| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 26 | Yes |
Popular Name: SB-214111 SB-214111
None
| 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) | 3.49 | 7.06 | -42.59 | 2 | 6 | 1 | 63 | 441.371 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.49 | 7.11 | -57.66 | 1 | 6 | 0 | 65 | 440.363 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.49 | 4.76 | -41.65 | 0 | 6 | -1 | 64 | 439.355 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.49 | 4.72 | -8.39 | 1 | 6 | 0 | 62 | 440.363 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT6R-2-E | Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5 | 0.45 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.27 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 6000 | 0.28 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT6R_HUMAN | P50406 | Serotonin 6 (5-HT6) Receptor, Human | 5 | 0.45 | Binding ≤ 1μM |
| 5HT6R_HUMAN | P50406 | Serotonin 6 (5-HT6) Receptor, Human | 5 | 0.45 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 10000 | 0.27 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 6000 | 0.28 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| G alpha (s) signalling events | |
| Methylation | |
| Serotonin receptors | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
