| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 10th, 2009 | 24 | No |
Popular Name: [(1R,2S,3S,4S,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] [(1R,2S,3S,4S,5R,6R)-2,3,6-trihy…
| 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) | -4.71 | -7.85 | -481.15 | 4 | 15 | -5 | 275 | 415.053 | 6 | ↓ |
| Mid Mid (pH 6-8) | -4.71 | -7.85 | -481.58 | 4 | 15 | -5 | 275 | 415.053 | 6 | ↓ |
| Mid Mid (pH 6-8) | -4.71 | -7.85 | -450.13 | 4 | 15 | -5 | 275 | 415.053 | 6 | ↓ |
| Mid Mid (pH 6-8) | -4.71 | -6.7 | -626.88 | 3 | 15 | -6 | 278 | 414.045 | 6 | ↓ |
| Mid Mid (pH 6-8) | -4.71 | -7.85 | -461.06 | 4 | 15 | -5 | 275 | 415.053 | 6 | ↓ |
| Lo Low (pH 4.5-6) | -4.71 | -10.75 | -198.89 | 6 | 15 | -3 | 269 | 417.069 | 6 | ↓ |
| Lo Low (pH 4.5-6) | -4.71 | -10.14 | -189.28 | 6 | 15 | -3 | 269 | 417.069 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| IP3KA-1-E | Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6300 | 0.30 | Binding ≤ 10μM |
| IP3KB-1-E | Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3550 | 0.32 | Binding ≤ 10μM |
| IP3KC-1-E | Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3550 | 0.32 | Binding ≤ 10μM |
| ITPR1-1-E | Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.51 | Binding ≤ 10μM |
| ITPR1-1-E | Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.48 | Binding ≤ 10μM |
| ITPR2-1-E | Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.51 | Binding ≤ 10μM |
| ITPR2-1-E | Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.48 | Binding ≤ 10μM |
| ITPR3-1-E | Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.51 | Binding ≤ 10μM |
| ITPR3-1-E | Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.48 | Binding ≤ 10μM |
| P79248-1-E | Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.45 | Binding ≤ 10μM |
| PLCL1-1-E | Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic | Eukaryotes | 40 | 0.43 | Binding ≤ 10μM |
| Z50587-2-O | Homo Sapiens (cluster #2 Of 9), Other | Other | 120 | 0.40 | Functional ≤ 10μM |
| Z50592-2-O | Oryctolagus Cuniculus (cluster #2 Of 8), Other | Other | 400 | 0.37 | Functional ≤ 10μM |
| Z50597-4-O | Rattus Norvegicus (cluster #4 Of 12), Other | Other | 90 | 0.41 | Functional ≤ 10μM |
| Z80193-3-O | L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other | Other | 740 | 0.36 | Functional ≤ 10μM |
| Z80419-2-O | RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other | Other | 4300 | 0.31 | Functional ≤ 10μM |
| Z80471-1-O | SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other | Other | 52 | 0.42 | Functional ≤ 10μM |
| Z81205-1-O | Lvec Cell Line (cluster #1 Of 1), Other | Other | 247 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PLCL1_RAT | Q62688 | Inositol 1,4,5-trisphosphate Binding Protein, Rat | 150 | 0.40 | Binding ≤ 1μM |
| ITPR1_RAT | P29994 | Inositol 1,4,5-trisphosphate Receptor Type 1, Rat | 1.7 | 0.51 | Binding ≤ 1μM |
| ITPR1_BOVIN | Q9TU34 | Inositol 1,4,5-trisphosphate Receptor Type 1, Bovin | 5.5 | 0.48 | Binding ≤ 1μM |
| ITPR1_HUMAN | Q14643 | Inositol 1,4,5-trisphosphate Receptor Type 1, Human | 33.5 | 0.44 | Binding ≤ 1μM |
| ITPR2_HUMAN | Q14571 | Inositol 1,4,5-trisphosphate Receptor Type 2, Human | 33.5 | 0.44 | Binding ≤ 1μM |
| ITPR2_RAT | P29995 | Inositol 1,4,5-trisphosphate Receptor Type 2, Rat | 1.7 | 0.51 | Binding ≤ 1μM |
| ITPR2_BOVIN | Q8WN96 | Inositol 1,4,5-trisphosphate Receptor Type 2, Bovin | 5.5 | 0.48 | Binding ≤ 1μM |
| ITPR3_HUMAN | Q14573 | Inositol 1,4,5-trisphosphate Receptor Type 3, Human | 33.5 | 0.44 | Binding ≤ 1μM |
| ITPR3_BOVIN | Q8WN95 | Inositol 1,4,5-trisphosphate Receptor Type 3, Bovin | 5.5 | 0.48 | Binding ≤ 1μM |
| ITPR3_RAT | Q63269 | Inositol 1,4,5-trisphosphate Receptor Type 3, Rat | 1.7 | 0.51 | Binding ≤ 1μM |
| P79248_PIG | P79248 | Type 1 InsP3 Receptor Isoform S2, Pig | 20 | 0.45 | Binding ≤ 1μM |
| IP3KC_RAT | Q80ZG2 | Inositol 1,4,5-trisphosphate 3 Kinase C, Rat | 3550 | 0.32 | Binding ≤ 10μM |
| PLCL1_RAT | Q62688 | Inositol 1,4,5-trisphosphate Binding Protein, Rat | 150 | 0.40 | Binding ≤ 10μM |
| ITPR1_HUMAN | Q14643 | Inositol 1,4,5-trisphosphate Receptor Type 1, Human | 33.5 | 0.44 | Binding ≤ 10μM |
| ITPR1_BOVIN | Q9TU34 | Inositol 1,4,5-trisphosphate Receptor Type 1, Bovin | 5.5 | 0.48 | Binding ≤ 10μM |
| ITPR1_RAT | P29994 | Inositol 1,4,5-trisphosphate Receptor Type 1, Rat | 1.7 | 0.51 | Binding ≤ 10μM |
| ITPR2_HUMAN | Q14571 | Inositol 1,4,5-trisphosphate Receptor Type 2, Human | 33.5 | 0.44 | Binding ≤ 10μM |
| ITPR2_RAT | P29995 | Inositol 1,4,5-trisphosphate Receptor Type 2, Rat | 1.7 | 0.51 | Binding ≤ 10μM |
| ITPR2_BOVIN | Q8WN96 | Inositol 1,4,5-trisphosphate Receptor Type 2, Bovin | 5.5 | 0.48 | Binding ≤ 10μM |
| ITPR3_HUMAN | Q14573 | Inositol 1,4,5-trisphosphate Receptor Type 3, Human | 33.5 | 0.44 | Binding ≤ 10μM |
| ITPR3_BOVIN | Q8WN95 | Inositol 1,4,5-trisphosphate Receptor Type 3, Bovin | 5.5 | 0.48 | Binding ≤ 10μM |
| ITPR3_RAT | Q63269 | Inositol 1,4,5-trisphosphate Receptor Type 3, Rat | 1.7 | 0.51 | Binding ≤ 10μM |
| IP3KA_RAT | P17105 | Inositol-trisphosphate 3-kinase A, Rat | 2600 | 0.33 | Binding ≤ 10μM |
| IP3KB_RAT | P42335 | Inositol-trisphosphate 3-kinase B, Rat | 3550 | 0.32 | Binding ≤ 10μM |
| P79248_PIG | P79248 | Type 1 InsP3 Receptor Isoform S2, Pig | 20 | 0.45 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 120 | 0.40 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 123 | 0.40 | Functional ≤ 10μM |
| Z81205 | Z81205 | Lvec Cell Line | 247 | 0.39 | Functional ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 1670 | 0.34 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 100 | 0.41 | Functional ≤ 10μM |
| Z80419 | Z80419 | RBL-1 (Basophilic Leukemia Cells) | 170 | 0.39 | Functional ≤ 10μM |
| Z80471 | Z80471 | SH-SY5 (Bone Marrow Neuroblastoma Cells) | 171.4 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Antigen activates B Cell Receptor (BCR) leading to generation of second messenge | |
| Ca2+ pathway | |
| cGMP effects | |
| DAG and IP3 signaling | |
| Effects of PIP2 hydrolysis | |
| Elevation of cytosolic Ca2+ levels | |
| FCERI mediated Ca+2 mobilization | |
| Glucagon-like Peptide-1 (GLP1) regulates insulin secretion | |
| PLC beta mediated events | |
| Regulation of insulin secretion | |
| Role of phospholipids in phagocytosis | |
| Synthesis of IP3 and IP4 in the cytosol | |
| VEGFR2 mediated cell proliferation |
No pre-computed analogs available. Try a structural similarity search.