Molecule Details
| InChIKey | CUGMKURPXUMGSV-PHOGTTDVSA-N |
|---|---|
| Compound Name | (2R)-2-[[(2R)-2-[[2-[[2-[[2-[[(2S)-2-[[(7R,10S,13S,16S,22S,25S,28S,31R,34S,37S,45S,48S,51R)-51-acetamido-45-benzyl-10-[(2S)-butan-2-yl]-34-(4-carbamimidamidobutyl)-13-(carboxymethyl)-48-(hydroxymethyl)-22,25,37-tris[(4-hydroxyphenyl)methyl]-9,12,15,21,24,27,30,33,36,39,44,47,50-tridecaoxo-28-propan-2-yl-5,53,58-trithia-8,11,14,20,23,26,29,32,35,38,43,46,49-tridecazapentacyclo[29.25.3.13,55.016,20.040,43]hexaconta-1(56),2,55(60)-triene-7-carbonyl]amino]propanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid |
| Canonical SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.02 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P03952 | KLKB1 | Homo sapiens | Human | PF00024 PF00089 | 9.6 | Ki | ChEMBL;BindingDB |
| P03951 | F11 | Homo sapiens | Human | PF00024 PF00089 | 6.3 | Ki | ChEMBL;BindingDB |
| Q9Y337 | KLK5 | Homo sapiens | Human | PF00089 | 6.1 | Ki | ChEMBL;BindingDB |
| Q9UKR3 | KLK13 | Homo sapiens | Human | PF00089 | 6.1 | Ki | ChEMBL;BindingDB |