| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 26th, 2005 | 31 | Yes |
(E)-1-(2-(4-(1-(4-Iodophenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)pyrrolidine
116057-75-1; D04496; Idoxifene (USAN/INN)
Pyrrolidine,1-[2-[4-[(1E)-1-(4-iodophenyl)-2-phenyl-1-buten-1-yl]phenoxy]ethyl]-
| 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) | 7.55 | 2.17 | -34.72 | 1 | 2 | 1 | 13 | 524.466 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 8 | 0.37 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8 | 0.37 | Binding ≤ 10μM |
| O77823-1-E | Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.26 | Binding ≤ 10μM |
| PDE1A-1-E | Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.26 | Binding ≤ 10μM |
| PDE1B-1-E | Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.26 | Binding ≤ 10μM |
| PDE1C-1-E | Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.26 | Binding ≤ 10μM |
| O77823-1-E | Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.26 | Functional ≤ 10μM |
| PDE1A-1-E | Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.26 | Functional ≤ 10μM |
| PDE1B-1-E | Phosphodiesterase 1B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1500 | 0.26 | Functional ≤ 10μM |
| PDE1C-1-E | Phosphodiesterase 1C (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1500 | 0.26 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 7300 | 0.23 | Functional ≤ 10μM |
| Z81068-1-O | Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other | Other | 7 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 7.5 | 0.37 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 7.5 | 0.37 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 7.5 | 0.37 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 7.5 | 0.37 | Binding ≤ 10μM |
| PDE1A_HUMAN | P54750 | Phosphodiesterase 1A, Human | 1500 | 0.26 | Binding ≤ 10μM |
| PDE1B_HUMAN | Q01064 | Phosphodiesterase 1B, Human | 1500 | 0.26 | Binding ≤ 10μM |
| PDE1C_HUMAN | Q14123 | Phosphodiesterase 1C, Human | 1500 | 0.26 | Binding ≤ 10μM |
| O77823_PIG | O77823 | Phosphodiesterase 4A, Pig | 1500 | 0.26 | Binding ≤ 10μM |
| Z81068 | Z81068 | Ishikawa (Uterine Carcinoma Cells) | 7 | 0.37 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 7300 | 0.23 | Functional ≤ 10μM |
| PDE1A_HUMAN | P54750 | Phosphodiesterase 1A, Human | 1500 | 0.26 | Functional ≤ 10μM |
| PDE1B_HUMAN | Q01064 | Phosphodiesterase 1B, Human | 1500 | 0.26 | Functional ≤ 10μM |
| PDE1C_HUMAN | Q14123 | Phosphodiesterase 1C, Human | 1500 | 0.26 | Functional ≤ 10μM |
| O77823_PIG | O77823 | Phosphodiesterase 4A, Pig | 1500 | 0.26 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Cam-PDE 1 activation | |
| cGMP effects | |
| DARPP-32 events | |
| G alpha (s) signalling events | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
