| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 17 | Yes |
Popular Name: YA-1682 YA-1682
| 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) | 4.41 | 7.29 | -8.3 | 1 | 1 | 0 | 20 | 220.271 | 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 | 2257 | 0.47 | Binding ≤ 10μM |
| DHB2-1-E | Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4007 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHB1_HUMAN | P14061 | Estradiol 17-beta-dehydrogenase 1, Human | 2257 | 0.47 | Binding ≤ 10μM |
| DHB2_HUMAN | P37059 | Estradiol 17-beta-dehydrogenase 2, Human | 4007 | 0.44 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Estrogen biosynthesis | |
| The canonical retinoid cycle in rods (twilight vision) |
