Molecule Details
| InChIKey | KXYAXQVLPNBUFO-ZEQRLZLVSA-N |
|---|---|
| Compound Name | (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid |
| Canonical SMILES | N=C(N)Nc1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.08 |
| 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 | 10.2 | IC50 | ChEMBL;BindingDB |
| P06756 | ITGAV | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 PF00357 | 8.8 | IC50 | ChEMBL |
| P26012 | ITGB8 | Homo sapiens | Human | PF23105 PF23106 PF00362 PF17205 | 7.4 | IC50 | ChEMBL;BindingDB |
| P08648 | ITGA5 | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 | 7.2 | IC50 | ChEMBL;BindingDB |
| P05106 | ITGB3 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 6.8 | IC50 | ChEMBL;BindingDB |