Molecule Details
| InChIKey | BTAFTKGHXXQLHC-ORFBVSJDSA-N |
|---|---|
| Compound Name | (S)-5-Benzylsulfanyl-3-(2-{3-[(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amino]-2-oxo-2H-pyrazin-1-yl}-butyrylamino)-4-oxo-pentanoic acid |
| Canonical SMILES | CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.37 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P29466 | CASP1 | Homo sapiens | Human | PF00619 PF00656 | 8.6 | IC50 | ChEMBL;BindingDB |
| P55210 | CASP7 | Homo sapiens | Human | PF00656 | 8.5 | IC50 | BindingDB |
| P42574 | CASP3 | Homo sapiens | Human | PF00656 | 8.3 | IC50 | ChEMBL;BindingDB |
| Q14790 | CASP8 | Homo sapiens | Human | PF01335 PF00656 | 8.1 | IC50 | BindingDB |