| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 24 | Yes |
Popular Name: DNC009538 DNC009538
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) | 5.89 | 8 | -8.6 | 2 | 2 | 0 | 40 | 312.368 | 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 | 281 | 0.38 | Binding ≤ 10μM |
| DHB2-1-E | Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 540 | 0.37 | Binding ≤ 10μM |
| CP1A2-2-E | Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 7160 | 0.30 | ADME/T ≤ 10μM |
| CP2B6-1-E | Cytochrome P450 2B6 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7960 | 0.30 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1640 | 0.34 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1410 | 0.34 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2770 | 0.32 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHB1_HUMAN | P14061 | Estradiol 17-beta-dehydrogenase 1, Human | 20 | 0.45 | Binding ≤ 1μM |
| DHB2_HUMAN | P37059 | Estradiol 17-beta-dehydrogenase 2, Human | 540 | 0.37 | Binding ≤ 1μM |
| DHB1_HUMAN | P14061 | Estradiol 17-beta-dehydrogenase 1, Human | 20 | 0.45 | Binding ≤ 10μM |
| DHB2_HUMAN | P37059 | Estradiol 17-beta-dehydrogenase 2, Human | 540 | 0.37 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 7160 | 0.30 | ADME/T ≤ 10μM |
| CP2B6_HUMAN | P20813 | Cytochrome P450 2B6, Human | 7960 | 0.30 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 1410 | 0.34 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 1640 | 0.34 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2770 | 0.32 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Estrogen biosynthesis | |
| Fatty acids | |
| Methylation | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| The canonical retinoid cycle in rods (twilight vision) | |
| Xenobiotics |
