Molecule Details
| InChIKey | YBSJFWOBGCMAKL-UHFFFAOYSA-N |
|---|---|
| Compound Name | Dabigatran |
| Canonical SMILES | Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.27 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB14726 |
|---|---|
| Drug Name | Dabigatran |
| CAS Number | 211914-51-1 |
| Groups | approved investigational |
| ATC Codes | nan |
| Description | Dabigatran is the active form of the orally bioavailable prodrug [dabigatran etexilate]. |
Categories: Anticoagulants Antithrombins Benzimidazoles Direct factor Xa inhibitors Enzyme Inhibitors Factor Xa Inhibitors Hematologic Agents Heterocyclic Compounds, Fused-Ring Protease Inhibitors Pyridines Serine Protease Inhibitors Thrombin Inhibitors
Cross-references: BindingDB: 50112086 ChEBI: 70752 CHEMBL48361 ChemSpider: 187412 D09707 PDB: 4CC RxCUI: 1546356 Wikipedia: Dabigatran ZINC: ZINC000001910616
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00734 | F2 | Homo sapiens | Human | PF00594 PF00051 PF09396 PF00089 | 8.3 | IC50 | ChEMBL;BindingDB |
| P07477 | PRSS1 | Homo sapiens | Human | PF00089 | 7.3 | Ki | ChEMBL;BindingDB |
| P07478 | PRSS2 | Homo sapiens | Human | PF00089 | 7.3 | Ki | ChEMBL |
| P35030 | PRSS3 | Homo sapiens | Human | PF00089 | 7.3 | Ki | ChEMBL |
| P05981 | HPN | Homo sapiens | Human | PF09272 PF00089 | 6.1 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00734 | F2 | Prothrombin | inhibitor | targets |