| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 6th, 2009 | 35 | Yes |
Popular Name: 2-(4-isopropylphenyl)-3-[4-[2-(1-piperidyl)ethoxy]phenoxy]benzothiophen-6-ol 2-(4-isopropylphenyl)-3-[4-[2-(1…
| 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) | 8.41 | 15.24 | -40.88 | 2 | 4 | 1 | 43 | 488.673 | 8 | ↓ |
| Hi High (pH 8-9.5) | 8.41 | 12.89 | -10.42 | 1 | 4 | 0 | 42 | 487.665 | 8 | ↓ |
| Hi High (pH 8-9.5) | 8.41 | 16.03 | -66.1 | 1 | 4 | 0 | 46 | 487.665 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.36 | Binding ≤ 10μM |
| Z81068-1-O | Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other | Other | 16 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 0.1 | 0.40 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 0.63 | 0.37 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 0.1 | 0.40 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 0.63 | 0.37 | Binding ≤ 10μM |
| Z81068 | Z81068 | Ishikawa (Uterine Carcinoma Cells) | 16.2 | 0.31 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
