| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 20 | Yes |
Popular Name: [1,1' [1,1'
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) | 4.52 | 5.61 | -8.1 | 2 | 2 | 0 | 40 | 262.308 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHB1-1-E | Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 173 | 0.47 | Binding ≤ 10μM |
| DHB2-1-E | Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2259 | 0.40 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1900 | 0.40 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2100 | 0.40 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHB1_HUMAN | P14061 | Estradiol 17-beta-dehydrogenase 1, Human | 173 | 0.47 | Binding ≤ 1μM |
| DHB1_HUMAN | P14061 | Estradiol 17-beta-dehydrogenase 1, Human | 173 | 0.47 | Binding ≤ 10μM |
| DHB2_HUMAN | P37059 | Estradiol 17-beta-dehydrogenase 2, Human | 2259 | 0.40 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 1900 | 0.40 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2100 | 0.40 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| Estrogen biosynthesis | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| The canonical retinoid cycle in rods (twilight vision) | |
| Xenobiotics |
