| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 31 | Yes |
Popular Name: elvitegravir elvitegravir
Find On: PubMed — Wikipedia — Google
CAS Numbers: 697761-98-1 , [697761-98-1]
| 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) | 3.59 | 10.77 | -65.17 | 1 | 6 | -1 | 92 | 446.882 | 7 | ↓ |
| Hi High (pH 8-9.5) | 1.93 | 11.38 | -50.45 | 3 | 7 | 1 | 74 | 352.466 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | Integrase | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 7 | 0.37 | Binding ≤ 10μM |
| Z50607-3-O | Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other | Other | 900 | 0.27 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 1 | 0.41 | Functional ≤ 10μM |
| Z80295-2-O | MT4 (Lymphocytes) (cluster #2 Of 8), Other | Other | 1 | 0.41 | Functional ≤ 10μM |
| Z80295-1-O | MT4 (Lymphocytes) (cluster #1 Of 1), Other | Other | 2120 | 0.26 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 7.2 | 0.37 | Binding ≤ 1μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 7.2 | 0.37 | Binding ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 1 | 0.41 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.21 | 0.44 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 0.9 | 0.41 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 2120 | 0.26 | ADME/T ≤ 10μM |
