| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 1st, 2009 | 43 | 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) | 5.25 | 21.52 | -104.8 | 2 | 6 | 1 | 66 | 581.756 | 9 | ↓ |
| Hi High (pH 8-9.5) | 5.25 | 19.21 | -44.36 | 1 | 6 | 0 | 65 | 580.748 | 9 | ↓ |
| Mid Mid (pH 6-8) | 5.25 | 21.97 | -158.44 | 3 | 6 | 2 | 68 | 582.764 | 9 | ↓ |
| Mid Mid (pH 6-8) | 5.25 | 21.51 | -90.53 | 2 | 6 | 1 | 66 | 581.756 | 9 | ↓ |
| Mid Mid (pH 6-8) | 5.25 | 21.28 | -60.15 | 2 | 6 | 1 | 66 | 581.756 | 9 | ↓ |
| Mid Mid (pH 6-8) | 5.25 | 21.01 | -63.08 | 1 | 6 | 0 | 65 | 580.748 | 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 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.8 | 0.30 | Binding ≤ 1μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.8 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events |
