| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 3rd, 2005 | 20 | Yes |
| 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) | 2.80 | 6.79 | -7.41 | 1 | 3 | 0 | 42 | 270.376 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 2.80 | 7.24 | -41.4 | 2 | 3 | 1 | 43 | 271.384 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A-2-E | Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 7700 | 0.36 | Binding ≤ 10μM |
| CP19A-2-E | Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1500 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 1600 | 0.41 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 1500 | 0.41 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Androgen biosynthesis | |
| Endogenous sterols | |
| Estrogen biosynthesis | |
| Glucocorticoid biosynthesis |
