| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 37 | 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) | 3.50 | 16.04 | -72.01 | 2 | 6 | 1 | 64 | 514.685 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.06e-02 g/l | DrugBank-approved |
| Target | CCR5 | Selleck Chemicals |
| 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 | 14 | 0.30 | Binding ≤ 10μM |
| CCR5-1-E | C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 8 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.2 | 0.37 | Binding ≤ 1μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.2 | 0.37 | Binding ≤ 10μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 0.2 | 0.37 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.3 | 0.36 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events |
