| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 1st, 2009 | 36 | 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) | 3.36 | 18.32 | -95.68 | 2 | 6 | 1 | 66 | 487.668 | 8 | ↓ |
| Hi High (pH 8-9.5) | 3.36 | 16.27 | -46.03 | 1 | 6 | 0 | 65 | 486.66 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.36 | 18.79 | -134.1 | 3 | 6 | 2 | 68 | 488.676 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.36 | 17.29 | -66.86 | 1 | 6 | 0 | 65 | 486.66 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.36 | 17.3 | -56.84 | 2 | 6 | 1 | 66 | 487.668 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.36 | 17.15 | -90.5 | 2 | 6 | 1 | 66 | 487.668 | 8 | ↓ |
| 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 | 0 | 0.00 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 2700 | 0.22 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.42 | 0.36 | Binding ≤ 1μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.42 | 0.36 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2700 | 0.22 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events | |
| Voltage gated Potassium channels |
