|
Ligand Download |
||
 | ||
| Ligand Name: 2-(TRIMETHYLAMMONIUM)ETHYL THIOL | ||
| HET ID: ETM | PubChem: 37851 | |
| DrugBank: DB01803 | ChEMBL: CHEMBL136145 | |
| Canonical SMILES: SCC[N+](C)(C)C | ||
| Standard InChI: InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1 | ||
| Molecular Formula: C5H14NS+ | Mol. Weight: 120.23636 | Heavy Atoms: 7 |
| Charge: 1 | Is Chiral: False | logP: 0.6224 |
| HBD: 1 | HBA: 1 | TPSA: 38.8 |
| #Bonds: 6 | #Rotatable Bonds: 2 | Shape Complexity: 1.0 |
| Stereocomplexity: 0.0 | ||
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
| Acetylcholinesterase | P04058 (ACES_TETCF) | Tetronarce californica | 2C58 | IC50 : 4.4 nM | BindingDB | SHOW |
| Acetylcholinesterase | P04058 (ACES_TETCF) | Tetronarce californica | 2C5G | IC50 : 4.4 nM | BindingDB | SHOW |
| ChoE | Q9HUP2 (Q9HUP2_PSEAE) | Pseudomonas aeruginosa | 6UR0 |
- |
- |
SHOW |
| ChoE | Q9HUP2 (Q9HUP2_PSEAE) | Pseudomonas aeruginosa | 6UQX |
- |
- |
SHOW |
| ChoE | Q9HUP2 (Q9HUP2_PSEAE) | Pseudomonas aeruginosa | 6UQW |
- |
- |
SHOW |
| Soluble acetylcholine receptor | Q8WSF8 (Q8WSF8_APLCA) | Aplysia californica | 2XZ6 |
- |
- |
SHOW |
| ChoE | Q9HUP2 (Q9HUP2_PSEAE) | Pseudomonas aeruginosa | 6UQZ |
- |
- |
SHOW |