| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2009 | 26 | Yes |
Popular Name: 2-[2,5-dimethyl-3-(8-methyl-4-quinolyl)indol-1-yl]acetic 2-[2,5-dimethyl-3-(8-methyl-4-qu…
| 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) | 4.48 | 13.24 | -49.97 | 0 | 4 | -1 | 58 | 343.406 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 4.48 | 13.59 | -62.19 | 1 | 4 | 0 | 59 | 344.414 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDR-1-E | Aldose Reductase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 150 | 0.37 | Binding ≤ 10μM |
| GPR44-1-E | G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.46 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 3000 | 0.30 | Binding ≤ 10μM |
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 3000 | 0.30 | Binding ≤ 10μM |
| SC6A4-2-E | Serotonin Transporter (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2000 | 0.31 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.29 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2500 | 0.30 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDR_RAT | P07943 | Aldose Reductase, Rat | 150 | 0.37 | Binding ≤ 1μM |
| GPR44_HUMAN | Q9Y5Y4 | G Protein-coupled Receptor 44, Human | 2.6 | 0.46 | Binding ≤ 1μM |
| ALDR_RAT | P07943 | Aldose Reductase, Rat | 150 | 0.37 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 3000 | 0.30 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 3000 | 0.30 | Binding ≤ 10μM |
| GPR44_HUMAN | Q9Y5Y4 | G Protein-coupled Receptor 44, Human | 2.6 | 0.46 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 2000 | 0.31 | Binding ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 2500 | 0.30 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 5000 | 0.29 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| CYP2E1 reactions | |
| G alpha (i) signalling events | |
| Nicotinamide salvaging | |
| Pregnenolone biosynthesis | |
| Prostanoid ligand receptors | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Xenobiotics |
