Molecule Details
| InChIKey | IWNWXPRWSFWNMU-GYSAZADJSA-N |
|---|---|
| Compound Name | H-Gly-Gly-Val-D-Cys(1)-Pro-Lys-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly-Ala-D-Cys(1)-Ile-Cys(2)-Arg-Gly-Asn-Gly-Tyr-D-Cys(3)-Gly-Ser-Gly-Ser-Asp-OH |
| Canonical SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.61 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P07477 | PRSS1 | Homo sapiens | Human | PF00089 | 9.8 | Ki | ChEMBL;BindingDB |
| P07478 | PRSS2 | Homo sapiens | Human | PF00089 | 9.8 | Ki | ChEMBL |
| P35030 | PRSS3 | Homo sapiens | Human | PF00089 | 9.8 | Ki | ChEMBL |
| P00747 | PLG | Homo sapiens | Human | PF00051 PF00024 PF00089 | 7.5 | Ki | ChEMBL;BindingDB |
| P00748 | F12 | Homo sapiens | Human | PF00008 PF00039 PF00040 PF00051 PF00089 | 6.1 | Ki | ChEMBL;BindingDB |