| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 30th, 2005 | 18 | No |
Popular Name: 2-(3-pyridylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one 2-(3-pyridylmethylidene)-1,2,3,4…
| 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) | 2.84 | 0.93 | -8.41 | 0 | 2 | 0 | 30 | 235.286 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 2.84 | 1.04 | -41.8 | 1 | 2 | 1 | 31 | 236.294 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B2-1-E | Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.39 | Binding ≤ 10μM |
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9200 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 10000 | 0.39 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 9200 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Estrogen biosynthesis | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis |
