| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 1st, 2009 | 32 | Yes |
Popular Name: (1R,2S)-1-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-phenyl-tetralin-6-ol (1R,2S)-1-[4-[2-[(3R)-3-methylpy…
| 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) | 6.54 | 13.92 | -40.84 | 2 | 3 | 1 | 34 | 428.596 | 6 | ↓ |
| Hi High (pH 8-9.5) | 6.54 | 11.4 | -7.53 | 1 | 3 | 0 | 33 | 427.588 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1 | 0.39 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.39 | Binding ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 0.5 | 0.41 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 0.6 | 0.40 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 0.5 | 0.41 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 0.6 | 0.40 | Binding ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 0.1 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
