| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2009 | 25 | No |
Popular Name: [(3R)-3-amino-4-(3-octylanilino)-4-oxo-butyl]phosphonic [(3R)-3-amino-4-(3-octylanilino)…
| 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) | 2.85 | 5.69 | -48.05 | 5 | 6 | 0 | 117 | 370.43 | 12 | ↓ |
| Mid Mid (pH 6-8) | 2.85 | 6.81 | -103.54 | 4 | 6 | -1 | 120 | 369.422 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S1PR1-1-E | Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 30 | 0.42 | Binding ≤ 10μM |
| S1PR3-1-E | Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 300 | 0.37 | Binding ≤ 10μM |
| S1PR4-1-E | Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6100 | 0.29 | Functional ≤ 10μM |
| S1PR5-1-E | Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 33 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S1PR1_HUMAN | P21453 | Sphingosine 1-phosphate Receptor Edg-1, Human | 30 | 0.42 | Binding ≤ 1μM |
| S1PR3_HUMAN | Q99500 | Sphingosine 1-phosphate Receptor Edg-3, Human | 300 | 0.37 | Binding ≤ 1μM |
| S1PR1_HUMAN | P21453 | Sphingosine 1-phosphate Receptor Edg-1, Human | 30 | 0.42 | Binding ≤ 10μM |
| S1PR3_HUMAN | Q99500 | Sphingosine 1-phosphate Receptor Edg-3, Human | 300 | 0.37 | Binding ≤ 10μM |
| S1PR4_HUMAN | O95977 | Sphingosine 1-phosphate Receptor Edg-6, Human | 6100 | 0.29 | Functional ≤ 10μM |
| S1PR5_HUMAN | Q9H228 | Sphingosine 1-phosphate Receptor Edg-8, Human | 33 | 0.42 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| Lysosphingolipid and LPA receptors |
