NO.

MOL_ID

对接分数

(kcal/mol)

Cas号

分子量

HBA

HBD

logp

nRB

K_i

(nmol∙L⁻¹)

ligand

鱼藤酮

−9.4

83-79-4

396.16

6

0

3.96

3

127.71

M1

T6817

−11.0

522-17-8

371.97

6

0

2.341

2

8.57

M2

T5S1000

−10.6

97938-30-2

395.97

6

4

4.05

6

16.83

M3

TN1774

−10.5

52801-22-6

303.98

4

2

2.834

3

19.93

M4

T3931

−10.4

31524-62-6

303.98

4

2

2.494

3

23.60

M5

T3056

−10.4

19879-30-2

315.98

4

2

2.815

4

23.60

M6

T3846

−10.4

19879-32-4

303.98

4

0

2.494

3

23.60

M7

T8188

−10.3

477-49-6

391.96

8

0

0.999

4

27.94

M8

T3S0136

−10.3

20784-60-5

315.98

4

2

3.613

6

27.94

M9

T5703

−10.3

34539-65-6

347.97

6

2

2.343

6

27.94

M10

T4586

−10.3

5162-01-6

347.97

6

2

2.343

6

27.94

M11

T3S2344

−10.1

24502-79-2

347.97

6

2

2.343

6

39.16

M12

T4S0999

−10.1

70872-29-6

331.97

5

2

2.734

4

39.16

M13

T4S1545

−10.0

51020-87-2

303.98

4

0

3.738

3

46.37

M14

T6S1543

−9.8

2680-81-1

303.98

4

1

3.490

4

65.00

M15

T5S0993

−9.8

34981-26-5

407.97

6

3

4.371

7

65.00

M16

T6S0525

−9.7

24211-30-1

283.97

5

3

1.152

1

76.95

M17

T3373

−9.7

5058-13-9

307.97

5

0

2.794

4

76.95

M18

T5S2350

−9.6

69091-17-4

403.96

8

2

2.203

9

91.11

M19

T5S0229

−9.5

480-43-3

271.97

5

2

1.111

2

107.87

M20

T3777

−9.5

73069-27-9

363.96

7

0

2.770

5

107.87

M21

T5S2343

−9.5

24502-78-1

311.97

6

2

1.465

5

107.87