Molecule Details
| InChIKey | DKWNMCUOEDMMIN-PKOBYXMFSA-N |
|---|---|
| Compound Name | Melagatran |
| Canonical SMILES | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.46 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB13616 |
|---|---|
| Drug Name | Melagatran |
| CAS Number | 159776-70-2 |
| Groups | investigational |
| ATC Codes | B01AE04 |
| Description | nan |
Categories: Amines Anticoagulants Antithrombins Azetines Benzene Derivatives Benzyl Compounds Blood and Blood Forming Organs Enzyme Inhibitors Hematologic Agents Protease Inhibitors Serine Protease Inhibitors
Cross-references: BindingDB: 29388 ChEBI: 43966 CHEMBL266349 ChemSpider: 159822 D07143 PDB: MEL Wikipedia: Ximelagatran ZINC: ZINC000003809827
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P07477 | PRSS1 | Homo sapiens | Human | PF00089 | 8.1 | IC50 | ChEMBL |
| P07478 | PRSS2 | Homo sapiens | Human | PF00089 | 8.1 | IC50 | ChEMBL |
| P35030 | PRSS3 | Homo sapiens | Human | PF00089 | 8.1 | IC50 | ChEMBL |
| P00734 | F2 | Homo sapiens | Human | PF00594 PF00051 PF09396 PF00089 | 8.1 | IC50 | ChEMBL;BindingDB |
| P00747 | PLG | Homo sapiens | Human | PF00051 PF00024 PF00089 | 6.2 | Ki | ChEMBL;BindingDB |
| P00750 | PLAT | Homo sapiens | Human | PF00008 PF00039 PF00051 PF00089 | 6.0 | Ki | ChEMBL;BindingDB |