| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 14th, 2008 | 32 | Yes |
Popular Name: KURARINONE KURARINONE
| 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) | 6.19 | 6.87 | -13.88 | 3 | 6 | 0 | 96 | 438.52 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-2-E | Beta-secretase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 7200 | 0.22 | Binding ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 4600 | 0.23 | Binding ≤ 10μM |
| PGH1-5-E | Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic | Eukaryotes | 600 | 0.27 | Binding ≤ 10μM |
| SC5A2-1-E | Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1700 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 600 | 0.27 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 3300 | 0.24 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 600 | 0.27 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 1660 | 0.25 | Binding ≤ 10μM |
| SC5A2_HUMAN | P31639 | Sodium/glucose Cotransporter 2, Human | 1700 | 0.25 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Hexose transport | |
| Inositol transporters | |
| Na+-dependent glucose transporters | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
