Molecule Details
| InChIKey | JZRWCGZRTZMZEH-UHFFFAOYSA-N |
|---|---|
| Compound Name | Thiamine |
| Canonical SMILES | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.28 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00152 |
|---|---|
| Drug Name | Thiamine |
| CAS Number | 70-16-6 |
| Groups | approved investigational nutraceutical vet_approved |
| ATC Codes | A11DA01 |
| Description | Thiamine or thiamin, also known as vitamin B1, is a colorless compound with the chemical formula C12H17N4OS. It is soluble in water and insoluble in alcohol. Thiamine decomposes if heated. Thiamine was first discovered by Umetaro Suzuki in Japan when researching how rice bran cured patients of Berib... |
Categories: Alimentary Tract and Metabolism Diet, Food, and Nutrition Food Growth Substances Micronutrients OCT1 substrates OCT2 Inhibitors Physiological Phenomena Pyrimidines Sulfur Compounds Thiazoles Vitamin B Complex Vitamins
Cross-references: BindingDB: 50373877 ChEBI: 18385 CHEMBL1547 ChemSpider: 1098 Drugs Product Database (DPD): 5040 C00378 D08580 PDB: VIB PharmGKB: PA451652 PubChem:1130 PubChem:46507321 RxCUI: 10454 Therapeutic Targets Database: DAP000870 Wikipedia: Thiamine ZINC: ZINC000000049153
Target Activities (4)
DrugBank Target Actions (12)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P13584 | CYP4B1 | Cytochrome P450 4B1 | inducer | enzymes |
| O75356 | O75356 | Nucleoside diphosphate phosphatase ENTPD5 | substrate | enzymes |
| Q9BU02 | Q9BU02 | Thiamine-triphosphatase | substrate | enzymes |
| Q9H3S4 | Q9H3S4 | Thiamine pyrophosphokinase 1 | substrate | enzymes |
| P0AFG8 | P0AFG8 | Pyruvate dehydrogenase E1 component | cofactor | targets |
| Q9H3S4 | Q9H3S4 | Thiamine pyrophosphokinase 1 | substrate | targets |
| O15244 | SLC22A2 | Solute carrier family 22 member 2 | inhibitor | transporters |
| O76082 | O76082 | Organic cation/carnitine transporter 2 | inhibitor | transporters |
| O15245 | SLC22A1 | Solute carrier family 22 member 1 | substrate | transporters |
| O60779 | O60779 | Thiamine transporter 1 | substrate | transporters |
| Q9BZV2 | Q9BZV2 | Thiamine transporter 2 | substrate | transporters |