Molecule Details
| InChIKey | WINQUAHGULGZED-YTEPHYKOSA-N |
|---|---|
| Compound Name | (3S)-3-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-[(2S)-2-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21,45-bis(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-30-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-24-(1H-imidazol-5-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27,36-di(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid |
| Canonical SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.92 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q05901 | CHRNB3 | Homo sapiens | Human | PF02931 PF02932 | 9.0 | IC50 | ChEMBL |
| Q15825 | CHRNA6 | Homo sapiens | Human | PF02931 PF02932 | 8.3 | IC50 | ChEMBL |
| P17787 | CHRNB2 | Homo sapiens | Human | PF02931 PF02932 | 8.1 | IC50 | ChEMBL;BindingDB |
| P32297 | CHRNA3 | Homo sapiens | Human | PF02931 PF02932 | 7.3 | IC50 | ChEMBL;BindingDB |
| P30926 | CHRNB4 | Homo sapiens | Human | PF02931 PF02932 | 6.9 | IC50 | ChEMBL |