| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 28 | No |
Popular Name: (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate (17beta)-17-(cyanomethyl)-2-meth…
None
| 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) | 2.99 | 6.96 | -19.16 | 2 | 6 | 0 | 102 | 404.532 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.59e-03 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 1500 | 0.29 | Binding ≤ 10μM |
| STS-1-E | Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 130 | 0.34 | Binding ≤ 10μM |
| Z81057-1-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other | Other | 30 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| STS_HUMAN | P08842 | Steryl-sulfatase Precursor, Human | 130 | 0.34 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 1500 | 0.29 | Binding ≤ 10μM |
| STS_HUMAN | P08842 | Steryl-sulfatase Precursor, Human | 130 | 0.34 | Binding ≤ 10μM |
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 30 | 0.38 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Glycosphingolipid metabolism | |
| Reversible hydration of carbon dioxide | |
| The activation of arylsulfatases |
