| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 21 | No |
Popular Name: 5-Androstenediol 5-Androstenediol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 16895-59-3 , 521-17-5
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
| 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) | 3.43 | 4.81 | -3.19 | 2 | 2 | 0 | 40 | 290.447 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.50e-02 g/l | DrugBank-Street Drugs |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ANDR-2-E | Androgen Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 212 | 0.44 | Binding ≤ 10μM |
| ESR1-2-E | Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic | Eukaryotes | 210 | 0.45 | Binding ≤ 10μM |
| ESR2-2-E | Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic | Eukaryotes | 10 | 0.53 | Binding ≤ 10μM |
| ESR1-2-E | Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic | Eukaryotes | 26 | 0.51 | Functional ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6 | 0.55 | Functional ≤ 10μM |
| Z80224-2-O | MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other | Other | 1 | 0.60 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 212 | 0.44 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 210 | 0.45 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 10 | 0.53 | Binding ≤ 1μM |
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 212 | 0.44 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 210 | 0.45 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 10 | 0.53 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 26 | 0.51 | Functional ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 6 | 0.55 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1.41 | 0.59 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
No pre-computed analogs available. Try a structural similarity search.