Molecule Details
| InChIKey | AQTZITKPGZRNPV-HBIGXWQSSA-N |
|---|---|
| Compound Name | US9605022, Example 16 |
| Canonical SMILES | COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc(cc2)C[C@@H](C#N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc1cc2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.56 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P98170 | XIAP | Homo sapiens | Human | PF00653 PF21290 PF13920 | 8.7 | IC50 | ChEMBL;BindingDB |
| Q13490 | BIRC2 | Homo sapiens | Human | PF00653 PF00619 PF21290 PF13920 | 8.7 | IC50 | ChEMBL |
| Q13489 | BIRC3 | Homo sapiens | Human | PF00653 PF00619 PF21290 PF13920 | 8.4 | IC50 | ChEMBL;BindingDB |