| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 24 | Yes |
Popular Name: 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methyl-indol-3-yl]acetic 2-[1-[(4-bromophenyl)methyl]-5-m…
| 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) | 4.24 | 1.07 | -58.64 | 0 | 4 | -1 | 54 | 387.253 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 9 | 0.47 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 9 | 0.47 | Binding ≤ 1μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 9 | 0.47 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2500 | 0.33 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
