Molecule Details
| InChIKey | XFILPEOLDIKJHX-QYZOEREBSA-N |
|---|---|
| Compound Name | Batimastat |
| Canonical SMILES | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 12 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.44 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03880 |
|---|---|
| Drug Name | Batimastat |
| CAS Number | 130370-60-4 |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: Amino Acids Amino Acids, Aromatic Amino Acids, Cyclic Amino Acids, Peptides, and Proteins Antineoplastic Agents Enzyme Inhibitors Metalloendopeptidases, antagonists & inhibitors Protease Inhibitors Sulfur Compounds
Cross-references: BindingDB: 50063918 ChEBI: 195398 CHEMBL279786 ChemSpider: 4515033 D03061 PDB: BAT PubChem:5362422 PubChem:46505727 Therapeutic Targets Database: DNC000274 Wikipedia: Batimastat ZINC: ZINC000003789788
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9ULZ9 | MMP17 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 9.4 | pIC50 | TTD_MultiTarget |
| P08253 | MMP2 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 9.3 | pIC50 | TTD_MultiTarget |
| P14780 | MMP9 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 9.2 | IC50 | ChEMBL;BindingDB |
| P08254 | MMP3 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 9.1 | IC50 | ChEMBL;BindingDB |
| P03956 | MMP1 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 9.0 | IC50 | ChEMBL;BindingDB |
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 8.6 | IC50 | ChEMBL;BindingDB |
| P50281 | MMP14 | Homo sapiens | Human | PF11857 PF00045 PF00413 PF01471 | 8.5 | IC50 | ChEMBL;BindingDB |
| P09237 | MMP7 | Homo sapiens | Human | PF00413 PF01471 | 8.4 | IC50 | ChEMBL;BindingDB |
| P45452 | MMP13 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.3 | IC50 | ChEMBL;BindingDB |
| P06734 | FCER2 | Homo sapiens | Human | PF00059 | 7.0 | IC50 | ChEMBL;BindingDB |
| P22894 | MMP8 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 6.2 | IC50 | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 8.3 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (6)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P22894 | MMP8 | Neutrophil collagenase | binder | targets |
| P39900 | MMP12 | Macrophage metalloelastase | binder | targets |
| P51512 | MMP16 | Matrix metalloproteinase-16 | binder | targets |
| Q9UKQ2 | Q9UKQ2 | Disintegrin and metalloproteinase domain-containing protein 28 | binder | targets |
| Q9UNA0 | ADAMTS5 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | binder | targets |
| P08254 | MMP3 | Stromelysin-1 | modulator | targets |