| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 24th, 2009 | 28 | Yes |
Popular Name: (3S)-9-benzyl-5-butyl-3-isobutyl-2,5,9-triazaspiro[5.5]undecane-1,4-dione (3S)-9-benzyl-5-butyl-3-isobutyl…
| 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) | 3.60 | 10.46 | -42.65 | 2 | 5 | 1 | 54 | 386.56 | 7 | ↓ |
| 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 | 560 | 0.31 | Binding ≤ 10μM |
| CCR5-1-E | C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 900 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 560 | 0.31 | Binding ≤ 1μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 560 | 0.31 | Binding ≤ 10μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 900 | 0.30 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events |
