| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 1st, 2006 | 22 | No |
Popular Name: 3-[2-[(4-METHYLPHENYL)THIO]-5-NITROPHENYL]ACRYLIC ACID 3-[2-[(4-METHYLPHENYL)THIO]-5-NI…
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CAS Number: 175278-45-2
| 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) | 4.03 | 1.76 | -51.61 | 0 | 5 | -1 | 85 | 314.342 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PTGES-1-E | Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4600 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PTGES_HUMAN | O14684 | Prostaglandin E Synthase, Human | 4600 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
