Molecule Details
| InChIKey | ZJLJEWROVSZOMN-GIBNYFNHSA-N |
|---|---|
| Compound Name | 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid |
| Canonical SMILES | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3c(-c4ccc(C(=O)O)cc4)cccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.78 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05106 | ITGB3 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 9.3 | IC50 | ChEMBL;BindingDB |
| P05556 | ITGB1 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 7.7 | IC50 | ChEMBL |
| P08648 | ITGA5 | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 | 7.7 | IC50 | ChEMBL;BindingDB |
| P06756 | ITGAV | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 PF00357 | 7.4 | IC50 | ChEMBL |
| P26012 | ITGB8 | Homo sapiens | Human | PF23105 PF23106 PF00362 PF17205 | 7.4 | IC50 | ChEMBL;BindingDB |
| P18564 | ITGB6 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 7.3 | IC50 | ChEMBL;BindingDB |