Molecule Details
| InChIKey | OJCFZTVYDSKXNM-GXSJLCMTSA-N |
|---|---|
| Compound Name | N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine |
| Canonical SMILES | C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.02 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08040 |
|---|---|
| Drug Name | Kelatorphan |
| CAS Number | 92175-57-0 |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: Amino Acids, Peptides, and Proteins Analgesics Central Nervous System Agents Oligopeptides Peptides Peripheral Nervous System Agents Sensory System Agents
Cross-references: BindingDB: 92500 CHEMBL85320 ChemSpider: 110501 PDB: KEL PubChem:123982 PubChem:99444511 Wikipedia: Kelatorphan ZINC: ZINC000006020153
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08473 | MME | Homo sapiens | Human | PF01431 PF05649 | 8.8 | Ki | ChEMBL |
| P09960 | LTA4H | Homo sapiens | Human | PF09127 PF01433 PF17900 | 8.2 | IC50 | ChEMBL |
| P42892 | ECE1 | Homo sapiens | Human | PF01431 PF05649 | 8.1 | IC50 | ChEMBL |
| P0DPD8 | EEF1AKMT4-ECE2 | Homo sapiens | Human | PF13649 PF01431 PF05649 | 6.6 | IC50 | BindingDB |
| P00800 | npr | Bacillus thermoproteolyticus | Pathogen | PF07504 PF03413 PF01447 PF02868 | 8.5 | IC50 | ChEMBL |