Molecule Details
| InChIKey | RHWKPHLQXYSBKR-BMIGLBTASA-N |
|---|---|
| Compound Name | Dolutegravir |
| Canonical SMILES | C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.59 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08930 |
|---|---|
| Drug Name | Dolutegravir |
| CAS Number | 1051375-16-6 |
| Groups | approved investigational |
| ATC Codes | J05AR29 J05AR27 J05AJ03 J05AR13 J05AR25 J05AR21 |
| Description | Dolutegravir is an HIV-1 integrase inhibitor that blocks the strand transfer step of the integration of the viral genome into the host cell (INSTI).[A7514] The effect of this drug has no homology in human host cells, which gives it excellent tolerability and minimal toxicity.[A31342] Dolutegravir wa... |
Categories: Anti-HIV Agents Anti-Infective Agents Anti-Retroviral Agents Antiinfectives for Systemic Use Antiviral Agents Antivirals for Systemic Use Antivirals used in combination for the treatment of HIV infections BCRP/ABCG2 Substrates Direct Acting Antivirals Enzyme Inhibitors HIV Integrase Inhibitors Heterocyclic Compounds, Fused-Ring Human Immunodeficiency Virus Integrase Strand Transfer Inhibitor Integrase Inhibitors MATE 1 Inhibitors MATE inhibitors OAT1/SLC22A6 inhibitors OAT3/SLC22A8 Inhibitors OCT2 Inhibitors P-glycoprotein substrates UGT1A1 Substrates UGT1A3 substrates UGT1A9 Substrates
Cross-references: BindingDB: 50062551 ChEBI: 76010 CHEMBL1229211 ChemSpider: 25051637 Drugs Product Database (DPD): 21556 D10066 PDB: DLU PharmGKB: PA166114961 PubChem:54726191 PubChem:175427161 RxCUI: 1433868 Wikipedia: Dolutegravir ZINC: ZINC000058581064
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q5BJF2 | TMEM97 | Homo sapiens | Human | PF05241 | 7.7 | Ki | ChEMBL;BindingDB |
| Q7ZJM1 | pol | Human immunodeficiency virus type 1 | Pathogen | PF00552 PF02022 PF00665 | 7.9 | IC50 | ChEMBL |
| Q76353 | Human immunodeficiency virus type 1 | Pathogen | PF00552 PF02022 PF00665 | 7.2 | IC50 | BindingDB |
DrugBank Target Actions (14)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | alpha1-acid glycoprotein | binder | carriers |
| P02768 | ALB | Albumin | binder | carriers |
| O60656 | O60656 | UDP-glucuronosyltransferase 1A9 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | substrate | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | substrate | enzymes |
| P35503 | P35503 | UDP-glucuronosyltransferase 1A3 | substrate | enzymes |
| Q7ZJM1 | pol | Gag-Pol polyprotein | inhibitor | targets |
| P03366 | gag-pol | Gag-Pol polyprotein | modulator | targets |
| O15244 | SLC22A2 | Solute carrier family 22 member 2 | inhibitor | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | inhibitor | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | inhibitor | transporters |
| Q96FL8 | SLC47A1 | Multidrug and toxin extrusion protein 1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |