| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 20 | No |
Popular Name: (E)-3-(4-iodophenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one (E)-3-(4-iodophenyl)-1-(2,4,6-tr…
| 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) | 4.25 | 2.04 | -10.57 | 3 | 4 | 0 | 78 | 382.153 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 250 | 0.46 | Binding ≤ 10μM |
| MDR2-1-E | P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 250 | 0.46 | Binding ≤ 10μM |
| MDR3-1-E | P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 250 | 0.46 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 250 | 0.46 | Binding ≤ 1μM |
| MDR2_MOUSE | P21440 | P-glycoprotein 2, Mouse | 250 | 0.46 | Binding ≤ 1μM |
| MDR3_MOUSE | P21447 | P-glycoprotein 3, Mouse | 250 | 0.46 | Binding ≤ 1μM |
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 250 | 0.46 | Binding ≤ 10μM |
| MDR2_MOUSE | P21440 | P-glycoprotein 2, Mouse | 250 | 0.46 | Binding ≤ 10μM |
| MDR3_MOUSE | P21447 | P-glycoprotein 3, Mouse | 250 | 0.46 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| PPARA activates gene expression |
