| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2009 | 32 | Yes |
Popular Name: (1S)-2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (1S)-2-benzyl-1-[4-(2-pyrrolidin…
| 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) | 4.90 | 13.74 | -86.94 | 3 | 4 | 2 | 38 | 430.592 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.90 | 9.31 | -8.49 | 1 | 4 | 0 | 36 | 428.576 | 7 | ↓ |
| Mid Mid (pH 6-8) | 4.90 | 11.87 | -39.71 | 2 | 4 | 1 | 37 | 429.584 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 5 | 0.36 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 42 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 4.7 | 0.36 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 42.2 | 0.32 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 4.7 | 0.36 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 42.2 | 0.32 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
