Molecule Details
| InChIKey | JZCWLJDSIRUGIN-UHFFFAOYSA-N |
|---|---|
| Compound Name | Berzosertib |
| Canonical SMILES | CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 16 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.58 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11794 |
|---|---|
| Drug Name | Berzosertib |
| CAS Number | 1232416-25-9 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Berzosertib (VX-970) has been used in trials studying the treatment of Ovarian Neoplasms, Ovarian Serous Tumor, Adult Solid Neoplasm, Advanced Solid Tumor, and Advanced Solid Neoplasm, among others. |
Cross-references: BindingDB: 350085 ChEBI: 131166 CHEMBL3989870 ChemSpider: 30773968 PDB: A1EIE PubChem:59472121 PubChem:347828143 ZINC: ZINC000096170459
Target Activities (16)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P20848 | SERPINA2 | Homo sapiens | Human | PF00079 | 9.7 | IC50 | ChEMBL |
| Q13535 | ATR | Homo sapiens | Human | PF02259 PF02260 PF23593 PF25030 PF25032 PF00454 PF08064 | 9.7 | Ki | ChEMBL;BindingDB |
| P35916 | FLT4 | Homo sapiens | Human | PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 8.1 | Ki | ChEMBL;BindingDB |
| P80192 | MAP3K9 | Homo sapiens | Human | PF07714 PF14604 | 7.8 | Ki | ChEMBL;BindingDB |
| Q92630 | DYRK2 | Homo sapiens | Human | PF00069 | 7.6 | Ki | ChEMBL;BindingDB |
| Q12866 | MERTK | Homo sapiens | Human | PF00041 PF00047 PF13927 PF07714 | 7.5 | Ki | ChEMBL;BindingDB |
| P49840 | GSK3A | Homo sapiens | Human | PF00069 | 7.5 | Ki | ChEMBL;BindingDB |
| P10721 | KIT | Homo sapiens | Human | PF00047 PF07714 | 7.4 | Ki | ChEMBL;BindingDB |
| Q13315 | ATM | Homo sapiens | Human | PF02259 PF02260 PF00454 PF11640 | 7.4 | IC50 | ChEMBL;BindingDB |
| P36888 | FLT3 | Homo sapiens | Human | PF00047 PF07714 | 7.3 | Ki | ChEMBL;BindingDB |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 7.2 | Ki | ChEMBL;BindingDB |
| P27986 | PIK3R1 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 6.8 | Ki | ChEMBL;BindingDB |
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 6.8 | Ki | ChEMBL |
| P49841 | GSK3B | Homo sapiens | Human | PF00069 | 6.8 | Ki | ChEMBL;BindingDB |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.8 | Ki | ChEMBL;BindingDB |
| P43405 | SYK | Homo sapiens | Human | PF07714 PF00017 | 6.7 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| Q13535 | ATR | Serine/threonine-protein kinase ATR | inhibitor | targets |