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| Stem definition | Drug id | CAS RN |
|---|---|---|
| beta-adrenoreceptor antagonists | 243 | 68377-92-4 |
| Molecule | Description |
|---|---|
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Synonyms:
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AKT3,ALK,AURKA,AXL,BRAF,CAMK2B,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,IRAK1,ITK,JAK2,MAP2K6,MAP3K21,MAP3K7,MAP4K1,MAP4K3,MAPK10,MAPK7,MET,NTRK2,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PIK3CD,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,TEK,TTK,ULK1 | 46 | |||
| kinase-selectivity-class | ACVR2B,BRAF,CAMK2D,CDK4,CLK4,DYRK1B,EIF2AK3,GRK2,IRAK1,IRAK3,MAP2K6,MAP3K21,MAP3K7,MAPK7,PDK1,SIK2,SIK3,STK33,TEK,TTK,ULK1 | 21 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
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| Source | Code | Description |
|---|---|---|
| MeSH PA | D000317 | Adrenergic alpha-Antagonists |
| MeSH PA | D000319 | Adrenergic beta-Antagonists |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018663 | Adrenergic Agents |
| MeSH PA | D018674 | Adrenergic Antagonists |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.81 | acidic |
| pKa2 | 9.91 | Basic |
| pKa3 | 1.09 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | GPCR | Ki | 9.74 | CHEMBL | |||||
| Beta-2 adrenergic receptor | GPCR | Ki | 9.26 | CHEMBL |
| ID | Source |
|---|---|
| D07465 | KEGG_DRUG |
| C0104221 | UMLSCUI |
| CHEBI:135569 | CHEBI |
| CHEMBL93298 | ChEMBL_ID |
| DB09204 | DRUGBANK_ID |
| C024523 | MESH_SUPPLEMENTAL_RECORD_UI |
| 2239 | PUBCHEM_CID |
| 5215 | INN_ID |
| 394E3P3B99 | UNII |
| 68377-91-3 | SECONDARY_CAS_RN |
| 008153 | NDDF |
| 008154 | NDDF |
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