| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 26th, 2004 | 19 | Yes |
Popular Name: 4-[(1R,4S,5R)-6-methyl-1-methylol-3-oxabicyclo[3.3.1]non-6-en-4-yl]phenol 4-[(1R,4S,5R)-6-methyl-1-methylo…
| 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) | 2.54 | -3.38 | -5.95 | 2 | 3 | 0 | 49 | 260.333 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-2-E | Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic | Eukaryotes | 3200 | 0.40 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 850 | 0.45 | Binding ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 20 | 0.57 | Functional ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.57 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 20 | 0.57 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 850 | 0.45 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 3200 | 0.40 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 850 | 0.45 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 20 | 0.57 | Functional ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 20 | 0.57 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 20 | 0.57 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
