| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 28 | Yes |
Popular Name: 1-[5-hydroxy-2-[(2S)-2-hydroxy-3-(1-piperidyl)propoxy]phenyl]-3-phenyl-propan-1-one 1-[5-hydroxy-2-[(2S)-2-hydroxy-3…
| 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) | 3.58 | 9.2 | -43.36 | 3 | 5 | 1 | 71 | 384.496 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1727 | 0.29 | Binding ≤ 10μM |
| Z80066-1-O | CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other | Other | 2300 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 1727 | 0.29 | Binding ≤ 10μM |
| Z80066 | Z80066 | CCRF-CEM/VCR-1000 | 2300 | 0.28 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport |
