SW480
Target ID: CHEMBL612544
Organism: Homo sapiens
Type: CELL-LINE
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 |  |
| CANTHARIDIN | C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1 | IC50: 160.0 nM |  |
| MLN-8054 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | Activity: 39.7 % |  |
| BORTEZOMIB | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | Ki: 0.62 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.71 | 117 |  |
| [16*]c1ccc([16*])cc1 | 8.21 | 78 |  |
| [1*]C([6*])=O | 8.71 | 78 |  |
| c1ccc(NCc2cnc3ncncc3n2)cc1 | 8.21 | 39 |  |
| [4*]C[8*] | 8.21 | 39 |  |