| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 33 | Yes |
Popular Name: [3-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]-(4-pyridyl)methanone [3-[(3-phenoxyphenyl)methyl]-3,9…
| 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) | 3.65 | 13.38 | -52.44 | 1 | 5 | 1 | 47 | 442.583 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 447 | 0.27 | Binding ≤ 10μM |
| CCR8-1-E | C-C Chemokine Receptor Type 8 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 17 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 363.078055 | 0.27 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 363.078055 | 0.27 | Binding ≤ 10μM |
| CCR8_HUMAN | P51685 | C-C Chemokine Receptor Type 8, Human | 17.3780083 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events | |
| Voltage gated Potassium channels |
