Molecule Details
| InChIKey | MEZLKOACVSPNER-GFCCVEGCSA-N |
|---|---|
| Compound Name | Selegiline |
| Canonical SMILES | C#CCN(C)[C@H](C)Cc1ccccc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.84 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01037 |
|---|---|
| Drug Name | Selegiline |
| CAS Number | 14611-51-9 |
| Groups | approved vet_approved |
| ATC Codes | N04BD01 |
| Description | A selective, irreversible inhibitor of Type B monoamine oxidase. It is used in newly diagnosed patients with Parkinson's disease. It may slow progression of the clinical disease and delay the requirement for levodopa therapy. It also may be given with levodopa upon onset of disability. (From AMA Dru... |
Categories: Agents that produce hypertension Agents that reduce seizure threshold Amines Anti-Dyskinesia Agents Anti-Parkinson Drugs Antidepressive Agents Antidepressive Agents Indicated for Depression Central Nervous System Agents Central Nervous System Depressants Compounds used in a research, industrial, or household setting Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2A6 Inhibitors Cytochrome P-450 CYP2A6 Inhibitors (strength unknown) Cytochrome P-450 CYP2A6 Substrates Cytochrome P-450 CYP2B6 Inhibitors Cytochrome P-450 CYP2B6 Inhibitors (strength unknown) Cytochrome P-450 CYP2B6 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (weak) Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Dopamine Agents Enzyme Inhibitors Ethylamines Hypotensive Agents Monoamine Oxidase A Inhibitors for interaction with Monoamine Oxidase A substrates Monoamine Oxidase B Inhibitors Monoamine Oxidase Inhibitors Nervous System Neuroprotective Agents P-glycoprotein inhibitors Phenethylamines Protective Agents Psychotropic Drugs Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin Agents Serotonin Modulators
Cross-references: BindingDB: 15579 ChEBI: 9086 CHEMBL972 ChemSpider: 24930 Drugs Product Database (DPD): 1294 C07245 D03731 PharmGKB: PA451316 PubChem:26757 PubChem:46507655 RxCUI: 9639 Therapeutic Targets Database: DAP000579 Wikipedia: Selegiline ZINC: ZINC000019632633
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P27338 | MAOB | Homo sapiens | Human | PF01593 | 7.7 | IC50 | ChEMBL;BindingDB |
| P21397 | MAOA | Homo sapiens | Human | PF01593 | 7.2 | IC50 | ChEMBL;BindingDB |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.6 | IC50 | ChEMBL |
| P37840 | SNCA | Homo sapiens | Human | PF01387 | 6.6 | IC50 | ChEMBL;BindingDB |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
DrugBank Target Actions (16)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inhibitor | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | inhibitor | enzymes |
| P11509 | CYP2A6 | Cytochrome P450 2A6 | inhibitor | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11509 | CYP2A6 | Cytochrome P450 2A6 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P25103 | TACR1 | Substance-P receptor | antagonist | targets |
| P21397 | MAOA | Amine oxidase [flavin-containing] A | inhibitor | targets |
| P27338 | MAOB | Amine oxidase [flavin-containing] B | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |