Caspase-9
Target ID: CHEMBL2273
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| FALDAPREVIR | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O | IC50: 3.0 nM |  |
| BORTEZOMIB | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | Ki: 0.62 nM |  |
| DELANZOMIB | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O | IC50: 3.8 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [1*]C([6*])=O | 8.79 | 91 |  |
| [5*]N[5*] | 8.79 | 91 |  |
| [16*]c1ccccc1 | 8.9 | 64 |  |
| [4*][C@@H](CC(C)C)B(O)O | 8.9 | 64 |  |
| O=C(NCCc1ccccc1)c1cnccn1 | 9.21 | 39 |  |