| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 5th, 2009 | 34 | Yes |
Popular Name: 1-[2-[(2S)-3-(4-benzyl-1-piperidyl)-2-hydroxy-propoxy]phenyl]-3-phenyl-propan-1-one 1-[2-[(2S)-3-(4-benzyl-1-piperid…
| 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) | 5.75 | 16.53 | -47.79 | 2 | 4 | 1 | 51 | 458.622 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 259 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 259 | 0.27 | Binding ≤ 1μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 259 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport |
