| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 28th, 2005 | 14 | No |
Popular Name: 3-(Quinolin-2-yl)acrylaldehyde 3-(Quinolin-2-yl)acrylaldehyde
Find On: PubMed — Wikipedia — Google
CAS Number: [190834-40-3]
| 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) | 2.38 | 1.03 | -13.88 | 0 | 2 | 0 | 29 | 183.21 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 2.38 | 1.15 | -34.82 | 1 | 2 | 1 | 31 | 184.218 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50417-3-O | Leishmania Infantum (cluster #3 Of 4), Other | Other | 2000 | 0.57 | Functional ≤ 10μM |
| Z50457-2-O | Leishmania Amazonensis (cluster #2 Of 3), Other | Other | 4000 | 0.54 | Functional ≤ 10μM |
| Z50466-2-O | Trypanosoma Cruzi (cluster #2 Of 8), Other | Other | 5000 | 0.53 | Functional ≤ 10μM |
| Z50587-3-O | Homo Sapiens (cluster #3 Of 9), Other | Other | 9000 | 0.50 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50587 | Z50587 | Homo Sapiens | 9000 | 0.50 | Functional ≤ 10μM |
| Z50457 | Z50457 | Leishmania Amazonensis | 4000 | 0.54 | Functional ≤ 10μM |
| Z50417 | Z50417 | Leishmania Infantum | 2000 | 0.57 | Functional ≤ 10μM |
| Z50466 | Z50466 | Trypanosoma Cruzi | 5000 | 0.53 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.