Molecule Details
| InChIKey | IWJSQELMWLOYSO-LWSSLDFYSA-N |
|---|---|
| Compound Name | (4-R-(4-Alpha,6-beta,7-beta)-hexahydro-5,6-DI(hydroxy)-1,3-DI(allyl)-4,7-bisphenylmethyl)-2H-1,3-diazepinone |
| Canonical SMILES | C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 2 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.31 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB06910 |
|---|---|
| Drug Name | [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 152 CHEMBL284314 ChemSpider: 393590 PDB: 216 PubChem:446158 PubChem:99443381 ZINC: ZINC000003786324
Target Activities (2)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P03367 | gag-pol | Human immunodeficiency virus type 1 group M subtype B (isolate BRU/LAI) | Pathogen | PF00540 PF19317 PF00552 PF02022 PF00075 PF00665 PF00077 PF00078 PF06815 PF06817 PF00098 | 8.3 | Ki | BindingDB |
| Q72874 | pol | Human immunodeficiency virus type 1 | Pathogen | PF00077 | 8.3 | Ki | ChEMBL |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P04585 | gag-pol | Gag-Pol polyprotein | binder | targets |