Serum
Target ID: CHEMBL613426
Organism: Homo sapiens
Type: TISSUE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| METHOTREXATE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ID50: 6.2 nM |  |
| EDARAVONE | CC1=NN(c2ccccc2)C(=O)C1 | PC50: 70.4 uM |  |
| AMIKACIN | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O | C50: 0.21 uM |  |
| SILDENAFIL CITRATE | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O | IC50: 2.2 nM |  |
| POLAPREZINC | NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O | KA: 1.3 uM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.21 | 86 |  |
| [3*]O[3*] | 8.66 | 52 |  |
| c1ccc(NCc2cnc3ncncc3n2)cc1 | 8.21 | 39 |  |
| [4*]C[8*] | 8.21 | 39 |  |
| [5*]N([5*])C | 8.21 | 39 |  |