Table 1. e00087

Table 1. The structure and experimental affinity value of the compounds used towards the progesterone receptor (see figs. 1-2). Selection of a particular variant of the ligand-receptor complex after docking.

N	IC₅₀	log(RBI)	RBA (as in source)	log(RBA_pr)	Ref.	Scaf. (fig.1)	R1	R2	R3	R4	Double bond	Select by orientations (rank by MM-PBSA)
1			1	0.000	[6]	1	Me	H, H	-			1
2			0.021	-1.678	[6]	1	Me	H, H	-CHMe-(CH₂)₃-			1
3			0.0057	-2.244	[6]	1	Me	H, H	-CH₂-CMe=CMe-CH₂-			ND
4			0.25	-0.602	[6]	1	Me	H, αMe	-(CH₂)₄-			1
5			0.0138	-1.860	[6]	1	CH₂OH	H, H	-(CH₂)₄-			1
6			0.93	-0.032	[6]	1	Me	H, H	-(CH₂)₄-			1
7			0.122	-0.914	[6]	1	CHO	H, H	-(CH₂)₄-			1
8			0.041	-1.387	[6]	1	CH₂-O-C(₆)	H, H	-(CH₂)₄-			ND
9			0.0021	-2.678	[6]	1	CH=NO(CH₂)₃CO₂Me	H, H	-(CH₂)₄-			ND
10			0.019	-1.721	[6]	1	CH=CH₂	H, H	-(CH₂)₄-			1
11			0.027	-1.569	[6]	1	CH₂-CH₃	H, H	-(CH₂)₄-			1
12			0.0001	-4.000	[6]	1	Me	(Z)NO(CH₂)₃CO₂Me	-(CH₂)₄-			ND
13			0.86	-0.066	[6]	1	H	H, H	-CH₂-CH=CH-CH₂-			2
14			0.4	-0.398	[6]	1	Me	H, H	-CH₂-CH=CH-CH₂-			2
15			0.12	-0.921	[6]	2	H	=O	H	Me	4,5; 6,7	1
16			0.003	-2.523	[6]	2	H	OH	H	=O		ND
17			0.63	-0.201	[6]	2	H	=O	H	H	1,2	1
18			0.39	-0.409	[6]	2	H	=O	H	H	6,7	1
19			0.001	-3.000	[6]	2	H	=O	βH	H	1,2	1
20			0.0001	-4.000	[6]		Fig. 2
21			2.17	0.336	[6]		Fig. 2
22			0.19	-0.721	[6]	2	H	H	H	H	4,5	1
23			0.001	-3.000	[6]	2	H	H	αH	H		1
24			0.07	-1.155	[6]	2	H	H	βH	H		1
25			0.003	-2.523	[6]		Fig. 2
26			0.0012	-2.921	[6]		Fig. 2
27			0.32	-0.495	[6]	2	H	=O	H	H	1,2	1
28			1.2	0.933	[9]	3	Me	H	-			3
29			0.17	0.084	[9]	3	OMe	H	-			1
30			0.22	0.196	[9]	3	CH₂Cl	H	-			ND
31			0.71	0.705	[9]	3	Et	H	-			ND
32			0.37	0.422	[9]	3	CH₂CH₂Cl	H	-			1
33			0.4	0.456	[9]	3	CH=CH₂	H	-			3
34			0.79	0.751	[9]	3	C≡CH	H	-			ND
35			0.01	-1.146	[9]	3	CH₂OCH₃	H	-			ND
36			0.16	0.058	[9]	3	OMe	αCH₃	-			3
37			0.21	0.176	[9]	3	CN	H	-			ND
38			0.08	-0.243	[9]	3	CH=CH₂	αCH₃	-			ND
39			0.003	-1.669	[9]	3	CH₂OCH₃	αCH₃	-			ND
40			0.05	-0.447	[9]	3	CN	αCH₃	-			ND
41			0.13	-0.032	[9]	3	CHF₂	H	-			ND
42			0.41	0.467	[9]	3	Me	αCH₃	-			ND
43			0.25	0.252	[9]	3	C≡CH	αCH₃	-			ND
44			0.15	0.030	[9]	3	H	αCH₃	-			ND
45			0.25	0.252	[9]	3	H	H	-			3
46			0.19	0.133	[9]	3	Et	αCH₃	-			ND
47			0.3	0.331	[9]	4	CH₂	αCH₃	-			2
48			0.06	-0.368	[9]	4	(E)CH(CH₂)₃CH₃	αCH₃	-			ND
49			0.98	0.845	[9]	4	(E)CHCH₃	H	-			1
50			1.07	0.883	[9]	4	CH₂	H	-			1
51			0.34	0.385	[9]	4	(E)CHF	H	-			1
52			1.9	1.133	[9]	4	(Z)CHF	H	-			1
53			0.03	-0.669	[9]	5	H	Me	-			2
54			0.005	-1.447	[9]	5	Me	H	-			2
55			0.03	-0.669	[9]	5	H	H	-			3
56			0.32	0.359	[9]	6	H	H	Et			1
57			0.16	0.058	[9]	6	Me	H	C≡CH			1
58			0.12	-0.067	[9]	6	H	H	CH₂CH(CH₃)₂			ND
59			0.16	0.058	[9]	6	H	H	CH=CH₂			2
60			0.27	0.285	[9]	6	H	Me	CH₂CH=CH₂			2
61			1.82	1.114	[9]	7	H, H	Et	-			1
62			2.2	1.196	[9]	7	CH₂	Me	-			1
63			0.49	0.544	[9]	7	H, H	Me	-			1
64			32	2.359	[9]	7	CH₂	Et	-			2
65			1.91	1.135	[9]	8	CH₂	H, H	-			1
66			0.02	-0.845	[9]	8	H, H	CH₂	-			1
67			0.03	-0.669	[9]	8	H, H	αH, βCH₃	-			ND
68			0.8	0.757	[9]	9	H, H	H, H	-			3
69			0.1	-0.146	[9]	10	Et	-	-			1
70			0.14	0.000	[9]	10	Me	-	-			1
71			1.29	0.964	[9]	11	Et	H	OH			ND
72			0.36	0.410	[9]	11	H	Me	H			ND
73			0.55	0.594	[9]	12	Me	OC(O)CH₃	-			1
74			1	0.854	[9]	12	R¹=R²=R³=R⁵=H R⁴=Et R⁶=OH
75			0.14	0.000	[9]	12	H	H	-			1
76			1.82	1.114	[9]	12	R¹=R²=R⁴=R⁶=H R³=Me R⁵=OC(O)CH₃					ND
77			1.12	0.903	[9]	12	R¹=F R²=Me R³=OH R⁴=R⁶=H R⁵=OC(O)CH₃					2
78			0.06	-0.368	[9]	Fig. 2
79			0.39	0.445	[9]	Fig. 2
80			0.32	0.359	[9]	Fig. 2
81			0.045	-0.493	[9]	Fig. 2
82			0.41	0.467	[9]	Fig. 2
83			0.5	0.553	[9]	Fig. 2
84	783	3.42			[10]	13	H	H	-			1
85	750	3.4			[10]	13	F	H	-			1
86	79	2.42			[10]	13	F	F	-			3
87	38	2.1			[10]	13	CN	H	-			1
88	30	2			[10]	13	CN	F	-			1
89	42	2.15			[10]	13	NO₂	H	-			1
90	70	2.37			[10]	13	NO₂	F	-			2

Note. RBA_pr – value RBA relatively progesterone