e00072 Таблица 2.

Таблица 2. Антагонисты ацетилхолиновых мускариновых рецепторов.

№

CHEMBL ID

Compound name

M1

M2

M3

M4

Reference

Result of docking and primary selection

pK_i

pK_d

pIC₅₀

pK_i

pK_d

pIC₅₀

pK_i

pK_d

pIC₅₀

pK_i

pK_d

pIC₅₀

M1

M2

M3

M4

1

CHEMBL168067

4-DAMP

9.2

8.3

9.3

8.9

[9]

1

1

1

1

2

CHEMBL1194325

aclidinium

9.8

[9]

1

1

N/D

1

3

<unknown>

AE9C90CB

9.7

8.6

9.9

9.5

[9]

1

1

1

1

4

<unknown>

AFDX384

7.5

8.2

7.2

8.0

[9]

1

1

1

1

5

CHEMBL43383

AQ-RA 741

7.2

8.4

7.2

7.8

[9]

1

WRONG

1

N/D

6

CHEMBL517712

atropine

8.5

7.8

8.9

[9]

1

1

1

1

7

CHEMBL1101

biperiden

9.3

8.2

8.4

8.6

[9]

1

1

N/D

N/D

8

CHEMBL620

clidinium

9.6

[9]

1

1

1

1

9

CHEMBL1346

darifenacin

7.5

7.0

8.6

7.3

[9]

N/D

1

1

1

10

CHEMBL1123

dicyclomine

9.1

9.0

[9]

1

1

1

1

11

CHEMBL1201335

glycopyrrolate

9.9

9.3

9.6

9.8

[9]

1

1

N/D

12

<unknown>

guanylpirenzepine

7.3

5.3

6.2

6.2

[9]

1

WRONG

1

1

13

CHEMBL277642

himbacine

6.7

7.9

6.9

7.9

[9]

1

WRONG

1

WRONG

14

CHEMBL1621597

ipratropium

9.3

[9]

N/D

1

1

1

15

<unknown>

ML381

[9]

N/D

1

N/D

N/D

16

CHEMBL17045

otenzepad

6.2

6.7

6.1

7.0

[9]

N/D

WRONG

1

1

17

CHEMBL1231

oxybutynin

8.6

7.7

8.8

8.7

[9]

1

1

1

1

18

CHEMBL9967

pirenzepine

7.8

6.0

6.5

7.0

[9]

1

1

1

1

19

CHEMBL1180725

propantheline

9.7

9.5

10.0

[9]

1

WRONG

1

1

20

CHEMBL1187846

scopolamine

9.0

[9]

1

1

N/D

N/D

21

CHEMBL1734

solifenacin

7.6

6.9

7.7

6.8

[9]

1

1

1

1

22

CHEMBL1900528

tiotropium

9.6

9.9

9.5

[9]

1

1

1

1

23

CHEMBL1382

tolterodine

8.5

8.4

8.4

8.3

[9]

1

1

1

1

24

CHEMBL1490

trihexyphenidyl

8.9

[9]

1

1

N/D

1

25

CHEMBL1200604

tropicamide

7.5

[9]

1

1

1

1

26

<unknown>

UH-AH 37

8.6

7.3

8.1

8.3

[9]

1

WRONG

1

WRONG

27

CHEMBL1187833

umeclidinium

9.8

9.8

10.2

10.3

[9]

1

1

1

1

28

CHEMBL1628667

VU0255035

7.8

6.2

6.1

5.9

[9]

1

1

1

1

29

CHEMBL45454

8.1

8.1

8.8

8.2

[10]

1

1

1

1

30

CHEMBL220393

8.8

8.8

8.3

8.7

[10]

1

1

1

1

31

CHEMBL222259

9.1

9.1

9.0

9.2

[10]

1

1

1

1

32

CHEMBL375851

8.5

8.5

8.3

8.5

[10]

1

1

1

1

33

CHEMBL376057

9.1

9.1

9.2

9.1

[10]

1

1

1

1

34

CHEMBL219786

9.0

9.0

9.5

9.1

[10]

1

1

1

1

35

CHEMBL375969

9.3

9.3

9.1

9.3

[10]

1

1

1

1

36

CHEMBL376897

9.8

9.0

9.9

9.8

[10]

1

1

1

1

37

CHEMBL376870

9.0

9.8

8.7

9.0

[10]

1

1

1

1

38

CHEMBL219825

8.3

8.3

8.8

8.9

[10]

1

1

1

1

39

CHEMBL375073

8.6

8.6

8.6

8.7

[10]

1

1

1

1

40

CHEMBL376255

8.4

8.4

8.8

8.9

[10]

1

1

1

1

41

CHEMBL385328

8.6

8.6

9.0

8.6

[10]

1

1

1

1

42

CHEMBL373515

8.3

8.3

8.3

8.5

[10]

1

1

1

1

Примечание: N/D – докинг не нашёл решения; WRONG – найденное докингом решение противоречит укладке аналогов, либо лежит, в основном, не в общем месте связывания.

№	CHEMBL ID	Compound name	M1			M2			M3			M4			Reference	Result of docking and primary selection
№	CHEMBL ID	Compound name	pK_i	pK_d	pIC₅₀	pK_i	pK_d	pIC₅₀	pK_i	pK_d	pIC₅₀	pK_i	pK_d	pIC₅₀	Reference	M1	M2	M3	M4
1	CHEMBL168067	4-DAMP	9.2			8.3			9.3			8.9			[9]	1	1	1	1
2	CHEMBL1194325	aclidinium									9.8				[9]	1	1	N/D	1
3	<unknown>	AE9C90CB	9.7			8.6			9.9			9.5			[9]	1	1	1	1
4	<unknown>	AFDX384	7.5			8.2			7.2			8.0			[9]	1	1	1	1
5	CHEMBL43383	AQ-RA 741	7.2			8.4			7.2			7.8			[9]	1	WRONG	1	N/D
6	CHEMBL517712	atropine	8.5			7.8			8.9						[9]	1	1	1	1
7	CHEMBL1101	biperiden		9.3			8.2			8.4			8.6		[9]	1	1	N/D	N/D
8	CHEMBL620	clidinium							9.6						[9]	1	1	1	1
9	CHEMBL1346	darifenacin	7.5			7.0			8.6			7.3			[9]	N/D	1	1	1
10	CHEMBL1123	dicyclomine	9.1						9.0						[9]	1	1	1	1
11	CHEMBL1201335	glycopyrrolate			9.9			9.3			9.6			9.8	[9]	1	1		N/D
12	<unknown>	guanylpirenzepine	7.3			5.3			6.2			6.2			[9]	1	WRONG	1	1
13	CHEMBL277642	himbacine	6.7			7.9			6.9			7.9			[9]	1	WRONG	1	WRONG
14	CHEMBL1621597	ipratropium							9.3						[9]	N/D	1	1	1
15	<unknown>	ML381													[9]	N/D	1	N/D	N/D
16	CHEMBL17045	otenzepad		6.2		6.7			6.1				7.0		[9]	N/D	WRONG	1	1
17	CHEMBL1231	oxybutynin	8.6			7.7			8.8			8.7			[9]	1	1	1	1
18	CHEMBL9967	pirenzepine	7.8			6.0			6.5			7.0			[9]	1	1	1	1
19	CHEMBL1180725	propantheline	9.7			9.5			10.0						[9]	1	WRONG	1	1
20	CHEMBL1187846	scopolamine	9.0												[9]	1	1	N/D	N/D
21	CHEMBL1734	solifenacin	7.6			6.9			7.7			6.8			[9]	1	1	1	1
22	CHEMBL1900528	tiotropium	9.6			9.9			9.5						[9]	1	1	1	1
23	CHEMBL1382	tolterodine	8.5			8.4			8.4			8.3			[9]	1	1	1	1
24	CHEMBL1490	trihexyphenidyl	8.9												[9]	1	1	N/D	1
25	CHEMBL1200604	tropicamide							7.5						[9]	1	1	1	1
26	<unknown>	UH-AH 37	8.6			7.3			8.1			8.3			[9]	1	WRONG	1	WRONG
27	CHEMBL1187833	umeclidinium	9.8			9.8			10.2			10.3			[9]	1	1	1	1
28	CHEMBL1628667	VU0255035	7.8			6.2			6.1			5.9			[9]	1	1	1	1
29	CHEMBL45454		8.1			8.1			8.8			8.2			[10]	1	1	1	1
30	CHEMBL220393		8.8			8.8			8.3			8.7			[10]	1	1	1	1
31	CHEMBL222259		9.1			9.1			9.0			9.2			[10]	1	1	1	1
32	CHEMBL375851		8.5			8.5			8.3			8.5			[10]	1	1	1	1
33	CHEMBL376057		9.1			9.1			9.2			9.1			[10]	1	1	1	1
34	CHEMBL219786		9.0			9.0			9.5			9.1			[10]	1	1	1	1
35	CHEMBL375969		9.3			9.3			9.1			9.3			[10]	1	1	1	1
36	CHEMBL376897		9.8			9.0			9.9			9.8			[10]	1	1	1	1
37	CHEMBL376870		9.0			9.8			8.7			9.0			[10]	1	1	1	1
38	CHEMBL219825		8.3			8.3			8.8			8.9			[10]	1	1	1	1
39	CHEMBL375073		8.6			8.6			8.6			8.7			[10]	1	1	1	1
40	CHEMBL376255		8.4			8.4			8.8			8.9			[10]	1	1	1	1
41	CHEMBL385328		8.6			8.6			9.0			8.6			[10]	1	1	1	1
42	CHEMBL373515		8.3			8.3			8.3			8.5			[10]	1	1	1	1