| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 1st, 2009 | 41 | No |
None
| 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) | 4.35 | 19.41 | -99.45 | 2 | 6 | 1 | 66 | 573.655 | 9 | ↓ |
| Hi High (pH 8-9.5) | 4.35 | 17.43 | -45.01 | 1 | 6 | 0 | 65 | 572.647 | 9 | ↓ |
| Mid Mid (pH 6-8) | 4.35 | 17.59 | -66.61 | 1 | 6 | 0 | 65 | 572.647 | 9 | ↓ |
| Lo Low (pH 4.5-6) | 4.35 | 19.87 | -145.22 | 3 | 6 | 2 | 68 | 574.663 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5-1-E | C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.31 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 10000 | 0.17 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.82 | 0.31 | Binding ≤ 1μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.82 | 0.31 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 10000 | 0.17 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events | |
| Voltage gated Potassium channels |
