| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 30 | 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) | 4.14 | 11.69 | -15.25 | 1 | 7 | 0 | 86 | 422.51 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OX1R-1-E | Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 794 | 0.28 | Functional ≤ 10μM |
| OX2R-1-E | Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.41 | Functional ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2000 | 0.27 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OX1R_HUMAN | O43613 | Orexin Receptor 1, Human | 794.328235 | 0.28 | Functional ≤ 10μM |
| OX2R_HUMAN | O43614 | Orexin Receptor 2, Human | 1.58489319 | 0.41 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2000 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| G alpha (q) signalling events | |
| Orexin and neuropeptides FF and QRFP bind to their respective receptors | |
| Xenobiotics |
