Compound | Fitting points | Interatomic distances (Å) | RMS (Å) |
abiraterone | C6C4O7 | 0.01, 0.12, 0.12 | 0.0039 |
apogossypolone | O6C2O8 | 0.04, 0.06, 0.02 | 0.0091 |
arbutin | C8C2’O9 | 0.04, 0.04, 0.08 | 0.0006 |
aspirin | O5C3’O3 | 0.12, 0.10, 0.06 | 0.0112 |
atorvastatin | N7C8O7 | 0.10, 0.10, 0.03 | 0.0092 |
auriculasin | C6C2O7 | 0.08, 0.04, 0.05 | 0.0084 |
cordycepin | N7C4’C2’ | 0.02, 0.03, 0.04 | 0.0034 |
emodin | C2N3O7 | 0.05, 0.05, 0.01 | 0.0034 |
mefloquine | C3’C2’C2 | 0.05, 0.06, 0.09 | 0.0047 |
piperine | C2C3’O8 | 0.04, 0.01, 0.05 | 0.0036 |
piperlongumine | O5O3C5 | 0.12, 0.12, 0.04 | 0.0074 |
pipernonaline | C4C2O7 | 0.09, 0.08, 0.05 | 0.0072 |
psoralidin | C4’C3’O8 | 0.09, 0.10, 0.14 | 0.0059 |
psoralidin | C2C4C6 | 0.05, 0.06, 0.01 | 0.0051 |
rottlerin | C6C5O3 | 0.05, 0.02, 0.03 | 0.0034 |
RY10-4 | N9C1’O3 | 0.04, 0.05, 0.02 | 0.0070 |
sunitinib | C6C2O8 | 0.09, 0.10, 0.12 | 0.0102 |
withaferin A | N1C2O7 | 0.10, 0.07, 0.05 | 0.0012 |
11-ketotestosterone | O6C6O7 | 0.13, 0.13, 0.07 | 0.0084 |
11-ketotestosterone | C8N9C2’ | 0.10, 0.05, 0.05 | 0.0008 |
11-ketotestosterone | C4’C1’C2 | 0.06, 0.05, 0.01 | 0.0040 |
11-ketodihydrotestosterone | N9C1’O3 | 0.07, 0.07, 0.05 | 0.0097 |
11-ketodihydrotestosterone. | O6C6O7 | 0.11, 0.14, 0.18 | 0.0061 |
11-β-hydroxyandrostenedione | O6C6O7 | 0.07, 0.10, 0.07 | 0.0054 |
11-β-hydroxyandrostenedione | C4’C1’C2 | 0.02, 0.06, 0.05 | 0.0066 |
17β-estradiol | C4’C3’C2 | 0.12, 0.13, 0.04 | 0.0149 |
17β-estradiol | C3’C2’C2 | 0.09, 0.11, 0.08 | 0.0158 |
17β-estradiol | O3C2’C5 | 0.02, 0.05, 0.03 | 0.0047 |
17β-estradiol | O8C3’C2 | 0.09, 0.08, 0.09 | 0.0132 |
17β-estradiol | O3C3’C5 | 0.07, 0.12, 0.05 | 0.0121 |
2-hydroxyestrone | C4’C1’C2 | 0.04, 0.02, 0.03 | 0.0042 |
2-hydroxyestrone | C2C4’O8 | 0.05, 0.08, 0.11 | 0.0147 |
2-hydroxyestrone | C2’C3’O6 | 0.09, 0.14, 0.07 | 0.0136 |
2-hydroxyestrone | O3C2’C5 | 0.09, 0.08, 0.03 | 0.0114 |
2-methoxyestradiol | N9C1’O3 | 0.07, 0.05, 0.05 | 0.0061 |
2-methoxyestradiol | C4’C2’C2 | 0.02, 0.02, 0.01 | 0.0023 |
27-hydroxycholesterol | C3’C2’O6 | 0.02, 0.02, 0.04 | 0.0001 |
3-α-DHP | C4’C1’C2 | 0.03, 0.06, 0.03 | 0.0001 |
3-α-DHP | C6C5C2’ | 0.08, 0.09, 0.04 | 0.0119 |
4-hydroxyestrone | C3’C2’C2 | 0.08, 0.10, 0.07 | 0.0147 |
4-hydroxyestrone | C4’C3’C2 | 0.11, 0.13, 0.03 | 0.0143 |
4-hydroxyestrone | O7C3’O6 | 0.07, 0.07, 0.01 | 0.0067 |
4-hydroxyestrone | N9C1O3 | 0.03, 0.06, 0.04 | 0.0020 |
4-hydroxyestrone | O8C3’C2 | 0.18, 0.15, 0.12 | 0.0203 |
4-pregnene | C3’C2’C5 | 0.11, 0.11, 0.06 | 0.0183 |
5-androstenediol | N9C1’O3 | 0.07, 0.06, 0.05 | 0.0067 |
5-androstenediol | O6C6O7 | 0.18, 0.03, 0.16 | 0.0041 |
5-α-DHP | C4’C2’C2 | 0.08, 0.05, 0.03 | 0.0008 |
androstenedione | O6C6O7 | 0.09, 0.11, 0.04 | 0.0069 |
cortisol | O6C6O8 | 0.05, 0.06, 0.02 | 0.0034 |
cortisol | O3O8C2 | 0.01, 0.04, 0.04 | 0.0019 |
cortisol | O8O3C6 | 0.08, 0.04, 0.10 | 0.0048 |
cortisol | C6C5C2’ | 0.08, 0.04, 0.04 | 0.0065 |
dexamethasone | O6C2O3 | 0.05, 0.02, 0.05 | 0.0011 |
dexamethasone | O5O3O6 | 0.08, 0.11, 0.03 | 0.0112 |
DHEA | O6C1’C3’ | 0.08, 0.11, 0.02 | 0.0015 |
DHEA | C3’C2’O6 | 0.02, 0.02, 0.04 | 0.0010 |
DHEA | C4C2’C1’ | 0.07, 0.11, 0.10 | 0.0062 |
progesterone | O6C6O8 | 0.10, 0.10, 0.09 | 0.0054 |
progesterone | O5C4’C2 | 0.06, 0.07, 0.04 | 0.0116 |
progesterone | C6C5C2’ | 0.06, 0.06, 0.01 | 0.0067 |
progesterone | C4’C1’C2 | 0.04, 0.06, 0.02 | 0.0020 |
pregnanolone | C6C5C2’ | 0.07, 0.04, 0.03 | 0.0060 |
testosterone | N9C1’O3 | 0.07, 0.06, 0.05 | 0.0074 |
testosterone | C4’C2’C2 | 0.05, 0.02, 0.04 | 0.0028 |
testosterone | O6C6O7 | 0.10, 0.10, 0.07 | 0.0065 |