Molecule Details
| InChIKey | CYOLRNSRVHAZDY-XYFYQEOVSA-N |
|---|---|
| Compound Name | (2S)-2-{[(2R)-1-{[(4S,7R,10S,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide |
| Canonical SMILES | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.57 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P47901 | AVPR1B | Homo sapiens | Human | PF00001 | 9.6 | Ki | ChEMBL;BindingDB |
| P37288 | AVPR1A | Homo sapiens | Human | PF00001 PF08983 | 7.4 | Ki | ChEMBL;BindingDB |
| P30559 | OXTR | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P30518 | AVPR2 | Homo sapiens | Human | PF00001 | 6.6 | Ki | ChEMBL;BindingDB |