| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 14th, 2010 | 23 | 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) | 4.93 | 12.05 | -5.87 | 0 | 1 | 0 | 13 | 303.38 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 4.93 | 12.51 | -37.11 | 1 | 1 | 1 | 14 | 304.388 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B2-1-E | Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 518 | 0.38 | Binding ≤ 10μM |
| CP17A-1-E | Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 163 | 0.41 | Binding ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2173 | 0.34 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 518 | 0.38 | Binding ≤ 1μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 163 | 0.41 | Binding ≤ 1μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 518 | 0.38 | Binding ≤ 10μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 163 | 0.41 | Binding ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2173 | 0.34 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Androgen biosynthesis | |
| Endogenous sterols | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis | |
| Xenobiotics |
