| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 22nd, 2011 | 36 | Yes |
| 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) | 2.41 | 8.27 | -60.44 | 4 | 8 | 1 | 101 | 492.644 | 7 | ↓ |
| Hi High (pH 8-9.5) | 2.41 | 7.89 | -17.01 | 3 | 8 | 0 | 99 | 491.636 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NPCL1-1-E | Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7000 | 0.20 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NPCL1_HUMAN | Q9UHC9 | Niemann-Pick C1-like Protein 1, Human | 7000 | 0.20 | Binding ≤ 10μM |
