Molecule Details
| InChIKey | KQTBMWSEIIBSGS-KDWADUSMSA-N |
|---|---|
| Compound Name | (3S,6S,9R,10aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide |
| Canonical SMILES | CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.71 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13490 | BIRC2 | Homo sapiens | Human | PF00653 PF00619 PF21290 PF13920 | 8.4 | IC50 | ChEMBL;BindingDB |
| Q13489 | BIRC3 | Homo sapiens | Human | PF00653 PF00619 PF21290 PF13920 | 8.1 | IC50 | ChEMBL;BindingDB |
| P98170 | XIAP | Homo sapiens | Human | PF00653 PF21290 PF13920 | 6.7 | IC50 | ChEMBL;BindingDB |