| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 26 | Yes |
Popular Name: 2-[2-(3-methoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]aniline 2-[2-(3-methoxyphenyl)ethyl]-N-[…
| 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) | 5.19 | 11.09 | -6.58 | 1 | 3 | 0 | 30 | 347.458 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2-2-E | ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.28 | Binding ≤ 10μM |
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 480 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 480 | 0.34 | Binding ≤ 1μM |
| ABCG2_HUMAN | Q9UNQ0 | ATP-binding Cassette Sub-family G Member 2, Human | 7000 | 0.28 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 480 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Iron uptake and transport |
