| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 37 | No |
Popular Name: dimethyl-oxo-N-[2-tert-butyl-5-(trifluoromethyl)phenyl]-BLAHcarboxamide dimethyl-oxo-N-[2-tert-butyl-5-(…
| 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) | 7.01 | 13.67 | -15.88 | 2 | 4 | 0 | 58 | 516.648 | 4 | ↓ |
| Mid Mid (pH 6-8) | 6.80 | 1.88 | -46.36 | 2 | 4 | 1 | 60 | 517.656 | 4 | ↓ |
| 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 | 1600 | 0.22 | Binding ≤ 10μM |
| 3BHS2-1-E | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1600 | 0.22 | Binding ≤ 10μM |
| 3BHS5-1-E | 3-beta-hydroxysteroid Dehydrogenase Type III (cluster #1 Of 1), Eukaryotic | Eukaryotes | 140 | 0.26 | Binding ≤ 10μM |
| 3BHS7-1-E | 3-beta-hydroxysteroid Dehydrogenase Type VII (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1600 | 0.22 | Binding ≤ 10μM |
| S5A1-1-E | Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| S5A2-1-E | Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 3BHS5_RAT | P27364 | 3-beta-hydroxysteroid Dehydrogenase Type III, Rat | 140 | 0.26 | Binding ≤ 1μM |
| 3BHS2_RAT | P22072 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat | 140 | 0.26 | Binding ≤ 1μM |
| S5A1_RAT | P24008 | Steroid 5-alpha-reductase 1, Rat | 0.1 | 0.38 | Binding ≤ 1μM |
| S5A1_HUMAN | P18405 | Steroid 5-alpha-reductase 1, Human | 8.8 | 0.30 | Binding ≤ 1μM |
| S5A2_RAT | P31214 | Steroid 5-alpha-reductase 2, Rat | 0.17 | 0.37 | Binding ≤ 1μM |
| S5A2_HUMAN | P31213 | Steroid 5-alpha-reductase 2, Human | 0.1 | 0.38 | Binding ≤ 1μM |
| 3BHS5_RAT | P27364 | 3-beta-hydroxysteroid Dehydrogenase Type III, Rat | 140 | 0.26 | Binding ≤ 10μM |
| 3BHS7_HUMAN | Q9H2F3 | 3-beta-hydroxysteroid Dehydrogenase Type VII, Human | 1600 | 0.22 | Binding ≤ 10μM |
| 3BHS1_HUMAN | P14060 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I, Human | 1600 | 0.22 | Binding ≤ 10μM |
| 3BHS2_HUMAN | P26439 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Human | 1600 | 0.22 | Binding ≤ 10μM |
| 3BHS2_RAT | P22072 | 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat | 140 | 0.26 | Binding ≤ 10μM |
| S5A1_RAT | P24008 | Steroid 5-alpha-reductase 1, Rat | 0.1 | 0.38 | Binding ≤ 10μM |
| S5A1_HUMAN | P18405 | Steroid 5-alpha-reductase 1, Human | 8.8 | 0.30 | Binding ≤ 10μM |
| S5A2_RAT | P31214 | Steroid 5-alpha-reductase 2, Rat | 0.17 | 0.37 | Binding ≤ 10μM |
| S5A2_HUMAN | P31213 | Steroid 5-alpha-reductase 2, Human | 0.1 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Androgen biosynthesis | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis | |
| Synthesis of bile acids and bile salts via 24-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
