Molecule Details
| InChIKey | HOCBJBNQIQQQGT-LJQANCHMSA-N |
|---|---|
| Compound Name | (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol |
| Canonical SMILES | CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.6 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08463 |
|---|---|
| Drug Name | (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50154937 CHEMBL518800 ChemSpider: 8400205 PDB: RC8 PubChem:10224714 PubChem:99444934 ZINC: ZINC000016052807
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P24864 | CCNE1 | Homo sapiens | Human | PF02984 PF00134 | 7.2 | IC50 | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 7.2 | IC50 | ChEMBL;BindingDB |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 6.8 | IC50 | ChEMBL |
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q15078 | CDK5R1 | Homo sapiens | Human | PF03261 | 6.7 | IC50 | ChEMBL;BindingDB |
| O60563 | CCNT1 | Homo sapiens | Human | PF00134 PF21797 | 6.6 | IC50 | ChEMBL;BindingDB |
| P50750 | CDK9 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 6.1 | IC50 | ChEMBL;BindingDB |
| P14635 | CCNB1 | Homo sapiens | Human | PF02984 PF00134 | 6.1 | IC50 | ChEMBL |
| P0DTD1 | rep | Severe acute respiratory syndrome coronavirus 2 | Pathogen | PF13087 PF16251 PF11501 PF12379 PF12124 PF11633 PF06471 PF06460 PF09401 PF20631 PF20633 PF20632 PF19215 PF19216 PF19219 PF19211 PF19218 PF16348 PF19217 PF19213 PF08716 PF08717 PF08710 PF08715 PF06478 PF01661 PF05409 PF00680 | 6.1 | IC50 | ChEMBL |