| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 28 | No |
| 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) | 3.89 | 7.62 | -12.34 | 2 | 5 | 0 | 70 | 388.552 | 2 | ↓ |
| Hi High (pH 8-9.5) | 3.69 | 7.79 | -65.76 | 1 | 5 | 0 | 74 | 388.552 | 2 | ↓ |
| Mid Mid (pH 6-8) | 3.69 | 7.08 | -41.08 | 2 | 5 | 1 | 72 | 389.56 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 3BHS1-2-E | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic | Eukaryotes | 62 | 0.36 | Binding ≤ 10μM |
| 3BHS2-1-E | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic | Eukaryotes | 62 | 0.36 | Binding ≤ 10μM |
| S5A1-1-E | Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 38 | 0.37 | Binding ≤ 10μM |
| S5A2-1-E | Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.45 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 3BHS1_HUMAN | P14060 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human | 62 | 0.36 | Binding ≤ 1μM |
| 3BHS2_HUMAN | P26439 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human | 62 | 0.36 | Binding ≤ 1μM |
| S5A1_HUMAN | P18405 | Steroid 5-alpha-reductase 1, Human | 38 | 0.37 | Binding ≤ 1μM |
| S5A2_HUMAN | P31213 | Steroid 5-alpha-reductase 2, Human | 0.6 | 0.46 | Binding ≤ 1μM |
| 3BHS1_HUMAN | P14060 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human | 62 | 0.36 | Binding ≤ 10μM |
| 3BHS2_HUMAN | P26439 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human | 62 | 0.36 | Binding ≤ 10μM |
| S5A1_HUMAN | P18405 | Steroid 5-alpha-reductase 1, Human | 38 | 0.37 | Binding ≤ 10μM |
| S5A2_HUMAN | P31213 | Steroid 5-alpha-reductase 2, Human | 0.6 | 0.46 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Androgen biosynthesis | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis |
