| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 26 | Yes |
| 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) | 5.35 | 3.41 | -41.2 | 1 | 3 | 1 | 22 | 356.53 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6460 | 0.28 | Binding ≤ 10μM |
| EBP-1-E | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 15 | 0.42 | Binding ≤ 10μM |
| SC6A3-3-E | Dopamine Transporter (cluster #3 Of 3), Eukaryotic | Eukaryotes | 3620 | 0.29 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1 | 0.48 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 212 | 0.36 | Binding ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 47 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EBP_HUMAN | Q15125 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human | 15 | 0.42 | Binding ≤ 1μM |
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 14.6 | 0.42 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 212 | 0.36 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 1.03 | 0.48 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 1 | 0.48 | Binding ≤ 1μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 1.03 | 0.48 | Binding ≤ 1μM |
| EBP_CAVPO | Q60490 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig | 14.6 | 0.42 | Binding ≤ 10μM |
| EBP_HUMAN | Q15125 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human | 15 | 0.42 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 3620 | 0.29 | Binding ≤ 10μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 6460 | 0.28 | Binding ≤ 10μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 212 | 0.36 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 1.03 | 0.48 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 1 | 0.48 | Binding ≤ 10μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 1.03 | 0.48 | Binding ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 47 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Cholesterol biosynthesis | |
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
