| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 11th, 2009 | 23 | No |
Popular Name: [(1R,2S,3R,4R,5S)-2,5-dihydroxy-3,4-diphosphonooxy-cyclohexyl] [(1R,2S,3R,4R,5S)-2,5-dihydroxy-…
| 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) | -4.45 | -6.23 | -495.51 | 3 | 14 | -5 | 255 | 399.054 | 6 | ↓ |
| Mid Mid (pH 6-8) | -4.45 | -6.23 | -461.57 | 3 | 14 | -5 | 255 | 399.054 | 6 | ↓ |
| Mid Mid (pH 6-8) | -4.45 | -6.23 | -450.52 | 3 | 14 | -5 | 255 | 399.054 | 6 | ↓ |
| Mid Mid (pH 6-8) | -4.45 | -5.09 | -634.34 | 2 | 14 | -6 | 258 | 398.046 | 6 | ↓ |
| Lo Low (pH 4.5-6) | -4.45 | -8.53 | -189.92 | 5 | 14 | -3 | 249 | 401.07 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITPR1-1-E | Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.51 | Binding ≤ 10μM |
| ITPR1-1-E | Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 32 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITPR1_RAT | P29994 | Inositol 1,4,5-trisphosphate Receptor Type 1, Rat | 0.22 | 0.59 | Binding ≤ 1μM |
| ITPR1_RAT | P29994 | Inositol 1,4,5-trisphosphate Receptor Type 1, Rat | 0.22 | 0.59 | Binding ≤ 10μM |
| ITPR1_RAT | P29994 | Inositol 1,4,5-trisphosphate Receptor Type 1, Rat | 32 | 0.46 | Functional ≤ 10μM |
