| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 18 | Yes |
Popular Name: DNC005586 DNC005586
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) | 3.91 | 4.47 | -7.8 | 2 | 2 | 0 | 40 | 236.27 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0826670A1; EP0826680A1 | IBM Patent Data |
| 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 | 229 | 0.52 | Binding ≤ 10μM |
| DHB2-1-E | Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5641 | 0.41 | Binding ≤ 10μM |
| ESR1-5-E | Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic | Eukaryotes | 230 | 0.52 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 30 | 0.59 | Binding ≤ 10μM |
| CP1A2-2-E | Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3990 | 0.42 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1050 | 0.47 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7540 | 0.40 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1580 | 0.45 | ADME/T ≤ 10μM |
| TYRO-7-F | Tyrosinase (cluster #7 Of 8), Fungal | Fungi | 6400 | 0.40 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHB1_HUMAN | P14061 | Estradiol 17-beta-dehydrogenase 1, Human | 116 | 0.54 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 230 | 0.52 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 30 | 0.59 | Binding ≤ 1μM |
| DHB1_HUMAN | P14061 | Estradiol 17-beta-dehydrogenase 1, Human | 116 | 0.54 | Binding ≤ 10μM |
| DHB2_HUMAN | P37059 | Estradiol 17-beta-dehydrogenase 2, Human | 5641 | 0.41 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 230 | 0.52 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 30 | 0.59 | Binding ≤ 10μM |
| TYRO_AGABI | O42713 | Tyrosinase, Agabi | 6400 | 0.40 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 3990 | 0.42 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 7540 | 0.40 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 1050 | 0.47 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 1580 | 0.45 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Estrogen biosynthesis | |
| Methylation | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| The canonical retinoid cycle in rods (twilight vision) | |
| Xenobiotics |
