| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2011 | 30 | Yes |
Popular Name: Dolutegravir Dolutegravir
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1051375-16-6 , 1051375-19-9 , [1051375-16-6]
1051375-16-6; D10066; Dolutegravir (USAN)
1051375-19-9; D10113; Dolutegravir sodium (USAN)
Dolutegravir (USAN); Dolutegravir Sodium (USAN)
| 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) | 0.92 | 4.68 | -15.82 | 2 | 8 | 0 | 101 | 419.384 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.92 | 5.63 | -58.42 | 1 | 8 | -1 | 104 | 418.376 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | Integrase | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 38 | 0.35 | Functional ≤ 10μM |
| Z50658-1-O | Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other | Other | 1 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.26 | 0.45 | Functional ≤ 10μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 0.8 | 0.42 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.