| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 23rd, 2010 | 29 | Yes |
Popular Name: 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea 1-[4-(4-methylpiperazine-1-carbo…
| 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) | 2.90 | 8.45 | -47.29 | 3 | 6 | 1 | 66 | 407.416 | 4 | ↓ |
| Mid Mid (pH 6-8) | 2.90 | 6.1 | -13.29 | 2 | 6 | 0 | 65 | 406.408 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HYES-1-E | Epoxide Hydrolase 2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 14 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HYES_HUMAN | P34913 | Epoxide Hydratase, Human | 14 | 0.38 | Binding ≤ 1μM |
| HYES_HUMAN | P34913 | Epoxide Hydratase, Human | 14 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) |
