| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 18 | No |
Popular Name: Di(2-pyridyl) ketone thiosemicarbazone, 97% Di(2-pyridyl) ketone thiosemicar…
Find On: PubMed — Wikipedia — Google
CAS Number: 6839-91-4
| 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) | 0.67 | 4.55 | -14.18 | 3 | 5 | 0 | 76 | 257.322 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156-10-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other | Other | 2200 | 0.44 | Functional ≤ 10μM |
| Z80491-3-O | SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other | Other | 5200 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 2200 | 0.44 | Functional ≤ 10μM |
| Z80491 | Z80491 | SK-N-MC (Neuroepithelioma Cells) | 3520 | 0.42 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.