Molecule Details
| InChIKey | YBHILYKTIRIUTE-UHFFFAOYSA-N |
|---|---|
| Compound Name | Berberine |
| Canonical SMILES | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 11 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.75 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04115 |
|---|---|
| Drug Name | Berberine |
| CAS Number | 2086-83-1 |
| Groups | approved investigational withdrawn |
| ATC Codes | nan |
| Description | An alkaloid from Hydrastis canadensis L., Berberidaceae. It is also found in many other plants. It is relatively toxic parenterally, but has been used orally for various parasitic and fungal infections and as antidiarrheal. |
Categories: Alkaloids Benzylisoquinolines Berberine Alkaloids Heterocyclic Compounds, Fused-Ring
Cross-references: BindingDB: 50203126 ChEBI: 16118 CHEMBL295124 ChemSpider: 2263 C00757 D00092 PDB: BER PharmGKB: PA165860812 PubChem:2353 PubChem:46506051 RxCUI: 1437 Therapeutic Targets Database: DNC000385 Wikipedia: Berberine ZINC: ZINC000003779067
Target Activities (11)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P48775 | TDO2 | Homo sapiens | Human | PF03301 | 7.5 | IC50 | ChEMBL |
| Q16678 | CYP1B1 | Homo sapiens | Human | PF00067 | 7.0 | IC50 | ChEMBL;BindingDB |
| P14902 | IDO1 | Homo sapiens | Human | PF01231 | 6.6 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.4 | IC50 | ChEMBL |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| Q99720 | SIGMAR1 | Homo sapiens | Human | PF04622 | 6.3 | Ki | ChEMBL |
| P22303 | ACHE | Homo sapiens | Human | PF08674 PF00135 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q07869 | PPARA | Homo sapiens | Human | PF00104 PF00105 | 6.1 | Ki | ChEMBL |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 6.1 | Ki | ChEMBL |
| Q9S446 | srtA | Staphylococcus aureus | Pathogen | PF04203 | 8.0 | IC50 | BindingDB |
| P0A9A6 | ftsZ | Escherichia coli (strain K12) | Pathogen | PF12327 PF00091 | 7.6 | Kd | ChEMBL;BindingDB |