| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 23 | Yes |
Popular Name: Cocaethylene Cocaethylene
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.24 | 3.43 | -42.14 | 1 | 5 | 1 | 57 | 318.393 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-4-E | HERG (cluster #4 Of 5), Eukaryotic | Eukaryotes | 1202 | 0.36 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.30 | Binding ≤ 10μM |
| SC6A3-2-E | Dopamine Transporter (cluster #2 Of 3), Eukaryotic | Eukaryotes | 130 | 0.42 | Binding ≤ 10μM |
| SC6A3-2-E | Dopamine Transporter (cluster #2 Of 3), Eukaryotic | Eukaryotes | 195 | 0.41 | Binding ≤ 10μM |
| SC6A4-4-E | Serotonin Transporter (cluster #4 Of 4), Eukaryotic | Eukaryotes | 5801 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 195 | 0.41 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 195 | 0.41 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1202.26443 | 0.36 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 10000 | 0.30 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 5801 | 0.32 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Voltage gated Potassium channels |
