Molecule Details
| InChIKey | ATFDKOLABYIYCC-INIZCTEOSA-N |
|---|---|
| Compound Name | 5-((3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl)-6-methylpyrimidine-2,4-diamine |
| Canonical SMILES | COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.63 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07142 |
|---|---|
| Drug Name | 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-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: 50298810 CHEMBL576960 ChemSpider: 24639403 PDB: 53T PubChem:44144379 PubChem:99443613 ZINC: ZINC000045299453
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P00374 | DHFR | Homo sapiens | Human | PF00186 | 6.1 | IC50 | BindingDB |
| Q6FPH0 | Candida glabrata (strain ATCC 2001 / BCRC 20586 / JCM 3761 / NBRC 0622 / NRRL Y-65 / CBS 138) | Pathogen | PF00186 | 9.3 | IC50 | BindingDB | |
| P22906 | DFR1 | Candida albicans | Pathogen | PF00186 | 7.8 | IC50 | ChEMBL;BindingDB |
| P0A017 | folA | Staphylococcus aureus | Pathogen | PF00186 | 7.4 | IC50 | BindingDB |
DrugBank Target Actions (2)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| A0A0M3KKX1 | A0A0M3KKX1 | Dihydrofolate reductase | binder | targets |
| P00374 | DHFR | Dihydrofolate reductase | binder | targets |