Molecule Details
| InChIKey | ZKDXRFMOHZVXSG-HNNXBMFYSA-N |
|---|---|
| Compound Name | Purvalanol B |
| Canonical SMILES | CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 13 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.1 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB02733 |
|---|---|
| Drug Name | Purvalanol |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 7478 ChEBI: 49840 CHEMBL23254 ChemSpider: 395631 PDB: PVB PubChem:448991 PubChem:46505031 Therapeutic Targets Database: DNC001164 ZINC: ZINC000000582590
Target Activities (13)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O95067 | CCNB2 | Homo sapiens | Human | PF02984 PF00134 | 8.2 | IC50 | ChEMBL |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 8.2 | pIC50 | TTD_MultiTarget |
| P14635 | CCNB1 | Homo sapiens | Human | PF02984 PF00134 | 8.2 | IC50 | ChEMBL |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 8.2 | IC50 | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 8.2 | pIC50 | TTD_MultiTarget |
| P78396 | CCNA1 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 8.2 | IC50 | ChEMBL |
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q15078 | CDK5R1 | Homo sapiens | Human | PF03261 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q8WWL7 | CCNB3 | Homo sapiens | Human | PF02984 PF00134 | 8.2 | IC50 | ChEMBL |
| O96020 | CCNE2 | Homo sapiens | Human | PF02984 PF00134 | 8.1 | IC50 | ChEMBL |
| P24864 | CCNE1 | Homo sapiens | Human | PF02984 PF00134 | 8.1 | IC50 | ChEMBL |
| Q16620 | NTRK2 | Homo sapiens | Human | PF07679 PF13855 PF16920 PF01462 PF07714 | 8.0 | IC50 | ChEMBL |
| P04629 | NTRK1 | Homo sapiens | Human | PF13855 PF16920 PF07714 PF18613 | 7.3 | IC50 | ChEMBL |
DrugBank Target Actions (9)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P13945 | ADRB3 | Beta-3 adrenergic receptor | agonist | targets |
| P06493 | CDK1 | Cyclin-dependent kinase 1 | binder | targets |
| P11802 | CDK4 | Cyclin-dependent kinase 4 | binder | targets |
| P78362 | SRPK2 | SRSF protein kinase 2 | binder | targets |
| Q07785 | Q07785 | Cyclin-dependent kinase 2 homolog | binder | targets |
| P24941 | CDK2 | Cyclin-dependent kinase 2 | inhibitor | targets |
| P27361 | MAPK3 | Mitogen-activated protein kinase 3 | inhibitor | targets |
| P28482 | MAPK1 | Mitogen-activated protein kinase 1 | inhibitor | targets |
| Q00535 | CDK5 | Cyclin-dependent kinase 5 | inhibitor | targets |