Molecule Details
| InChIKey | BSJOIRBVGVDOJC-NXKSLHRISA-N |
|---|---|
| Compound Name | (S)-3-({8-[(1H-Benzoimidazol-2-ylamino)-methyl]-1-oxa-2-aza-spiro[4.5]dec-2-ene-3-carbonyl}-amino)-2-(2,4,6-trimethyl-benzenesulfonyl)-propionic acid |
| Canonical SMILES | Cc1cc(C)c(S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(CCC(CNc4nc5ccccc5[nH]4)CC3)C2)C(=O)O)c(C)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.5 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08648 | ITGA5 | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 | 6.8 | IC50 | ChEMBL;BindingDB |
| P05556 | ITGB1 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 6.4 | IC50 | ChEMBL;BindingDB |
| P06756 | ITGAV | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 PF00357 | 6.4 | IC50 | ChEMBL |