Molecule Details
| InChIKey | XLANGJRVQABTFO-CAOCKLPOSA-N |
|---|---|
| Compound Name | (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid |
| Canonical SMILES | COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.4 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05556 | ITGB1 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 9.1 | IC50 | ChEMBL |
| P08648 | ITGA5 | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 | 9.1 | IC50 | ChEMBL;BindingDB |
| P05106 | ITGB3 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 8.4 | IC50 | ChEMBL;BindingDB |
| P06756 | ITGAV | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 PF00357 | 8.0 | IC50 | ChEMBL |
| P18084 | ITGB5 | Homo sapiens | Human | PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 7.5 | IC50 | ChEMBL;BindingDB |