| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 10th, 2009 | 23 | Yes |
Popular Name: DNC008785 DNC008785
| 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) | 4.67 | 6.35 | -85.33 | 5 | 4 | 2 | 63 | 329.831 | 5 | ↓ |
| Mid Mid (pH 6-8) | 4.67 | 5.92 | -48.44 | 4 | 4 | 1 | 62 | 328.823 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 9500 | 0.31 | Binding ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 6400 | 0.32 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 91 | 0.43 | Functional ≤ 10μM |
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 262 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 9500 | 0.31 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 100.2 | 0.43 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 262.1 | 0.40 | Functional ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 6400 | 0.32 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Voltage gated Potassium channels | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
