Molecule Details
| InChIKey | FAKRSMQSSFJEIM-RQJHMYQMSA-N |
|---|---|
| Compound Name | Captopril |
| Canonical SMILES | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.52 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01197 |
|---|---|
| Drug Name | Captopril |
| CAS Number | 62571-86-2 |
| Groups | approved investigational |
| ATC Codes | C09AA01 C09BA01 |
| Description | Captopril is a potent, competitive inhibitor of angiotensin-converting enzyme (ACE), the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Captopril may be us... |
Categories: ACE Inhibitors and Diuretics Agents Acting on the Renin-Angiotensin System Agents Causing Muscle Toxicity Agents causing angioedema Agents causing hyperkalemia Amino Acids Amino Acids, Cyclic Amino Acids, Peptides, and Proteins Angiotensin-Converting Enzyme Inhibitors Antihypertensive Agents Antihypertensive Agents Indicated for Hypertension Cardiovascular Agents Drugs causing inadvertant photosensitivity Enzyme Inhibitors Hypotensive Agents Imino Acids OAT1/SLC22A6 Substrates OAT1/SLC22A6 inhibitors OAT3/SLC22A8 Substrates P-glycoprotein inhibitors Photosensitizing Agents Protease Inhibitors
Cross-references: BindingDB: 21642 ChEBI: 3380 CHEMBL1560 ChemSpider: 40130 Drugs Product Database (DPD): 1983 D00251 PDB: X8Z PharmGKB: PA448780 PubChem:44093 PubChem:46506879 RxCUI: 1998 Therapeutic Targets Database: DAP000589 Wikipedia: Captopril ZINC: ZINC000000057001
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00797 | REN | Homo sapiens | Human | PF07966 PF00026 | 8.8 | Ki | ChEMBL;BindingDB |
| Q9BYF1 | ACE2 | Homo sapiens | Human | PF16959 PF01401 | 8.0 | IC50 | ChEMBL;BindingDB |
| P12821 | ACE | Homo sapiens | Human | PF01401 | 7.7 | IC50 | ChEMBL;BindingDB |
| P00734 | F2 | Homo sapiens | Human | PF00594 PF00051 PF09396 PF00089 | 7.3 | Ki | ChEMBL;BindingDB |
| P09960 | LTA4H | Homo sapiens | Human | PF09127 PF01433 PF17900 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q9K2N0 | blaVIM-2 | Pseudomonas aeruginosa | Pathogen | PF00753 | 6.2 | Kd | ChEMBL |
DrugBank Target Actions (10)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | other/unknown | carriers |
| P46663 | BDKRB1 | B1 bradykinin receptor | activator | targets |
| P08253 | MMP2 | 72 kDa type IV collagenase | inhibitor | targets |
| P09960 | LTA4H | Leukotriene A-4 hydrolase | inhibitor | targets |
| P12821 | ACE | Angiotensin-converting enzyme | inhibitor | targets |
| P14780 | MMP9 | Matrix metalloproteinase-9 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| P46059 | SLC15A1 | Solute carrier family 15 member 1 | inhibitor | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | inhibitor | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | substrate | transporters |