| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 20th, 2011 | 21 | Yes |
Popular Name: 1-[(2R,4S)-4-(3,4-dichlorophenyl)tetralin-2-yl]-N-methyl-methanamine 1-[(2R,4S)-4-(3,4-dichlorophenyl…
| 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) | 5.20 | 10.95 | -46.35 | 2 | 1 | 1 | 17 | 321.271 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 1610 | 0.39 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 72 | 0.48 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 125 | 0.46 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 9 | 0.54 | Binding ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7690 | 0.34 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 41 | 0.49 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 125 | 0.46 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 72 | 0.48 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 9 | 0.54 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 125 | 0.46 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1610 | 0.39 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 72 | 0.48 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 9 | 0.54 | Binding ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 7690 | 0.34 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 41 | 0.49 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Dopamine clearance from the synaptic cleft | |
| Fatty acids | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Voltage gated Potassium channels | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
