| PubChem CID | SMILES | Binding energy(kCal/mol) | Ki (Kd) (M) | IC50 (EC50) (μM) | Links |
|---|---|---|---|---|---|
| 22171862 | C1CC2=C1C3=CC=CC=C23 | -8.0 | 1.35E-6 | 1.35E0 |
|
| 21202630 | C1CC2C1C3=CC=CC=C23 | -7.9 | 1.60E-6 | 1.60E0 |
|
| 45084042 | CC1C=CC(C=C1)C(=O)N | -7.8 | 1.89E-6 | 1.89E0 |
|
| 12586592 | CC(=O)OC1C2CC3CC1C3C2 | -7.7 | 2.24E-6 | 2.24E0 |
|
| 86306285 | C([C@@H](C(C(F)(F)F)C(F)(F)F)O)C(=O)O | -7.7 | 2.24E-6 | 2.24E0 |
|
| 89362865 | C=C1CCC2C1C3=CC=CC=C3OC2 | -7.7 | 2.24E-6 | 2.24E0 |
|
| 3015790 | C1=CC=C(C(=C1)O)OC(=O)N | -7.6 | 2.65E-6 | 2.65E0 |
|
| 22939957 | CC1CC1C2=CC=CC=C2O | -7.6 | 2.65E-6 | 2.65E0 |
|
| 123264162 | C1CC2C1C3=CC=CC=C3O2 | -7.6 | 2.65E-6 | 2.65E0 |
|
| 13092026 | C1=CC=C(C(=C1)C2C(=O)NC(=O)O2)N | -7.6 | 2.65E-6 | 2.65E0 |
|
| 16699325 | C1=CC2C=C(C=C2C=C1)C(=O)O | -7.6 | 2.65E-6 | 2.65E0 |
|
| 13269093 | C1=CC=C(C(=C1)O)OC(=O)O | -7.5 | 3.14E-6 | 3.14E0 |
|
| 14689355 | C1CC2C3C1C3C4=CC=CC=C24 | -7.5 | 3.14E-6 | 3.14E0 |
|
| 91578497 | C1=CC=C(C(=C1)O)ONO | -7.5 | 3.14E-6 | 3.14E0 |
|
| 21866442 | C1=CC=C2C(=C1)C=CN=NO2 | -7.5 | 3.14E-6 | 3.14E0 |
|
| 69726893 | C([C@@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)ON)O)O)O)O | -7.5 | 3.14E-6 | 3.14E0 |
|
| 53420328 | C1=CC=C(C=C1)S(=O)(=O)NNN | -7.4 | 3.71E-6 | 3.71E0 |
|
| 14116206 | C1CC2CC3=CC=CC=C3C2C=C1 | -7.4 | 3.71E-6 | 3.71E0 |
|
| 96125788 | CC1=CC(=C(C=C1)O)C[C@@H](C(=O)O)O | -7.4 | 3.71E-6 | 3.71E0 |
|
| 87551868 | C1=CC2C=C(C2C=C1)C(=O)N | -7.4 | 3.71E-6 | 3.71E0 |
|
| 87842741 | C1=CC=C2C(C=CC2=C1)C(=O)NO | -7.3 | 4.40E-6 | 4.40E0 |
|
| 92840239 | C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)C(=O)O | -7.3 | 4.40E-6 | 4.40E0 |
|
| 556747 | CC1=CC2CC=CCC2C1 | -7.3 | 4.40E-6 | 4.40E0 |
|
| 72551437 | C[C@H]([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O | -7.3 | 4.40E-6 | 4.40E0 |
|
| 60095506 | C1=CC=C(C(=C1)O)OOSN | -7.3 | 4.40E-6 | 4.40E0 |
|
| 6421254 | C1CC2CC3=CC=CC=C3C2C1 | -7.3 | 4.40E-6 | 4.40E0 |
|
| 67254952 | CC1=CC(=C(C=C1)O)C[C@@H](C(=O)O)N | -7.3 | 4.40E-6 | 4.40E0 |
|
| 29005337 | C([C@@H](C(=O)O)N)C(C(F)F)(F)F | -7.3 | 4.40E-6 | 4.40E0 |
|
| 428882 | CC(=O)OC1C2CC3C1C3C2 | -7.3 | 4.40E-6 | 4.40E0 |
|
| 13679632 | C1C2C=CC(C13CC(=O)O3)O2 | -7.3 | 4.40E-6 | 4.40E0 |
|
| 11083932 | C1CC1C2=CC=CC=C2O | -7.3 | 4.40E-6 | 4.40E0 |
|
| 129738993 | C1=CC2=C3C(=C1)OC3=NC2=O | -7.3 | 4.40E-6 | 4.40E0 |
|
| 13226111 | C1C=CC(C2C1CC(=O)O2)O | -7.3 | 4.40E-6 | 4.40E0 |
|
| 13253247 | C1CC2C1CC3=CC=CC=C23 | -7.3 | 4.40E-6 | 4.40E0 |
|
| 18994491 | C1=CC=C(C(=C1)O)OP(O)O | -7.3 | 4.40E-6 | 4.40E0 |
|
| 19860311 | CCCC1C2=CC=C1C=C2 | -7.2 | 5.21E-6 | 5.21E0 |
|
| 15474146 | C1C=CCC2C1C2=C3C=CC=C3 | -7.2 | 5.21E-6 | 5.21E0 |
|
| 123152211 | C1CC2CC3=CCCC=C3C2C1 | -7.2 | 5.21E-6 | 5.21E0 |
|
| 12451646 | CC(=O)C[C@H]1CCCC[C@@H]1O | -7.2 | 5.21E-6 | 5.21E0 |
|
| 12463222 | C1=CC=C(C=C1)S(=O)(=O)ONN | -7.2 | 5.21E-6 | 5.21E0 |
|
| 13069070 | CCC1CC2=CC=CC=C12 | -7.2 | 5.21E-6 | 5.21E0 |
|
| 131863773 | C1C2=C3C(=CC=C2)C1=CN3 | -7.2 | 5.21E-6 | 5.21E0 |
|
| 134179516 | C1CC2C1C3=CC=CC=C3N2 | -7.2 | 5.21E-6 | 5.21E0 |
|
| 134451583 | CC(C1=CC(=O)C=CC1=O)OO | -7.2 | 5.21E-6 | 5.21E0 |
|
| 134824526 | C([C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)[18F])O)O)O | -7.2 | 5.21E-6 | 5.21E0 |
|
| 134824527 | C([C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)F)O)O)O | -7.2 | 5.21E-6 | 5.21E0 |
|
| 117126936 | C1=CC=C(C(=C1)O)OCCON | -7.2 | 5.21E-6 | 5.21E0 |
|
| 91335133 | C1=CC=C(C(=C1)O)OCC=N | -7.2 | 5.21E-6 | 5.21E0 |
|
| 91348254 | CC([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O | -7.2 | 5.21E-6 | 5.21E0 |
|
| 91414537 | C1=CC=C(C(=C1)O)ON=N | -7.2 | 5.21E-6 | 5.21E0 |
|
| 1 st/rd/th, 1462 pages, 73073 entries | |||||