)

33.3% EXPOSED

SASA atoms

8 / 24

% buried

66.7%

SASA

48.1Å²

7UL

5wtc (CHAIN A)

33.3% EXPOSED

SASA atoms

11 / 33

% buried

66.7%

SASA

70.3Å²

78P

7kk6 (CHAIN A)

33.3% EXPOSED

SASA atoms

6 / 18

% buried

66.7%

SASA

65.6Å²

DS9

7cmw (CHAIN A)

31.8% EXPOSED

SASA atoms

7 / 22

% buried

68.2%

SASA

52.7Å²

6WX

5kpn (CHAIN B)

31.2% EXPOSED

SASA atoms

10 / 32

% buried

68.8%

SASA

43.7Å²

4YR

5wry (CHAIN B)

31.2% EXPOSED

SASA atoms

10 / 32

% buried

68.8%

SASA

61.6Å²

ERV

8jnz (CHAIN A)

30.8% EXPOSED

SASA atoms

4 / 13

% buried

69.2%

SASA

48.7Å²

ERV

8jnz (CHAIN B)

30.8% EXPOSED

SASA atoms

4 / 13

% buried

69.2%

SASA

47.7Å²

1WI

8he7 (CHAIN B)

29.4% EXPOSED

SASA atoms

10 / 34

% buried

70.6%

SASA

65.4Å²

7UL

5wtc (CHAIN B)

27.3% EXPOSED

SASA atoms

9 / 33

% buried

72.7%

SASA

63.1Å²

MEW

4gv7 (CHAIN B)

16.7% EXPOSED

SASA atoms

2 / 12

% buried

83.3%

SASA

24.2Å²

UNU

6m3i (CHAIN B)

0.0% EXPOSED

SASA atoms

0 / 9

% buried

100.0%

SASA

0.0Å²

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)