| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 25th, 2004 | 30 | Yes |
Popular Name: 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-2,3-dihydro-4(1H)-quinazolinone 2-(1,3-benzodioxol-5-yl)-3-(4-te…
| 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) | 5.91 | 0.71 | -12.61 | 1 | 5 | 0 | 50 | 400.478 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 730 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 730 | 0.29 | Binding ≤ 1μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 730 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport |
