Molecule Details
| InChIKey | QVXYJVHNRPNRJL-HNNXBMFYSA-N |
|---|---|
| Compound Name | 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine |
| Canonical SMILES | COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.75 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07141 |
|---|---|
| Drug Name | 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50298814 CHEMBL575218 ChemSpider: 24636429 PDB: 53S PubChem:44144378 PubChem:99443612 ZINC: ZINC000045299615
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q6FPH0 | Candida glabrata (strain ATCC 2001 / BCRC 20586 / JCM 3761 / NBRC 0622 / NRRL Y-65 / CBS 138) | Pathogen | PF00186 | 9.2 | IC50 | BindingDB | |
| P22906 | DFR1 | Candida albicans | Pathogen | PF00186 | 7.7 | IC50 | ChEMBL;BindingDB |
| P0A017 | folA | Staphylococcus aureus | Pathogen | PF00186 | 6.4 | IC50 | BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P00374 | DHFR | Dihydrofolate reductase | binder | targets |