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Preparing the first usable ligand.

WARHEAD COMMAND CENTER: 2e9130c8 · AR

2pir (CHAIN A)

100.0% EXPOSED

SASA atoms

1 / 21

% buried

0.0%

SASA

1.2Å²

MXD

4k7a (CHAIN A)

93.3% EXPOSED

SASA atoms

14 / 15

% buried

6.7%

SASA

190.5Å²

30Z

3zqt (CHAIN A)

86.4% EXPOSED

SASA atoms

19 / 22

% buried

13.6%

SASA

221.4Å²

17W

4hlw (CHAIN A)

84.2% EXPOSED

SASA atoms

16 / 19

% buried

15.8%

SASA

195.4Å²

2piv (CHAIN A)

82.6% EXPOSED

SASA atoms

19 / 23

% buried

17.4%

SASA

263.7Å²

2piw (CHAIN A)

78.3% EXPOSED

SASA atoms

36 / 46

% buried

21.7%

SASA

500.4Å²

4HY

2piu (CHAIN A)

76.2% EXPOSED

SASA atoms

32 / 42

% buried

23.8%

SASA

421.5Å²

4HY

2pkl (CHAIN A)

76.2% EXPOSED

SASA atoms

16 / 21

% buried

23.8%

SASA

229.2Å²

AV6

2yhd (CHAIN A)

71.4% EXPOSED

SASA atoms

15 / 21

% buried

28.6%

SASA

153.8Å²

FLF

2pix (CHAIN A)

70.0% EXPOSED

SASA atoms

14 / 20

% buried

30.0%

SASA

150.4Å²

YLQ

2ylq (CHAIN A)

68.0% EXPOSED

SASA atoms

17 / 25

% buried

32.0%

SASA

214.3Å²

ICO

2pip (CHAIN L)

66.7% EXPOSED

SASA atoms

8 / 12

% buried

33.3%

SASA

125.1Å²

4HY

2qpy (CHAIN A)

66.7% EXPOSED

SASA atoms

14 / 21

% buried

33.3%

SASA

238.1Å²

YLO

2ylo (CHAIN A)

65.5% EXPOSED

SASA atoms

19 / 29

% buried

34.5%

SASA

253.4Å²

4HY

2pit (CHAIN A)

61.9% EXPOSED

SASA atoms

13 / 21

% buried

38.1%

SASA

224.9Å²

2MI

2pio (CHAIN A)

55.0% EXPOSED

SASA atoms

11 / 20

% buried

45.0%

SASA

166.5Å²

056

2ylp (CHAIN A)

55.0% EXPOSED

SASA atoms

22 / 40

% buried

45.0%

SASA

346.0Å²

RB1

2piq (CHAIN A)

54.5% EXPOSED

SASA atoms

12 / 22

% buried

45.5%

SASA

159.4Å²

K10

2pip (CHAIN L)

34.8% EXPOSED

SASA atoms

8 / 23

% buried

65.2%

SASA

167.7Å²

198

4okb (CHAIN A)

17.2% EXPOSED

SASA atoms

5 / 29

% buried

82.8%

SASA

7.8Å²

HFT

4oiu (CHAIN A)

15.0% EXPOSED

SASA atoms

3 / 20

% buried

85.0%

SASA

3.5Å²

DHT

2pip (CHAIN L)

14.3% EXPOSED

SASA atoms

3 / 21

% buried

85.7%

SASA

3.5Å²

TES

2q7l (CHAIN A)

14.3% EXPOSED

SASA atoms

3 / 21

% buried

85.7%

SASA

7.2Å²

198

4ok1 (CHAIN A)

13.8% EXPOSED

SASA atoms

4 / 29

% buried

86.2%

SASA

4.5Å²

198

4ojb (CHAIN A)

10.3% EXPOSED

SASA atoms

3 / 29

% buried

89.7%

SASA

3.3Å²

198

4okw (CHAIN A)

10.3% EXPOSED

SASA atoms

3 / 29

% buried

89.7%

SASA

4.8Å²

198

4okx (CHAIN A)

10.3% EXPOSED

SASA atoms

3 / 29

% buried

89.7%

SASA

3.3Å²

HFT

4ogh (CHAIN A)

10.0% EXPOSED

SASA atoms

2 / 20

% buried

90.0%

SASA

2.4Å²

HFT

4oha (CHAIN A)

10.0% EXPOSED

SASA atoms

2 / 20

% buried

90.0%

SASA

2.3Å²

HFT

4oj9 (CHAIN A)

10.0% EXPOSED

SASA atoms

2 / 20

% buried

90.0%

SASA

2.1Å²

8NH

2nw4 (CHAIN A)

9.5% EXPOSED

SASA atoms

2 / 21

% buried

90.5%

SASA

2.2Å²

DHT

2qpy (CHAIN A)

9.5% EXPOSED

SASA atoms

2 / 21

% buried

90.5%

SASA

2.3Å²

LGB

3g0w (CHAIN A)

8.3% EXPOSED

SASA atoms

2 / 24

% buried

91.7%

SASA

2.3Å²

3B6

3b65 (CHAIN A)

8.0% EXPOSED

SASA atoms

2 / 25

% buried

92.0%

SASA

2.5Å²

HYQ

1xnn (CHAIN A)

7.7% EXPOSED

SASA atoms

2 / 26

% buried

92.3%

SASA

2.1Å²

B5R

3b5r (CHAIN A)

7.1% EXPOSED

SASA atoms

2 / 28

% buried

92.9%

SASA

2.2Å²

198

1z95 (CHAIN A)

6.9% EXPOSED

SASA atoms

2 / 29

% buried

93.1%

SASA

2.2Å²

CA4

2oz7 (CHAIN A)

6.9% EXPOSED

SASA atoms

2 / 29

% buried

93.1%

SASA

2.4Å²

198

4okt (CHAIN A)

6.9% EXPOSED

SASA atoms

2 / 29

% buried

93.1%

SASA

2.4Å²

RLL

3rll (CHAIN A)

6.2% EXPOSED

SASA atoms

2 / 32

% buried

93.8%

SASA

2.2Å²

HFT

2ax6 (CHAIN A)

5.0% EXPOSED

SASA atoms

1 / 20

% buried

95.0%

SASA

1.1Å²

HFT

4oh5 (CHAIN A)

5.0% EXPOSED

SASA atoms

1 / 20

% buried

95.0%

SASA

1.1Å²

HFT

4oil (CHAIN A)

5.0% EXPOSED

SASA atoms

1 / 20

% buried

95.0%

SASA

1.2Å²

3E0

8e1a (CHAIN A)

5.0% EXPOSED

SASA atoms

1 / 20

% buried

95.0%

SASA

1.2Å²

R18

1e3g (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.2Å²

DHT

1t74 (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.2Å²

R18

1xq3 (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

2.4Å²

BHM

2ax9 (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.2Å²

DHT

2pir (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.2Å²

DHT

2piv (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.1Å²

TES

2ylo (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.1Å²

JAD

4ql8 (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.2Å²

97A

5v8q (CHAIN A)

4.8% EXPOSED

SASA atoms

1 / 21

% buried

95.2%

SASA

1.1Å²

17H

2amb (CHAIN A)

4.3% EXPOSED

SASA atoms

1 / 23

% buried

95.7%

SASA

2.1Å²

LG7

2ihq (CHAIN A)

4.3% EXPOSED

SASA atoms

1 / 23

% buried

95.7%

SASA

1.1Å²

PK1

3v4a (CHAIN A)

4.2% EXPOSED

SASA atoms

1 / 24

% buried

95.8%

SASA

1.5Å²

FHM

2axa (CHAIN A)

3.6% EXPOSED

SASA atoms

1 / 28

% buried

96.4%

SASA

1.2Å²

RLJ

3rlj (CHAIN A)

3.6% EXPOSED

SASA atoms

1 / 28

% buried

96.4%

SASA

2.2Å²

PK0

3v49 (CHAIN A)

3.6% EXPOSED

SASA atoms

1 / 28

% buried

96.4%

SASA

1.1Å²

198

4olm (CHAIN A)

3.4% EXPOSED

SASA atoms

1 / 29

% buried

96.6%

SASA

1.2Å²

ENM

2pnu (CHAIN A)

3.1% EXPOSED

SASA atoms

1 / 32

% buried

96.9%

SASA

1.2Å²

B67

3b67 (CHAIN A)

3.1% EXPOSED

SASA atoms

1 / 32

% buried

96.9%

SASA

1.0Å²

DHT

8fgy (CHAIN A)

2.0% EXPOSED

SASA atoms

1 / 51

% buried

98.0%

SASA

0.8Å²

DHT

8fh0 (CHAIN A)

2.0% EXPOSED

SASA atoms

1 / 51

% buried

98.0%

SASA

0.8Å²

ZK5

1gs4 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 27

% buried

100.0%

SASA

0.0Å²

DHT

1i37 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1i38 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t5z (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t63 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t65 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t73 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t76 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t79 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t7f (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t7m (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t7r (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1t7t (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

1xj7 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

R18

1xow (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

2am9 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2ama (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

R18

2ao6 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

FHM

2ax7 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 28

% buried

100.0%

SASA

0.0Å²

FHM

2ax8 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 28

% buried

100.0%

SASA

0.0Å²

LGD

2hvc (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 26

% buried

100.0%

SASA

0.0Å²

DHT

2pio (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2piq (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2pit (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2piu (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2piw (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2pix (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2pkl (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

2q7i (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

2q7j (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

2q7k (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

2yhd (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

2ylp (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

2ylq (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

2z4j (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

B66

3b66 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 29

% buried

100.0%

SASA

0.0Å²

B68

3b68 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 31

% buried

100.0%

SASA

0.0Å²

DHT

3l3x (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

3l3z (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

3zqt (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

TES

4hlw (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

4k7a (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

4oea (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

4oed (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

4oey (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

4oez (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

4ofr (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

4ofu (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

HFT

4oh6 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 20

% buried

100.0%

SASA

0.0Å²

51Y

5cj6 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 18

% buried

100.0%

SASA

0.0Å²

DHT

5jjm (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

5jjm (CHAIN B)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

5jjm (CHAIN C)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

5jjm (CHAIN D)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

77U

5t8e (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 17

% buried

100.0%

SASA

0.0Å²

77T

5t8j (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 18

% buried

100.0%

SASA

0.0Å²

9FG

5vo4 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 16

% buried

100.0%

SASA

0.0Å²

DHT

7ztv (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

7ztx (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

7ztz (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

7zu1 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

7zu2 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 21

% buried

100.0%

SASA

0.0Å²

DHT

8fgz (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 51

% buried

100.0%

SASA

0.0Å²

DHT

8fh1 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 51

% buried

100.0%

SASA

0.0Å²

DHT

8fh2 (CHAIN A)

0.0% EXPOSED

SASA atoms

0 / 51

% 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)