| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 5th, 2010 | 42 | No |
| 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) | 4.28 | 10.51 | -22.17 | 1 | 9 | 0 | 97 | 608.526 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.28 | 13.07 | -64.28 | 2 | 9 | 1 | 98 | 609.534 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| UR2R-1-E | Urotensin II Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.28 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2000 | 0.19 | Functional ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 5000 | 0.18 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| UR2R_HUMAN | Q9UKP6 | Urotensin II Receptor, Human | 4 | 0.28 | Binding ≤ 1μM |
| UR2R_HUMAN | Q9UKP6 | Urotensin II Receptor, Human | 4 | 0.28 | Binding ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 2000 | 0.19 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 5000 | 0.18 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Peptide ligand-binding receptors | |
| Xenobiotics |
